decompiled_code:
int __fastcall initial_output_min(_DWORD *a1, __int64 a2, __int64 a3)
{
int v4; // eax
int result; // eax
unsigned int v6; // er12
__int64 v7; // rcx
unsigned int v8; // er12
__int64 v9; // [rsp+0h] [rbp-28h]
double v10; // [rsp+8h] [rbp-20h]

v4 = *(_DWORD *)(a2 + 316);
if ( v4 == 1 )
{
v9 = LC1;
v10 = *(double *)&LC2;
}
else if ( v4 == 2 )
{
v10 = *(double *)&LC2;
v9 = LC2;
}
else
{
v9 = LC0;
v10 = *(double *)&LC2;
}
printf("Initial intra energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1152));
printf("Initial inter energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1128));
printf("Initial kinetic energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1336));
if ( a1[329] == 1 )
{
printf("Initial VDW energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1280));
printf("Initial Coul energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1288));
}
printf("Initial Bond energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1184));
printf("Initial Bendbnd_bond energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1224));
printf("Initial Watts_bond energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1240));
printf(
"Initial Total Bond energy %.10g\n",
(*(double *)(a2 + 1224) + *(double *)(a2 + 1184) + *(double *)(a2 + 1240)) * *(double *)&v9);
printf("Initial Bend energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1192));
printf("Initial Bendbnd_bend energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1232));
printf("Initial Watts_bend energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1248));
printf(
"Initial Total Bend energy %.10g\n",
(*(double *)(a2 + 1232) + *(double *)(a2 + 1192) + *(double *)(a2 + 1248)) * *(double *)&v9);
printf("Initial Torsion energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1200));
printf("Initial onefour energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1208));
printf("Initial surface energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1176));
printf("Initial volume %.10g\n", *(double *)(a2 + 1384) * 0.529177 * 0.529177 * 0.529177);
result = printf(
"Initial Atm temperature %.10g\n",
(*(double *)(a2 + 1336) + *(double *)(a2 + 1336)) * v10 / (double)(int)a1[5]);
if ( *(_DWORD *)(a2 + 352) == 3 && *(_DWORD *)a2 == 1 )
result = printf(
"Initial Pint (Cnstr-cntrb=0) %.10g\n",
(*(double *)(*(_QWORD *)(a2 + 944) + 8LL)
+ *(double *)(*(_QWORD *)(a2 + 960) + 8LL)
+ *(double *)(*(_QWORD *)(a2 + 944) + 40LL)
+ *(double *)(*(_QWORD *)(a2 + 960) + 40LL)
+ *(double *)(*(_QWORD *)(a2 + 944) + 72LL)
+ *(double *)(*(_QWORD *)(a2 + 960) + 72LL))
/ (3.0
* *(double *)(a2 + 1384)
* 0.0000000033989242));
if ( *(_DWORD *)(a2 + 156) == 1 )
{
result = printf(
"Initial NHC temperature %.10g\n",
(*(double *)(a2 + 1408) + *(double *)(a2 + 1408)) * v10 / (double)(a1[218] * a1[219]));
if ( (int)a1[1] > 1 )
result = printf(
"Initial bead NHC temperature %.10g\n",
(*(double *)(a2 + 1408) + *(double *)(a2 + 1408)) * v10 / (double)(a1[262] * a1[263]));
}
if ( *(_DWORD *)(a2 + 164) == 1 )
{
printf(
"Initial NHC temperature %.10g\n",
(*(double *)(a2 + 1408) + *(double *)(a2 + 1408)) * v10 / (double)(a1[219] * (a1[218] + 1)));
if ( (int)a1[1] > 1 )
printf(
"Initial bead NHC temperature %.10g\n",
(*(double *)(a2 + 1408) + *(double *)(a2 + 1408)) * v10 / (double)(a1[263] * (a1[262] + 1)));
result = printf("Initial Volume temperature %.10g\n", (*(double *)(a2 + 1360) + *(double *)(a2 + 1360)) * v10);
}
if ( *(_DWORD *)(a2 + 168) == 1 )
{
printf(
"Initial NHC temperature %.10g\n",
(*(double *)(a2 + 1408) + *(double *)(a2 + 1408)) * v10 / (double)(a1[219] * (a1[218] + 1)));
if ( (int)a1[1] > 1 )
printf(
"Initial bead NHC temperature %.10g\n",
(*(double *)(a2 + 1408) + *(double *)(a2 + 1408)) * v10 / (double)(a1[263] * (a1[262] + 1)));
result = printf("Initial Volume temperature %.10g\n", (*(double *)(a2 + 1360) + *(double *)(a2 + 1360)) * v10 / 9.0);
}
if ( a1[344] == 1 )
{
v6 = (*a1 - 1) * *a1 / 2 - *(_DWORD *)(a3 + 2960);
result = printf("Number of pairs = %d out of %d\n", (unsigned int)a1[363], v6);
if ( *(_DWORD *)(a2 + 508) == 1 )
result = printf("Number RESPA pairs = %d out of %d\n", (unsigned int)a1[364], v6);
}
if ( a1[345] == 1 )
{
v7 = (unsigned int)a1[387];
v8 = ((int)v7 * a1[386] * a1[385] - 1) / 2 + ((int)v7 * a1[386] * a1[385] - 1) % 2 + 1;
printf(
"ncell_a = %d, ncell_b = %d, ncell_c = %d natm_cell_max %d \n",
(unsigned int)a1[385],
(unsigned int)a1[386],
v7,
(unsigned int)a1[388]);
result = printf("# of shifts = %d out of %d\n", (unsigned int)a1[390], v8);
if ( *(_DWORD *)(a2 + 508) == 1 )
result = printf("# of respa shifts = %d out of %d\n", (unsigned int)a1[391], v8);
}
return result;
}

canonical_decompiled_code:
int __fastcall func0(_DWORD *a1, __int64 a2, __int64 a3)
{
int v4; // eax
int result; // eax
unsigned int v6; // er12
__int64 v7; // rcx
unsigned int v8; // er12
__int64 v9; // [rsp+0h] [rbp-28h]
double v10; // [rsp+8h] [rbp-20h]

v4 = *(_DWORD *)(a2 + 316);
if ( v4 == 1 )
{
v9 = LC1;
v10 = *(double *)&LC2;
}
else if ( v4 == 2 )
{
v10 = *(double *)&LC2;
v9 = LC2;
}
else
{
v9 = LC0;
v10 = *(double *)&LC2;
}
printf("Initial intra energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1152));
printf("Initial inter energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1128));
printf("Initial kinetic energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1336));
if ( a1[329] == 1 )
{
printf("Initial VDW energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1280));
printf("Initial Coul energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1288));
}
printf("Initial Bond energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1184));
printf("Initial Bendbnd_bond energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1224));
printf("Initial Watts_bond energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1240));
printf(
"Initial Total Bond energy %.10g\n",
(*(double *)(a2 + 1224) + *(double *)(a2 + 1184) + *(double *)(a2 + 1240)) * *(double *)&v9);
printf("Initial Bend energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1192));
printf("Initial Bendbnd_bend energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1232));
printf("Initial Watts_bend energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1248));
printf(
"Initial Total Bend energy %.10g\n",
(*(double *)(a2 + 1232) + *(double *)(a2 + 1192) + *(double *)(a2 + 1248)) * *(double *)&v9);
printf("Initial Torsion energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1200));
printf("Initial onefour energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1208));
printf("Initial surface energy %.10g\n", *(double *)&v9 * *(double *)(a2 + 1176));
printf("Initial volume %.10g\n", *(double *)(a2 + 1384) * 0.529177 * 0.529177 * 0.529177);
result = printf(
"Initial Atm temperature %.10g\n",
(*(double *)(a2 + 1336) + *(double *)(a2 + 1336)) * v10 / (double)(int)a1[5]);
if ( *(_DWORD *)(a2 + 352) == 3 && *(_DWORD *)a2 == 1 )
result = printf(
"Initial Pint (Cnstr-cntrb=0) %.10g\n",
(*(double *)(*(_QWORD *)(a2 + 944) + 8LL)
+ *(double *)(*(_QWORD *)(a2 + 960) + 8LL)
+ *(double *)(*(_QWORD *)(a2 + 944) + 40LL)
+ *(double *)(*(_QWORD *)(a2 + 960) + 40LL)
+ *(double *)(*(_QWORD *)(a2 + 944) + 72LL)
+ *(double *)(*(_QWORD *)(a2 + 960) + 72LL))
/ (3.0
* *(double *)(a2 + 1384)
* 0.0000000033989242));
if ( *(_DWORD *)(a2 + 156) == 1 )
{
result = printf(
"Initial NHC temperature %.10g\n",
(*(double *)(a2 + 1408) + *(double *)(a2 + 1408)) * v10 / (double)(a1[218] * a1[219]));
if ( (int)a1[1] > 1 )
result = printf(
"Initial bead NHC temperature %.10g\n",
(*(double *)(a2 + 1408) + *(double *)(a2 + 1408)) * v10 / (double)(a1[262] * a1[263]));
}
if ( *(_DWORD *)(a2 + 164) == 1 )
{
printf(
"Initial NHC temperature %.10g\n",
(*(double *)(a2 + 1408) + *(double *)(a2 + 1408)) * v10 / (double)(a1[219] * (a1[218] + 1)));
if ( (int)a1[1] > 1 )
printf(
"Initial bead NHC temperature %.10g\n",
(*(double *)(a2 + 1408) + *(double *)(a2 + 1408)) * v10 / (double)(a1[263] * (a1[262] + 1)));
result = printf("Initial Volume temperature %.10g\n", (*(double *)(a2 + 1360) + *(double *)(a2 + 1360)) * v10);
}
if ( *(_DWORD *)(a2 + 168) == 1 )
{
printf(
"Initial NHC temperature %.10g\n",
(*(double *)(a2 + 1408) + *(double *)(a2 + 1408)) * v10 / (double)(a1[219] * (a1[218] + 1)));
if ( (int)a1[1] > 1 )
printf(
"Initial bead NHC temperature %.10g\n",
(*(double *)(a2 + 1408) + *(double *)(a2 + 1408)) * v10 / (double)(a1[263] * (a1[262] + 1)));
result = printf("Initial Volume temperature %.10g\n", (*(double *)(a2 + 1360) + *(double *)(a2 + 1360)) * v10 / 9.0);
}
if ( a1[344] == 1 )
{
v6 = (*a1 - 1) * *a1 / 2 - *(_DWORD *)(a3 + 2960);
result = printf("Number of pairs = %d out of %d\n", (unsigned int)a1[363], v6);
if ( *(_DWORD *)(a2 + 508) == 1 )
result = printf("Number RESPA pairs = %d out of %d\n", (unsigned int)a1[364], v6);
}
if ( a1[345] == 1 )
{
v7 = (unsigned int)a1[387];
v8 = ((int)v7 * a1[386] * a1[385] - 1) / 2 + ((int)v7 * a1[386] * a1[385] - 1) % 2 + 1;
printf(
"ncell_a = %d, ncell_b = %d, ncell_c = %d natm_cell_max %d \n",
(unsigned int)a1[385],
(unsigned int)a1[386],
v7,
(unsigned int)a1[388]);
result = printf("# of shifts = %d out of %d\n", (unsigned int)a1[390], v8);
if ( *(_DWORD *)(a2 + 508) == 1 )
result = printf("# of respa shifts = %d out of %d\n", (unsigned int)a1[391], v8);
}
return result;
}

original_code:
void initial_output_min(CLASS *class,GENERAL_DATA *general_data,BONDED *bonded)
{
  int np_tot,npairs,nsh_tot;
  double nhc_div;
  double eu_conv=1.0;
  if(general_data->filenames.iwrite_units==0){eu_conv=1.0;}
  if(general_data->filenames.iwrite_units==1){eu_conv=627.50921;}
  if(general_data->filenames.iwrite_units==2){eu_conv=315777.0;}
  printf("Initial intra        energy  %.10g\n",
                           general_data->stat_avg.vintrat*eu_conv);
  printf("Initial inter        energy  %.10g\n",
                           general_data->stat_avg.vintert*eu_conv);
  printf("Initial kinetic      energy  %.10g\n",
                           general_data->stat_avg.kinet*eu_conv);
  if(class->energy_ctrl.isep_vvdw == 1) {
    printf("Initial VDW          energy  %.10g\n",
                           general_data->stat_avg.vvdw*eu_conv);
    printf("Initial Coul         energy  %.10g\n",
                           general_data->stat_avg.vcoul*eu_conv);
  }
  printf("Initial Bond         energy  %.10g\n",
                           general_data->stat_avg.vbondt*eu_conv);
  printf("Initial Bendbnd_bond energy  %.10g\n",
                           general_data->stat_avg.vbend_bnd_bond*eu_conv);
  printf("Initial Watts_bond energy  %.10g\n",
                           general_data->stat_avg.vbondt_watts*eu_conv);
  printf("Initial Total Bond   energy  %.10g\n",
                           (general_data->stat_avg.vbend_bnd_bond+
                            general_data->stat_avg.vbondt+
                            general_data->stat_avg.vbondt_watts)*eu_conv);
  printf("Initial Bend         energy  %.10g\n",
                           general_data->stat_avg.vbendt*eu_conv);
  printf("Initial Bendbnd_bend energy  %.10g\n",
                           general_data->stat_avg.vbend_bnd_bend*eu_conv);
  printf("Initial Watts_bend energy  %.10g\n",
                           general_data->stat_avg.vbendt_watts*eu_conv);
  printf("Initial Total Bend   energy  %.10g\n",
                           (general_data->stat_avg.vbend_bnd_bend+
                            general_data->stat_avg.vbendt+
                            general_data->stat_avg.vbendt_watts)*eu_conv);
  printf("Initial Torsion      energy  %.10g\n",
                                     general_data->stat_avg.vtorst*eu_conv);
  printf("Initial onefour      energy  %.10g\n",
                                     general_data->stat_avg.vonfot*eu_conv);
  printf("Initial surface      energy  %.10g\n",
                                     general_data->stat_avg.vsurft*eu_conv);
  printf("Initial volume               %.10g\n",general_data->stat_avg.vol
                                                 *(.529177)*(.529177)*(.529177));
  printf("Initial Atm temperature      %.10g\n",
        ((2.0*general_data->stat_avg.kinet*315777.0)/
         ((double)(class->clatoms_info.nfree))));
  if((general_data->cell.iperd==3)&&(general_data->simopts.md==1)){
    printf("Initial Pint (Cnstr-cntrb=0) %.10g\n",
       (((general_data->ptens.tvten)[1]+(general_data->ptens.pvten_tot)[1]
        +(general_data->ptens.tvten)[5]+(general_data->ptens.pvten_tot)[5]
        +(general_data->ptens.tvten)[9]+(general_data->ptens.pvten_tot)[9])
                   /(3.0*(general_data->stat_avg.vol)*3.3989242e-09)));
  }
    if(general_data->ensopts.nvt==1){
      nhc_div = (double) ( class->therm_info_class.len_nhc*
                          (class->therm_info_class.num_nhc) );
      printf("Initial NHC temperature      %.10g\n",
            ((2.0*general_data->stat_avg.kinet_nhc*315777.0)/nhc_div));
      if(class->clatoms_info.pi_beads>1){
        nhc_div = (double) ( class->therm_info_bead.len_nhc*
                           (class->therm_info_bead.num_nhc) );
        printf("Initial bead NHC temperature %.10g\n",
              ((2.0*general_data->stat_avg.kinet_nhc*315777.0)/nhc_div));
      }
    }
    if(general_data->ensopts.npt_i==1){
      nhc_div = (double) ( class->therm_info_class.len_nhc*
                          (class->therm_info_class.num_nhc +1));
      printf("Initial NHC temperature      %.10g\n",
            ((2.0*general_data->stat_avg.kinet_nhc*315777.0)/nhc_div));
      nhc_div = (double) ( class->therm_info_bead.len_nhc*
                          (class->therm_info_bead.num_nhc +1));
      if(class->clatoms_info.pi_beads>1){
       printf("Initial bead NHC temperature %.10g\n",
             ((2.0*general_data->stat_avg.kinet_nhc*315777.0)/nhc_div));
      }
      printf("Initial Volume temperature   %.10g\n",
            (2.0*general_data->stat_avg.kinet_v*315777.0));
    }
    if(general_data->ensopts.npt_f==1){
      nhc_div = (double) ( class->therm_info_class.len_nhc*
                          (class->therm_info_class.num_nhc +1));
      printf("Initial NHC temperature %.10g\n",
            ((2.0*general_data->stat_avg.kinet_nhc*315777.0)/nhc_div));
      nhc_div = (double) ( class->therm_info_bead.len_nhc*
                          (class->therm_info_bead.num_nhc +1));
      if(class->clatoms_info.pi_beads>1){
       printf("Initial bead NHC temperature %.10g\n",
            ((2.0*general_data->stat_avg.kinet_nhc*315777.0)/nhc_div));
      }
      printf("Initial Volume temperature %.10g\n",
            ((2.0*general_data->stat_avg.kinet_v*315777.0)/9.0));
    }
    if((class->nbr_list.iver)==1){
      npairs = class->nbr_list.verlist.nver_lst_now;
      np_tot = (class->clatoms_info.natm_tot)*
               (class->clatoms_info.natm_tot-1)/2
       - (bonded->excl.nlst);
      printf("Number of pairs   = %d out of %d\n",npairs,np_tot);
      if(general_data->timeinfo.int_res_ter==1){
        npairs = class->nbr_list.verlist.nver_lst_now_res;
       printf("Number RESPA pairs = %d out of %d\n",npairs,np_tot);
      }
    }
    if((class->nbr_list.ilnk)==1){
      nsh_tot = ((class->nbr_list.lnklist.ncell_a)*
                 (class->nbr_list.lnklist.ncell_b)*
               (class->nbr_list.lnklist.ncell_c)-1)/2 +
                 (((class->nbr_list.lnklist.ncell_a)*
                     (class->nbr_list.lnklist.ncell_b)*
                   (class->nbr_list.lnklist.ncell_c)-1) % 2) + 1;
      printf("ncell_a = %d, ncell_b = %d, ncell_c = %d natm_cell_max %d \n",
            class->nbr_list.lnklist.ncell_a,class->nbr_list.lnklist.ncell_b,
            class->nbr_list.lnklist.ncell_c,
             class->nbr_list.lnklist.natm_cell_max);
      printf("# of shifts = %d out of %d\n",
            class->nbr_list.lnklist.nshft_lnk,nsh_tot);
      if(general_data->timeinfo.int_res_ter==1){
       printf("# of respa shifts = %d out of %d\n",
              class->nbr_list.lnklist.nshft_lnk_res,nsh_tot);
      }
    }
}

canonical_original_code:
void initial_output_min(struct class *class, struct general_data *general_data, struct bonded *bonded)
{
  int np_tot; int npairs; int nsh_tot;
  double nhc_div;
  double eu_conv = 1.0;
  if(general_data->filenames.iwrite_units==0){eu_conv=1.0;}
  if(general_data->filenames.iwrite_units==1){eu_conv=627.50921;}
  if(general_data->filenames.iwrite_units==2){eu_conv=315777.0;}
  printf("Initial intra        energy  %.10g\n",
                           general_data->stat_avg.vintrat*eu_conv);
  printf("Initial inter        energy  %.10g\n",
                           general_data->stat_avg.vintert*eu_conv);
  printf("Initial kinetic      energy  %.10g\n",
                           general_data->stat_avg.kinet*eu_conv);
  if(class->energy_ctrl.isep_vvdw == 1) {
    printf("Initial VDW          energy  %.10g\n",
                           general_data->stat_avg.vvdw*eu_conv);
    printf("Initial Coul         energy  %.10g\n",
                           general_data->stat_avg.vcoul*eu_conv);
  }
  printf("Initial Bond         energy  %.10g\n",
                           general_data->stat_avg.vbondt*eu_conv);
  printf("Initial Bendbnd_bond energy  %.10g\n",
                           general_data->stat_avg.vbend_bnd_bond*eu_conv);
  printf("Initial Watts_bond energy  %.10g\n",
                           general_data->stat_avg.vbondt_watts*eu_conv);
  printf("Initial Total Bond   energy  %.10g\n",
                           (general_data->stat_avg.vbend_bnd_bond+
                            general_data->stat_avg.vbondt+
                            general_data->stat_avg.vbondt_watts)*eu_conv);
  printf("Initial Bend         energy  %.10g\n",
                           general_data->stat_avg.vbendt*eu_conv);
  printf("Initial Bendbnd_bend energy  %.10g\n",
                           general_data->stat_avg.vbend_bnd_bend*eu_conv);
  printf("Initial Watts_bend energy  %.10g\n",
                           general_data->stat_avg.vbendt_watts*eu_conv);
  printf("Initial Total Bend   energy  %.10g\n",
                           (general_data->stat_avg.vbend_bnd_bend+
                            general_data->stat_avg.vbendt+
                            general_data->stat_avg.vbendt_watts)*eu_conv);
  printf("Initial Torsion      energy  %.10g\n",
                                     general_data->stat_avg.vtorst*eu_conv);
  printf("Initial onefour      energy  %.10g\n",
                                     general_data->stat_avg.vonfot*eu_conv);
  printf("Initial surface      energy  %.10g\n",
                                     general_data->stat_avg.vsurft*eu_conv);
  printf("Initial volume               %.10g\n",general_data->stat_avg.vol
                                                 *(.529177)*(.529177)*(.529177));
  printf("Initial Atm temperature      %.10g\n",
        ((2.0*general_data->stat_avg.kinet*315777.0)/
         ((double)(class->clatoms_info.nfree))));
  if((general_data->cell.iperd==3)&&(general_data->simopts.md==1)){
    printf("Initial Pint (Cnstr-cntrb=0) %.10g\n",
       (((general_data->ptens.tvten)[1]+(general_data->ptens.pvten_tot)[1]
        +(general_data->ptens.tvten)[5]+(general_data->ptens.pvten_tot)[5]
        +(general_data->ptens.tvten)[9]+(general_data->ptens.pvten_tot)[9])
                   /(3.0*(general_data->stat_avg.vol)*3.3989242e-09)));
  }
    if(general_data->ensopts.nvt==1){
      nhc_div = (double) ( class->therm_info_class.len_nhc*
                          (class->therm_info_class.num_nhc) );
      printf("Initial NHC temperature      %.10g\n",
            ((2.0*general_data->stat_avg.kinet_nhc*315777.0)/nhc_div));
      if(class->clatoms_info.pi_beads>1){
        nhc_div = (double) ( class->therm_info_bead.len_nhc*
                           (class->therm_info_bead.num_nhc) );
        printf("Initial bead NHC temperature %.10g\n",
              ((2.0*general_data->stat_avg.kinet_nhc*315777.0)/nhc_div));
      }
    }
    if(general_data->ensopts.npt_i==1){
      nhc_div = (double) ( class->therm_info_class.len_nhc*
                          (class->therm_info_class.num_nhc +1));
      printf("Initial NHC temperature      %.10g\n",
            ((2.0*general_data->stat_avg.kinet_nhc*315777.0)/nhc_div));
      nhc_div = (double) ( class->therm_info_bead.len_nhc*
                          (class->therm_info_bead.num_nhc +1));
      if(class->clatoms_info.pi_beads>1){
       printf("Initial bead NHC temperature %.10g\n",
             ((2.0*general_data->stat_avg.kinet_nhc*315777.0)/nhc_div));
      }
      printf("Initial Volume temperature   %.10g\n",
            (2.0*general_data->stat_avg.kinet_v*315777.0));
    }
    if(general_data->ensopts.npt_f==1){
      nhc_div = (double) ( class->therm_info_class.len_nhc*
                          (class->therm_info_class.num_nhc +1));
      printf("Initial NHC temperature %.10g\n",
            ((2.0*general_data->stat_avg.kinet_nhc*315777.0)/nhc_div));
      nhc_div = (double) ( class->therm_info_bead.len_nhc*
                          (class->therm_info_bead.num_nhc +1));
      if(class->clatoms_info.pi_beads>1){
       printf("Initial bead NHC temperature %.10g\n",
            ((2.0*general_data->stat_avg.kinet_nhc*315777.0)/nhc_div));
      }
      printf("Initial Volume temperature %.10g\n",
            ((2.0*general_data->stat_avg.kinet_v*315777.0)/9.0));
    }
    if((class->nbr_list.iver)==1){
      npairs = class->nbr_list.verlist.nver_lst_now;
      np_tot = (class->clatoms_info.natm_tot)*
               (class->clatoms_info.natm_tot-1)/2
       - (bonded->excl.nlst);
      printf("Number of pairs   = %d out of %d\n",npairs,np_tot);
      if(general_data->timeinfo.int_res_ter==1){
        npairs = class->nbr_list.verlist.nver_lst_now_res;
       printf("Number RESPA pairs = %d out of %d\n",npairs,np_tot);
      }
    }
    if((class->nbr_list.ilnk)==1){
      nsh_tot = ((class->nbr_list.lnklist.ncell_a)*
                 (class->nbr_list.lnklist.ncell_b)*
               (class->nbr_list.lnklist.ncell_c)-1)/2 +
                 (((class->nbr_list.lnklist.ncell_a)*
                     (class->nbr_list.lnklist.ncell_b)*
                   (class->nbr_list.lnklist.ncell_c)-1) % 2) + 1;
      printf("ncell_a = %d, ncell_b = %d, ncell_c = %d natm_cell_max %d \n",
            class->nbr_list.lnklist.ncell_a,class->nbr_list.lnklist.ncell_b,
            class->nbr_list.lnklist.ncell_c,
             class->nbr_list.lnklist.natm_cell_max);
      printf("# of shifts = %d out of %d\n",
            class->nbr_list.lnklist.nshft_lnk,nsh_tot);
      if(general_data->timeinfo.int_res_ter==1){
       printf("# of respa shifts = %d out of %d\n",
              class->nbr_list.lnklist.nshft_lnk_res,nsh_tot);
      }
    }
}

variable_types: struct class { struct clatoms_info { int natm_tot; int pi_beads; int pi_beads_proc; int pi_beads_proc_st; int pi_beads_proc_end; int nfree; int nfree_pimd; int nchrg; int pi_beads_full_ter; int pi_beads_res_ter; int pi_beads_full_tra; int pi_beads_res_tra; int cg_reset_flag; int natm_mall; int nchrg_mall; int hess_calc; int natm_proc; int N_H2; int i_H2_start; int nab_initio; int myatm_start; double gamma_adb; double wght_pimd; double pi_temperature; double pi_beads_full_ter_wght; double pi_beads_res_ter_wght; double pi_beads_full_tra_wght; double pi_beads_res_tra_wght; double rcut_spread; double mass_sc_fact; int *ip_lab; int *ichrg; int *cp_vlnc_up; int *cp_atm_flag; double *mass; double *q; double *alp_pol; double *b_neut; double *roll_sc; double *text_atm; double *text_mol; double *xold; double *prekf; double *xmod; double alp_ewd; } clatoms_info; struct clatoms_tran { int pi_beads_proc; int pi_atm_proc; int pi_atm_proc_use; int pi_proc_rem; int nwork; int *sendcounts; int *senddspls; int *ifax; double *rat1_stag; double *path_eig; double *work; double *work3; double *x_trans; double *x_temp; double *xt_temp; } clatoms_tran; struct clatoms_pos { double *mass; double *x; double *vx; double *fx; double *fxt; double *fxm; double *hess_xx; } *clatoms_pos; struct ghost_atoms { int nghost_tot; int natm_comp_max; int nghost_mall; int nghost_old; int ncomp_mall; int ncomp_old; int *ighost_map; int *natm_comp; int **iatm_comp; double **coef; } ghost_atoms; struct atommaps { int nmol_typ; int nres_typ; int natm_typ; int nfreeze; int nfreeze_mall; int natm_typ_mall; int nres_typ_max; int nres_max; int nres_tot; int nres_sum; int pimd_freez_typ; char (*atm_typ)[50]; char (*res_typ)[50]; char (*mol_typ)[50]; int *nmol_jmol_typ; int *nres_1mol_jmol_typ; int *jatm_jmol_typ_strt; int *jres_jmol_typ_strt; int *ires_typ_jres_jmol_typ; int *jatm_jres_1mol_jmol_typ_strt; int *natm_1mol_jmol_typ; int *natm_jres_jmol_typ; int *nfree_1mol_jmol_typ; int *nfree_jres_jmol_typ; int *icons_jmol_typ; int *icons_jres_jmol_typ; int *natm_jmol_typ; int *iatm_mol_typ; int *iatm_res_typ; int *iatm_atm_typ; int *iatm_atm_typ_nl; int *iatm_atm_typ_nl_rev; int *imap_atm_typ_nl; int *imap_atm_typ_nl_gh; int *iatm_mol_num; int *iatm_proc_num; int *iatm_res_num; int *ighost_flag; int *freeze_flag; int *freeze_map; int *atom_label; int *cp_atm_lst; } atommaps; struct therm_info { int num_nhc; int len_nhc; int nres_nhc; int nyosh_nhc; int therm_typ; int num_nhc_proc; int num_nhc_share; int mytherm_start; double dt_nhc; int *inhc_x; int *itherm_nshare; double *ditherm_nshare_i; int *map_share; double *text_nhc; double *wdti; double **mass_nhc; } therm_info_class; struct therm_info therm_info_bead; struct therm_pos { double **x_nhc; double x_nhc_tot; } therm_class; struct therm_pos *therm_bead; struct vel_samp_class { int ivel_smpl_on; int ivel_scale_on; int nvx_smpl; int nvx_scale; int nvnhc_smpl; int iseed; double qseed; } vel_samp_class; struct energy_ctrl { int pme_on; int int_res_ter; int isep_vvdw; int iswit_vdw; int block_std_on; int iget_pe_real_inter_freq; int iget_pe_real_inter; int itime; int iget_full_inter; int iget_full_intra; int iget_full_pimd; } energy_ctrl; struct nbr_list { int iver; int ilnk; int nolst; int brnch_root_list_opt; double *x0; struct verlist { int iver_init; int iver_fill; int nolst_ver_update; int jver_pad; int nmem_min_lst; int nver_lst; int nver_lst_res; int nver_lst_now; int nver_lst_now_res; int *nter; int *jter; int *jver_off; int *nter_res; int *jter_res; int *jver_off_res; double mem_safe; } verlist; struct lnklist { int ilnk_init; int lnk_for_odd; int ncell_div_avg; int lnk_excl_safe; int lnk_vol_safe; int ncell_a; int natm_cell_max; int lnk_list_dim; int nshft_lnk; int nshft_lnk_res; double vol_lnk_map; double rcut_max; int *lnk_list; int *ishft_a; int *iexl_chk; int *ishft_a_res; int *iexl_chk_res; int *natm_cell; double *shft_wght; double *shft_wght_res; double *hmat_lnk; } lnklist; struct brnch_root { int nbrnch_tot; int nroot_tot; int natm_add_tot; int nbrnch_root_max; double brnch_root_dist_max; double cutdif_min_brnch_root; double cutdif_min_brnch_brnch; double cutdif_min_brnch_root_res; double cutdif_min_brnch_brnch_res; double r2_nocheck_dist; double r2_nocheck_dist_res; double cutskin_bb_min; double cutskin_bb_min_res; int *brnch_atm_list; int *brnch_atm_root; int *root_atm_list; int *root_atm_map; int *brnch_atm_map; int *nbrnch_of_root_big; int *nbrnch_of_root; int **ibrnch_of_root; int *natm_add; int *iatm_add; int *iatm_add_off; } brnch_root; } nbr_list; struct interact { int nsplin; int iswit_vdw; int dielectric_opt; int ishave_opt; int nter_typ; int nsplin_tot; int ninter_mall; int nsplin_mall_tot; int *inter_map_index; double dielectric_rheal; double dielectric_cut; double dielectric_eps; double brnch_root_skin; double skin; double brnch_root_cut; double rheal_res; double pten_inter_guess; double pten_kin_guess; double clong; double clong_res; double spread_now; double spread_lnk; double brnch_root_skin_lnk; double cutoff_max; double *cutoff; double *cutoff_res; double *cutti; double *cutskin; double *cutskin_res; double *cutskin_root; double *cutskin_root_res; double *vcut_coul; double *rmin_spl; double *dr_spl; double *cv0; double *cdv0; double *cv0_c; double *cdv0_c; } interact; struct int_scr { double v_lnv; double *x; double *vx; double *gx; double **x_nhc; double *vgmat; double *x_vol_nhc; double *sc; double *sc_temp; double *atm_kin; double *step_up; struct therm_scr { double *sc; double *atm_kin; } *therm_scr; } int_scr; struct ewd_scr { double *q; double *x; double *fx; double *heli; double *cossc; double *fx2; double *temp; double *helr_now; } ewd_scr; struct for_scr { int nlen; int nsplin_t; int num_brk; int intact; double wght_lnk; double wght_ter; double wght_ter_res; double wght_tra; double wght_tra_res; double wght_pimd; int *j_indext; int *i_indext2; int *j_lnk; int *j_index; int *num_brk_i; int *iexcl; int *index_atm; } for_scr; double tot_memory; struct part_mesh { int pme_on; int kmax_pme; int n_interp; int pme_res_on; int kmax_pme_res; int n_interp_res; int pme_para_opt; int nlen_pme; int nktot_pme; int ngrid_a; int nktot_pme_res; int ngrid_a_res; int ninterp_mall; int ninterp_tot_mall; int *iatemp; int *nc; int **igrid_a; int **igrid_now; double ecut; double ecut_res; double *bweight_tot_res; double *bweight_tot; double *qgrid; double *qgrid_scr; double *qgrid_tmp_real; double *qgrid_tmp_imag; double *frac_a; double *aj; double **ua; double **mn_a; double **dmn_a; double **qgrid_now; } part_mesh; struct surface { int isurf_on; int natm_typ; int nsplin_surf; int nsplin_tot; double zheal; double surface_height; double *surface_pot; double *surface_forc; double *zcut_off; double *dz_spl; double *dzi_spl; double *zmin_spl; char surface_type[50]; } surface; struct communicate { int np_beads; int myid; int myid_bead_forc; int myid_bead; int myid_bead_prime; int myid_state; int myid_forc; int myid_forc_source; int myid_forc_target; int world; int comm_beads; int comm_beads_forc; int comm_states; int comm_forc; int comm_forc_source; int comm_forc_target; int comm_faux; } communicate; struct class_comm_forc_pkg { int num_proc; int myid; int myatm_start; int mytherm_start; int *displs_atm; int *displs_therm; int comm; int world; double dbl_num_proc; struct class_plimpton_ind { int num_proc_source; int num_proc_target; int myid_source; int myid_target; int natoms_tot; int *index_src; int *index_src_even; int *index_src_odd; int *index_trg; int *index_trg_even; int *index_trg_odd; int *displs_atm_trg; int *displs_atm_src; int *src_odd_end; int *src_even_end; int *trg_odd_end; int *trg_even_end; int *src_odd_begin; int *src_even_begin; int *trg_odd_begin; int *trg_even_begin; int my_src_odd_counts; int my_src_even_counts; int my_trg_odd_counts; int my_trg_even_counts; int *my_src_odd; int *my_src_even; int *my_trg_odd; int *my_trg_even; int **jmax; int *jmin; int **imax; int source; int target; } plimpton_ind; } class_comm_forc_pkg; } *

variable_types: struct general_data { struct simopts { int md; int pimd; int minimize; int cp; int cp_pimd; int cp_wave; int cp_wave_pimd; int cp_wave_min_pimd; int cp_min; int cp_wave_min; int debug; int debug_pimd; int debug_cp; int debug_cp_pimd; int pi_beads; int pi_md_typ; int initial_spread_opt; int anneal_opt; double ann_rate; double ann_start_temp; double ann_target_temp; } simopts; struct minopts { int min_std; int min_cg; int min_diis; int diis_hist_len; int cp_min_std; int cp_min_cg; int cp_min_diis; int cp_diis_hist_len; int cp_cg_line_min_len; int min_atm_com_fix_opt; double tol_coef; double tol_atom; } minopts; struct ensopts { int nve; } ensopts; struct filenames { char *iname; char *dname; char *dnamec; char *cpname; char *ksname; char *elfname; char *cvname; char *ccname; char *cpparname; char *centname; char *forcename; int low_lim_par; int high_lim_par; int iwrite_screen; int iwrite_inst; int iwrite_dump; int iwrite_kseigs; int iwrite_confv; int iwrite_confp; int iwrite_par_confp; int iwrite_confc; int iwrite_path_cent; int ifile_open; int iwrite_conf_binary; int iwrite_units; int iwrite_atm_for; int iwrite_elf; } filenames; struct statepoint { double pext; } statepoint; struct cell { int iperd; int intra_perds; int cubic_box_flag; int hmat_int_typ; int hmat_cons_typ; int imov_cp_box; double vol; double vol_cp; double vol0; double area; double alpha_conv_dual; double *hmat; double *hmat_ewd; double *hmat_cp; double *cp_box_center; double *cp_box_center_rel; double *cp_vbox_center; double *cp_fbox_center; } cell; struct timeinfo { int ntime; int ix_respa; int int_res_ter; int nres_ter; int int_res_tor; int int_res_pimd; int iget_pe_real_inter_freq; int exit_flag; double dt; } timeinfo; struct baro { int len_nhc; double x_lnv; double v_lnv_glob; double v_lnv_g; double f_lnv_p; double vol; double mass_lnv; double c2_lnv; double roll_scv; double roll_scg; double roll_scg0; double x_lnv_o; double v_lnv_g_wght; double area; double *x_vol_nhc; double *f_vol_nhc; double *hmato; } baro; struct par_rahman { double vol; double mass_hm; double c1_hm; double roll_scg; double roll_scg0; double area; double *vgmat; double *vgmat_glob; double *fgmat_p; double *roll_mtv; double *roll_mtvv; double *vtemps; double *vexpdt; double *vtempx; double *hmat_t; double *fv1; double *vgmat_g_wght; } par_rahman; struct ptens { double *tvten; double *pvten; double *pvten_inc; double *pvten_tmp_res; double *pvten_inc_t1; double *pvten_inc_a; double *pvten_inc_old; double *count_inc; double *pvten_inc_glob; double *pvten_mode; } ptens; struct stat_avg { int nexclt; int iter_shake; int iswit_vdw; int itime_update; int iter_shake_cp; int write_cp_atm_flag; double vintert; double vintrat; double vsurft; double vbondt; double vbend_bndt; double vbend_bnd_bond; double vbondt_watts; double vreal; double vvdw; double vlong; double vbond_free; double vbar_free; double kinet; double kinet_v; double vol; double kinet_nhc; double kinet_nhc_bead; double aikinet_nhc_bead; double akinet_nhc_bead; double vpot_v; double vpotnhc; double aiter_shake; double iter_23; double aiter_23; double aiter_21; double iter_23r; double aiter_23r; double aiter_21r; double acella; double aicella; double acellab; double aicellab; double apress; double press_inter; double apress_inter; double apress_intra; double press_kin; double apress_kin; double econv0; double cp_kconv0; double cpu1; double updates; double kinet_cp_up; double kinet_cp_dn; double kinet_cp; double kinet_nhc_cp; double vpotnhc_cp; double cp_ehart; double cp_eext; double cp_exc; double cp_muxc; double cp_eke; double cp_enl; double aiter_shake_cp; double maxfc; double pi_ke_prim; double api_ke_prim; double aipi_ke_prim; double kin_harm; double *apten; double fc_mag_up; double fc_max_up; double fatm_max; double count_diag_srot; double econv_now; double isokconv; } stat_avg; struct ewald { int nsplin_g; int nktot; int nktot_res; int nktot_mall; int nktot_res_mall; int nkc_max; int nkb_max; double alp_ewd; double self_erf; double ecut; double ecut_clus; double alp_clus; double gs_max; int *kastr; int *ibrk1; int *kastr_res; int *ibrk1_res; double *clus_corr_r; double *clus_corr_r_res; double *cvgs_2d0; double *vgc_1d_y; } ewald; struct para_fft_pkg3d { int nktot; int ncoef_use; int nfft_size; int nfft; int igeneric_opt; int scale_opt; int len_ifax; int nwork1; double ecut; int comm; int num_proc; int *map_proc; int *recv_counts_rho; int *recv_counts_coef; int *map_pme_dn; int *recvcounts_pme_dn; int *sendcounts_pme_dn; int *map_pme_up; int *recvcounts_pme_up; int *sendcounts_pme_up; int ndata_kc; int nkf3; int str_fft_kc_proc; int ska_fft_kc_proc; int skb_fft_kc_proc; int *sendcounts_fft_kc; int *recvcounts_fft_kc; int *sum_fft_kc_proc; int nka_fft_kc; int *ka_fft_kc; int *ifax_c_f; double *work_1c_f; double *work_1c_r; int ndata_kb; int nkf2; int str_fft_kb_proc; int ska_fft_kb_proc; int skc_fft_kb_proc; int *ska_fft_kb_proc_all; int *skc_fft_kb_proc_all; int *sendcounts_fft_kb; int *recvcounts_fft_kb; int *sum_fft_kb_proc; int *ifax_b_f; double *work_1b_f; double *work_1b_r; int ndata_ka; int nkf1; int str_fft_ka_proc; int skb_fft_ka_proc; int skc_fft_ka_proc; int *skb_fft_ka_proc_all; int *skc_fft_ka_proc_all; int *sendcounts_fft_ka; int *recvcounts_fft_ka; int *ifax_a_f; double *work_1a_f; double *work_1a_r; int *send_counts_row_big_small; int *recv_counts_row_big_small; int *sdispls_row_big_small; int *rdispls_row_big_small; int *send_counts_dual_map; int *recv_counts_dual_map; int *sdispls_dual_map; int *rdispls_dual_map; int *send_counts_row_big_small_upack; int *recv_counts_row_big_small_upack; int *sdispls_row_big_small_upack; int *rdispls_row_big_small_upack; int *send_counts_dual_map_upack; int *recv_counts_dual_map_upack; int *sdispls_dual_map_upack; int *rdispls_dual_map_upack; int *send_counts_ioff_big_small; int *recv_counts_ioff_big_small; int *sdispls_ioff_big_small; int *rdispls_ioff_big_small; } pme_fft_pkg; struct para_fft_pkg3d pme_res_fft_pkg; int error_check_on; } *

variable_types: struct bonded { struct bond { int npow; int ntyp_pow; int ncon; int ntyp_con; int nbond_pow_mall; int nbond_typ_pow_mall; int nbond_con_mall; int nbond_typ_con_mall; int block_pow_on; int ncon_tot; int ncon_max; int nblock_pow; int nblock_con; int *j1_pow; int *jtyp_pow; int *j1_con; int *jtyp_con; int *iblock_pow_size; int *iblock_pow_conflict_1; int *iblock_con_size; int *iblock_con_conflict_1; double *eq_pow; double *eq_pow_res; double *c_0; double *dc_0; double *al_con; double *eq_con; } bond; struct grp_bond_con { int num_33; int num_21; int num_43; int ntyp_33; int num_23; int ntyp_23; int num_46; int ntyp_46; int max_iter; int ngrp_21_mall; int ngrp_33_mall; int ngrp_43_mall; int ngrp_23_mall; int ngrp_46_mall; int ngrp_typ_21_mall; int ngrp_typ_33_mall; int ngrp_typ_43_mall; int ngrp_typ_23_mall; int ngrp_typ_46_mall; int num_21_tot; double tol; int *j1_33; int *j1_21; int *j2_43; int *jtyp_33; int *j1_23; int *jtyp_23; int *j1_46; int *jtyp_46; double **al_33; double **al_23; double **al_21; double **eq_21; double **al_46; int ncons_gather_tot; int ncons_gather; int ncons_gather_max; int *ind_gather_fwd; int *ind_gather_bck; int *ind_gather_scr; } grp_bond_con; struct grp_bond_watts { int num_33; int num_33_tot; int ntyp_33; int ngrp_33_mall; int ngrp_typ_33_mall; int *j1_33; int *jtyp_33; double *cos_thet0_2; double **eq_33; double **c_0_33; double **c_4_33; double **dc_0_33; double **dc_4_33; } grp_bond_watts; struct constrnt { int iconstrnt; int iroll; int max_iter; double tolshake; double tolratl; } constrnt; struct bond_free { int num; int j1; int npow; int nhist; double fk; double eq; double del; double rmin; double rmax; char *file; double *hist; } bond_free; struct bend { int npow; int ntyp_pow; int ncon; int ntyp_con; int nbend_pow_mall; int nbend_typ_pow_mall; int nbend_con_mall; int nbend_typ_con_mall; int block_pow_on; int ncon_tot; int nblock_pow; int nblock_con; int *j1_pow; int *jtyp_pow; int *j1_con; int *jtyp_con; int *iblock_pow_size; int *iblock_pow_conflict_1; int *iblock_pow_conflict_3; int *iblock_con_size; int *iblock_con_conflict_1; int *iblock_con_conflict_3; double *eq_pow; double *c_0; double *s_0; double *dc_0; double *ds_0; double *al_con; double *eq_con; } bend; struct bend_free { int num; int j1; int npow; int nhist; double fk; double eq; double del; char *file; double *hist; } bend_free; struct bend_bnd { int num; int ntyp; int nbend_bnd_mall; int nbend_bnd_typ_mall; int block_on; int nblock; int *j1; int *jtyp; int *iblock_size; int *iblock_conflict_1; int *iblock_conflict_3; double *eq_bond; double *eq_bend; double *cbond_0; double *dcbond_0; double *cbend_0; double *sbend_0; double *dcbend_0; double *dsbend_0; } bend_bnd; struct tors { int npow; int ntyp_pow; int nimpr; int ncon; int ntyp_con; int ntors_pow_mall; int ntors_typ_pow_mall; int ntors_con_mall; int ntors_typ_con_mall; int block_pow_on; int block_con_on; int ncon_tot; int nblock_pow; int nblock_con; int *j1_pow; int *jtyp_pow; int *j1_con; int *jtyp_con; int *iblock_pow_size; int *iblock_pow_conflict_1; int *iblock_pow_conflict_3; int *iblock_con_size; int *iblock_con_conflict_1; int *iblock_con_conflict_3; double *c_0; double *s_0; double *dc_0; double *ds_0; double *eq_pow; double *al_con; double *eq_con; } tors; struct tors_free { int num; int npow; int nhist; int j1[3]; double fk; double eq[3]; double del; char *file; double *hist; double **hist_2d; } tors_free; struct rbar_sig_free { int nfree; int nhist_bar; int iopt; int *j1; double fk_bar; double fk_sigma; double eq_bar; double eq_sigma; double del_bar; double rmin; double smin; double rnfree; double **hist; double **hist_rn; char *file; } rbar_sig_free; struct onfo { int num; int ntyp; int nonfo_mall; int nonfo_typ_mall; int block_on; int nblock; int *j1; int *jtyp; int *iblock_size; int *iblock_conflict_1; double *feps; double *s6; double *sc; } onfo; struct ecor { int nsplin; int num; int block_on; int nblock; int nktot_res; int necor_mall; double alp_ewd; double ecut; double rmin_spl; double rmax_spl; double dr_spl; int *j1; int *iblock_size; int *iblock_conflict_1; double *cv0; } ecor; struct excl { int nlst; int nlst_root; int num_cp; int *num; int *j; int *j_off; int *j1_cp; } excl; struct intra_scr { int nlen; double wght_ter; double wght_ter_res; double wght_tra; double wght_tra_res; double int_res_inter; int *iatm_typ; int *jatm_typ; double *vpot; double *p11; double *p21; double *p31; double *x1; double *x2; double *x3; double *x4; double *x5; double *x6; double *x7; double *x8; double *fx1; double *fx2; double *fx3; double *fx4; double *dx12; double *dx13; double *dx23; double *dx42; double *dx43; double *dx56; double *dx57; double *dx67; double *dx86; double *dx87; double *c_0; double *dc_0; double *ds_0; double *s_0; double *eq; double *m1; double *vx1; double *vx2; double *sc_1; double *sc; double *q1; double *rmin; double *dri; double *vcut_coul; double *del_r; double *swit; double *cutoff_res; } intra_scr; } *

variable_types: npairs int

user_defined_types: struct class { struct clatoms_info clatoms_info; struct clatoms_tran clatoms_tran; struct clatoms_pos *clatoms_pos; struct ghost_atoms ghost_atoms; struct atommaps atommaps; struct therm_info therm_info_class; struct therm_info therm_info_bead; struct therm_pos therm_class; struct therm_pos *therm_bead; struct vel_samp_class vel_samp_class; struct energy_ctrl energy_ctrl; struct nbr_list nbr_list; struct interact interact; struct int_scr int_scr; struct ewd_scr ewd_scr; struct for_scr for_scr; double tot_memory; struct part_mesh part_mesh; struct surface surface; struct communicate communicate; struct class_comm_forc_pkg class_comm_forc_pkg; }

user_defined_types: struct general_data { struct simopts simopts; struct minopts minopts; struct ensopts ensopts; struct filenames filenames; struct statepoint statepoint; struct cell cell; struct timeinfo timeinfo; struct baro baro; struct par_rahman par_rahman; struct ptens ptens; struct stat_avg stat_avg; struct ewald ewald; struct para_fft_pkg3d pme_fft_pkg; struct para_fft_pkg3d pme_res_fft_pkg; int error_check_on; }

user_defined_types: struct bonded { struct bond bond; struct grp_bond_con grp_bond_con; struct grp_bond_watts grp_bond_watts; struct constrnt constrnt; struct bond_free bond_free; struct bend bend; struct bend_free bend_free; struct bend_bnd bend_bnd; struct tors tors; struct tors_free tors_free; struct rbar_sig_free rbar_sig_free; struct onfo onfo; struct ecor ecor; struct excl excl; struct intra_scr intra_scr; }

user_defined_types: struct int_scr { double v_lnv; double *x; double *vx; double *gx; double **x_nhc; double *vgmat; double *x_vol_nhc; double *sc; double *sc_temp; double *atm_kin; double *step_up; struct therm_scr *therm_scr; }


repo: TuckermanGroup/PINY

original_code:
void screen_write_min(CLASS *class,GENERAL_DATA *general_data,
                      BONDED *bonded)
{
 int npairs,ip;
 double atime,atm_div;
 double updates_t,updates_true,updates_now;
 int pi_beads = class->clatoms_info.pi_beads;
 static int write_now = 1;
 double fc_mag_up = general_data->stat_avg.fc_mag_up;
 double fc_max_up = general_data->stat_avg.fc_max_up;
 double fc_mag_dn = general_data->stat_avg.fc_mag_dn;
 double fc_max_dn = general_data->stat_avg.fc_max_dn;
 double fatm_mag = general_data->stat_avg.fatm_mag;
 double fatm_max = general_data->stat_avg.fatm_max;
 double eu_conv;
 double vtot;
  atime = (double)(general_data->timeinfo.itime);
  if(general_data->filenames.iwrite_units==0){eu_conv=1.0;}
  if(general_data->filenames.iwrite_units==1){eu_conv=627.50921;}
  if(general_data->filenames.iwrite_units==2){eu_conv=315777.0;}
   vtot = (general_data->stat_avg.vintert) +
          (general_data->stat_avg.vintrat);
      printf("\n");
      printf("********************************************************\n");
      printf("QUANTITY          =  MAGNITUDE        MAXIMUM           \n");
      printf("--------------------------------------------------------\n");
     if(write_now == 1 || general_data->simopts.minimize == 1){
      if(general_data->minopts.min_std ==1)
        printf("Atm minimization      = STD \n");
      if(general_data->minopts.min_cg ==1)
        printf("Atm minimization      = CG  \n");
      if(general_data->minopts.min_diis==1)
        printf("Atm minimization      = DIIS \n");
     }
     printf("Time step         = %g\n",(double)(general_data->timeinfo.itime));
     printf("----------------- \n");
     if(write_now==1){
      printf("Atm force        = %g           %g\n",fatm_mag,fatm_max);
     }
     if(write_now==1){
      printf("----------------- \n");
      printf("Atm Energy        = %g \n",(vtot));
      printf("Intermol Atm PE   = %g \n",(general_data->stat_avg.vintert));
      printf("Intramol Atm PE   = %g \n",(general_data->stat_avg.vintrat));
      if(class->energy_ctrl.isep_vvdw == 1) {
       printf("Initial VDW        energy  %g\n",general_data->stat_avg.vvdw);
       printf("Initial Coul       energy  %g\n",general_data->stat_avg.vcoul);
      }
      printf("Bond     energy  %g\n",general_data->stat_avg.vbondt);
      printf("Bend     energy  %g\n",general_data->stat_avg.vbendt);
      printf("Bendbnd  energy  %g\n",general_data->stat_avg.vbend_bndt);
      printf("Torsion  energy  %g\n",general_data->stat_avg.vtorst);
      printf("Onefour  energy  %g\n",general_data->stat_avg.vonfot);
    }
      printf("----------------- \n");
      atm_div = (double)(class->clatoms_info.nfree);
      printf("Atm Deg. Free     = %g\n",atm_div);
      if(bonded->constrnt.iconstrnt == 1) {
 if(write_now==1){
   printf("Shake iter        = %g %g\n",
   (double)(general_data->stat_avg.iter_shake),
   (general_data->stat_avg.aiter_shake/atime));
   printf("Rattle iter       = %g %g\n",
   (double)(general_data->stat_avg.iter_ratl),
   (general_data->stat_avg.aiter_ratl/atime));
   printf("----------------- \n");
 }
      }
      if(class->nbr_list.iver == 1 && write_now == 1){
   updates_t = general_data->stat_avg.updates;
   if(updates_t == 0) updates_t = 1;
   updates_now = (double ) (general_data->timeinfo.itime-
      general_data->stat_avg.itime_update);
          updates_true = updates_t;
          npairs = class->nbr_list.verlist.nter[(class->clatoms_info.natm_tot)]
          + class->nbr_list.verlist.jver_off[(class->clatoms_info.natm_tot)];
          printf("Inst steps/update = %g\n",updates_now);
          printf("Avg. steps/update = %g\n",(atime/updates_t));
          printf("Total list updates= %g\n",updates_true);
          printf("Number of pairs   = %d \n",npairs);
   printf("----------------- \n");
      }
      printf("Cpu time          = %g %g\n",(general_data->stat_avg.cpu_now),
      (general_data->stat_avg.acpu/atime));
      printf("--------------------------------------------------------\n");
      printf("\n");
      printf("********************************************************\n");
      fflush(stdout);
      write_now=0;
      if(general_data->simopts.minimize==1) write_now=1;
  fflush(stdout);
  }

canonical_original_code:
void screen_write_min(struct class *class, struct general_data *general_data, struct bonded *bonded)
{
 int npairs; int ip;
 double atime; double atm_div;
 double updates_t; double updates_true; double updates_now;
 int pi_beads = class->clatoms_info.pi_beads;
 static int write_now = 1;
 double fc_mag_up = general_data->stat_avg.fc_mag_up;
 double fc_max_up = general_data->stat_avg.fc_max_up;
 double fc_mag_dn = general_data->stat_avg.fc_mag_dn;
 double fc_max_dn = general_data->stat_avg.fc_max_dn;
 double fatm_mag = general_data->stat_avg.fatm_mag;
 double fatm_max = general_data->stat_avg.fatm_max;
 double eu_conv;
 double vtot;
  atime = (double)(general_data->timeinfo.itime);
  if(general_data->filenames.iwrite_units==0){eu_conv=1.0;}
  if(general_data->filenames.iwrite_units==1){eu_conv=627.50921;}
  if(general_data->filenames.iwrite_units==2){eu_conv=315777.0;}
   vtot = (general_data->stat_avg.vintert) +
          (general_data->stat_avg.vintrat);
      printf("\n");
      printf("********************************************************\n");
      printf("QUANTITY          =  MAGNITUDE        MAXIMUM           \n");
      printf("--------------------------------------------------------\n");
     if(write_now == 1 || general_data->simopts.minimize == 1){
      if(general_data->minopts.min_std ==1)
        printf("Atm minimization      = STD \n");
      if(general_data->minopts.min_cg ==1)
        printf("Atm minimization      = CG  \n");
      if(general_data->minopts.min_diis==1)
        printf("Atm minimization      = DIIS \n");
     }
     printf("Time step         = %g\n",(double)(general_data->timeinfo.itime));
     printf("----------------- \n");
     if(write_now==1){
      printf("Atm force        = %g           %g\n",fatm_mag,fatm_max);
     }
     if(write_now==1){
      printf("----------------- \n");
      printf("Atm Energy        = %g \n",(vtot));
      printf("Intermol Atm PE   = %g \n",(general_data->stat_avg.vintert));
      printf("Intramol Atm PE   = %g \n",(general_data->stat_avg.vintrat));
      if(class->energy_ctrl.isep_vvdw == 1) {
       printf("Initial VDW        energy  %g\n",general_data->stat_avg.vvdw);
       printf("Initial Coul       energy  %g\n",general_data->stat_avg.vcoul);
      }
      printf("Bond     energy  %g\n",general_data->stat_avg.vbondt);
      printf("Bend     energy  %g\n",general_data->stat_avg.vbendt);
      printf("Bendbnd  energy  %g\n",general_data->stat_avg.vbend_bndt);
      printf("Torsion  energy  %g\n",general_data->stat_avg.vtorst);
      printf("Onefour  energy  %g\n",general_data->stat_avg.vonfot);
    }
      printf("----------------- \n");
      atm_div = (double)(class->clatoms_info.nfree);
      printf("Atm Deg. Free     = %g\n",atm_div);
      if(bonded->constrnt.iconstrnt == 1) {
 if(write_now==1){
   printf("Shake iter        = %g %g\n",
   (double)(general_data->stat_avg.iter_shake),
   (general_data->stat_avg.aiter_shake/atime));
   printf("Rattle iter       = %g %g\n",
   (double)(general_data->stat_avg.iter_ratl),
   (general_data->stat_avg.aiter_ratl/atime));
   printf("----------------- \n");
 }
      }
      if(class->nbr_list.iver == 1 && write_now == 1){
   updates_t = general_data->stat_avg.updates;
   if(updates_t == 0) updates_t = 1;
   updates_now = (double ) (general_data->timeinfo.itime-
      general_data->stat_avg.itime_update);
          updates_true = updates_t;
          npairs = class->nbr_list.verlist.nter[(class->clatoms_info.natm_tot)]
          + class->nbr_list.verlist.jver_off[(class->clatoms_info.natm_tot)];
          printf("Inst steps/update = %g\n",updates_now);
          printf("Avg. steps/update = %g\n",(atime/updates_t));
          printf("Total list updates= %g\n",updates_true);
          printf("Number of pairs   = %d \n",npairs);
   printf("----------------- \n");
      }
      printf("Cpu time          = %g %g\n",(general_data->stat_avg.cpu_now),
      (general_data->stat_avg.acpu/atime));
      printf("--------------------------------------------------------\n");
      printf("\n");
      printf("********************************************************\n");
      fflush(stdout);
      write_now=0;
      if(general_data->simopts.minimize==1) write_now=1;
  fflush(stdout);
  }

variable_types: ip int

variable_types: atime double

variable_types: vtot double

return_type: void

user_defined_types: struct clatoms_info { int natm_tot; int pi_beads; int pi_beads_proc; int pi_beads_proc_st; int pi_beads_proc_end; int nfree; int nfree_pimd; int nchrg; int pi_beads_full_ter; int pi_beads_res_ter; int pi_beads_full_tra; int pi_beads_res_tra; int cg_reset_flag; int natm_mall; int nchrg_mall; int hess_calc; int natm_proc; int N_H2; int i_H2_start; int nab_initio; int myatm_start; double gamma_adb; double wght_pimd; double pi_temperature; double pi_beads_full_ter_wght; double pi_beads_res_ter_wght; double pi_beads_full_tra_wght; double pi_beads_res_tra_wght; double rcut_spread; double mass_sc_fact; int *ip_lab; int *ichrg; int *cp_vlnc_up; int *cp_atm_flag; double *mass; double *q; double *alp_pol; double *b_neut; double *roll_sc; double *text_atm; double *text_mol; double *xold; double *prekf; double *xmod; double alp_ewd; }

user_defined_types: struct clatoms_tran { int pi_beads_proc; int pi_atm_proc; int pi_atm_proc_use; int pi_proc_rem; int nwork; int *sendcounts; int *senddspls; int *ifax; double *rat1_stag; double *path_eig; double *work; double *work3; double *x_trans; double *x_temp; double *xt_temp; }

user_defined_types: struct ghost_atoms { int nghost_tot; int natm_comp_max; int nghost_mall; int nghost_old; int ncomp_mall; int ncomp_old; int *ighost_map; int *natm_comp; int **iatm_comp; double **coef; }

user_defined_types: struct atommaps { int nmol_typ; int nres_typ; int natm_typ; int nfreeze; int nfreeze_mall; int natm_typ_mall; int nres_typ_max; int nres_max; int nres_tot; int nres_sum; int pimd_freez_typ; char (*atm_typ)[50]; char (*res_typ)[50]; char (*mol_typ)[50]; int *nmol_jmol_typ; int *nres_1mol_jmol_typ; int *jatm_jmol_typ_strt; int *jres_jmol_typ_strt; int *ires_typ_jres_jmol_typ; int *jatm_jres_1mol_jmol_typ_strt; int *natm_1mol_jmol_typ; int *natm_jres_jmol_typ; int *nfree_1mol_jmol_typ; int *nfree_jres_jmol_typ; int *icons_jmol_typ; int *icons_jres_jmol_typ; int *natm_jmol_typ; int *iatm_mol_typ; int *iatm_res_typ; int *iatm_atm_typ; int *iatm_atm_typ_nl; int *iatm_atm_typ_nl_rev; int *imap_atm_typ_nl; int *imap_atm_typ_nl_gh; int *iatm_mol_num; int *iatm_proc_num; int *iatm_res_num; int *ighost_flag; int *freeze_flag; int *freeze_map; int *atom_label; int *cp_atm_lst; }

user_defined_types: struct therm_info { int num_nhc; int len_nhc; int nres_nhc; int nyosh_nhc; int therm_typ; int num_nhc_proc; int num_nhc_share; int mytherm_start; double dt_nhc; int *inhc_x; int *itherm_nshare; double *ditherm_nshare_i; int *map_share; double *text_nhc; double *wdti; double **mass_nhc; }

user_defined_types: struct therm_pos { double **x_nhc; double x_nhc_tot; }

user_defined_types: struct vel_samp_class { int ivel_smpl_on; int ivel_scale_on; int nvx_smpl; int nvx_scale; int nvnhc_smpl; int iseed; double qseed; }

user_defined_types: struct energy_ctrl { int pme_on; int int_res_ter; int isep_vvdw; int iswit_vdw; int block_std_on; int iget_pe_real_inter_freq; int iget_pe_real_inter; int itime; int iget_full_inter; int iget_full_intra; int iget_full_pimd; }

user_defined_types: struct nbr_list { int iver; int ilnk; int nolst; int brnch_root_list_opt; double *x0; struct verlist verlist; struct lnklist lnklist; struct brnch_root brnch_root; }

user_defined_types: struct interact { int nsplin; int iswit_vdw; int dielectric_opt; int ishave_opt; int nter_typ; int nsplin_tot; int ninter_mall; int nsplin_mall_tot; int *inter_map_index; double dielectric_rheal; double dielectric_cut; double dielectric_eps; double brnch_root_skin; double skin; double brnch_root_cut; double rheal_res; double pten_inter_guess; double pten_kin_guess; double clong; double clong_res; double spread_now; double spread_lnk; double brnch_root_skin_lnk; double cutoff_max; double *cutoff; double *cutoff_res; double *cutti; double *cutskin; double *cutskin_res; double *cutskin_root; double *cutskin_root_res; double *vcut_coul; double *rmin_spl; double *dr_spl; double *cv0; double *cdv0; double *cv0_c; double *cdv0_c; }

user_defined_types: struct ewd_scr { double *q; double *x; double *fx; double *heli; double *cossc; double *fx2; double *temp; double *helr_now; }

user_defined_types: struct for_scr { int nlen; int nsplin_t; int num_brk; int intact; double wght_lnk; double wght_ter; double wght_ter_res; double wght_tra; double wght_tra_res; double wght_pimd; int *j_indext; int *i_indext2; int *j_lnk; int *j_index; int *num_brk_i; int *iexcl; int *index_atm; }

user_defined_types: struct part_mesh { int pme_on; int kmax_pme; int n_interp; int pme_res_on; int kmax_pme_res; int n_interp_res; int pme_para_opt; int nlen_pme; int nktot_pme; int ngrid_a; int nktot_pme_res; int ngrid_a_res; int ninterp_mall; int ninterp_tot_mall; int *iatemp; int *nc; int **igrid_a; int **igrid_now; double ecut; double ecut_res; double *bweight_tot_res; double *bweight_tot; double *qgrid; double *qgrid_scr; double *qgrid_tmp_real; double *qgrid_tmp_imag; double *frac_a; double *aj; double **ua; double **mn_a; double **dmn_a; double **qgrid_now; }

user_defined_types: struct surface { int isurf_on; int natm_typ; int nsplin_surf; int nsplin_tot; double zheal; double surface_height; double *surface_pot; double *surface_forc; double *zcut_off; double *dz_spl; double *dzi_spl; double *zmin_spl; char surface_type[50]; }

user_defined_types: struct communicate { int np_beads; int myid; int myid_bead_forc; int myid_bead; int myid_bead_prime; int myid_state; int myid_forc; int myid_forc_source; int myid_forc_target; int world; int comm_beads; int comm_beads_forc; int comm_states; int comm_forc; int comm_forc_source; int comm_forc_target; int comm_faux; }

user_defined_types: struct class_comm_forc_pkg { int num_proc; int myid; int myatm_start; int mytherm_start; int *displs_atm; int *displs_therm; int comm; int world; double dbl_num_proc; struct class_plimpton_ind plimpton_ind; }

user_defined_types: struct simopts { int md; int pimd; int minimize; int cp; int cp_pimd; int cp_wave; int cp_wave_pimd; int cp_wave_min_pimd; int cp_min; int cp_wave_min; int debug; int debug_pimd; int debug_cp; int debug_cp_pimd; int pi_beads; int pi_md_typ; int initial_spread_opt; int anneal_opt; double ann_rate; double ann_start_temp; double ann_target_temp; }

user_defined_types: struct minopts { int min_std; int min_cg; int min_diis; int diis_hist_len; int cp_min_std; int cp_min_cg; int cp_min_diis; int cp_diis_hist_len; int cp_cg_line_min_len; int min_atm_com_fix_opt; double tol_coef; double tol_atom; }

user_defined_types: struct filenames { char *iname; char *dname; char *dnamec; char *cpname; char *ksname; char *elfname; char *cvname; char *ccname; char *cpparname; char *centname; char *forcename; int low_lim_par; int high_lim_par; int iwrite_screen; int iwrite_inst; int iwrite_dump; int iwrite_kseigs; int iwrite_confv; int iwrite_confp; int iwrite_par_confp; int iwrite_confc; int iwrite_path_cent; int ifile_open; int iwrite_conf_binary; int iwrite_units; int iwrite_atm_for; int iwrite_elf; }

user_defined_types: struct cell { int iperd; int intra_perds; int cubic_box_flag; int hmat_int_typ; int hmat_cons_typ; int imov_cp_box; double vol; double vol_cp; double vol0; double area; double alpha_conv_dual; double *hmat; double *hmat_ewd; double *hmat_cp; double *cp_box_center; double *cp_box_center_rel; double *cp_vbox_center; double *cp_fbox_center; }

user_defined_types: struct timeinfo { int ntime; int ix_respa; int int_res_ter; int nres_ter; int int_res_tor; int int_res_pimd; int iget_pe_real_inter_freq; int exit_flag; double dt; }

user_defined_types: struct baro { int len_nhc; double x_lnv; double v_lnv_glob; double v_lnv_g; double f_lnv_p; double vol; double mass_lnv; double c2_lnv; double roll_scv; double roll_scg; double roll_scg0; double x_lnv_o; double v_lnv_g_wght; double area; double *x_vol_nhc; double *f_vol_nhc; double *hmato; }

user_defined_types: struct par_rahman { double vol; double mass_hm; double c1_hm; double roll_scg; double roll_scg0; double area; double *vgmat; double *vgmat_glob; double *fgmat_p; double *roll_mtv; double *roll_mtvv; double *vtemps; double *vexpdt; double *vtempx; double *hmat_t; double *fv1; double *vgmat_g_wght; }

user_defined_types: struct ptens { double *tvten; double *pvten; double *pvten_inc; double *pvten_tmp_res; double *pvten_inc_t1; double *pvten_inc_a; double *pvten_inc_old; double *count_inc; double *pvten_inc_glob; double *pvten_mode; }

user_defined_types: struct stat_avg { int nexclt; int iter_shake; int iswit_vdw; int itime_update; int iter_shake_cp; int write_cp_atm_flag; double vintert; double vintrat; double vsurft; double vbondt; double vbend_bndt; double vbend_bnd_bond; double vbondt_watts; double vreal; double vvdw; double vlong; double vbond_free; double vbar_free; double kinet; double kinet_v; double vol; double kinet_nhc; double kinet_nhc_bead; double aikinet_nhc_bead; double akinet_nhc_bead; double vpot_v; double vpotnhc; double aiter_shake; double iter_23; double aiter_23; double aiter_21; double iter_23r; double aiter_23r; double aiter_21r; double acella; double aicella; double acellab; double aicellab; double apress; double press_inter; double apress_inter; double apress_intra; double press_kin; double apress_kin; double econv0; double cp_kconv0; double cpu1; double updates; double kinet_cp_up; double kinet_cp_dn; double kinet_cp; double kinet_nhc_cp; double vpotnhc_cp; double cp_ehart; double cp_eext; double cp_exc; double cp_muxc; double cp_eke; double cp_enl; double aiter_shake_cp; double maxfc; double pi_ke_prim; double api_ke_prim; double aipi_ke_prim; double kin_harm; double *apten; double fc_mag_up; double fc_max_up; double fatm_max; double count_diag_srot; double econv_now; double isokconv; }

user_defined_types: struct ewald { int nsplin_g; int nktot; int nktot_res; int nktot_mall; int nktot_res_mall; int nkc_max; int nkb_max; double alp_ewd; double self_erf; double ecut; double ecut_clus; double alp_clus; double gs_max; int *kastr; int *ibrk1; int *kastr_res; int *ibrk1_res; double *clus_corr_r; double *clus_corr_r_res; double *cvgs_2d0; double *vgc_1d_y; }

user_defined_types: struct para_fft_pkg3d { int nktot; int ncoef_use; int nfft_size; int nfft; int igeneric_opt; int scale_opt; int len_ifax; int nwork1; double ecut; int comm; int num_proc; int *map_proc; int *recv_counts_rho; int *recv_counts_coef; int *map_pme_dn; int *recvcounts_pme_dn; int *sendcounts_pme_dn; int *map_pme_up; int *recvcounts_pme_up; int *sendcounts_pme_up; int ndata_kc; int nkf3; int str_fft_kc_proc; int ska_fft_kc_proc; int skb_fft_kc_proc; int *sendcounts_fft_kc; int *recvcounts_fft_kc; int *sum_fft_kc_proc; int nka_fft_kc; int *ka_fft_kc; int *ifax_c_f; double *work_1c_f; double *work_1c_r; int ndata_kb; int nkf2; int str_fft_kb_proc; int ska_fft_kb_proc; int skc_fft_kb_proc; int *ska_fft_kb_proc_all; int *skc_fft_kb_proc_all; int *sendcounts_fft_kb; int *recvcounts_fft_kb; int *sum_fft_kb_proc; int *ifax_b_f; double *work_1b_f; double *work_1b_r; int ndata_ka; int nkf1; int str_fft_ka_proc; int skb_fft_ka_proc; int skc_fft_ka_proc; int *skb_fft_ka_proc_all; int *skc_fft_ka_proc_all; int *sendcounts_fft_ka; int *recvcounts_fft_ka; int *ifax_a_f; double *work_1a_f; double *work_1a_r; int *send_counts_row_big_small; int *recv_counts_row_big_small; int *sdispls_row_big_small; int *rdispls_row_big_small; int *send_counts_dual_map; int *recv_counts_dual_map; int *sdispls_dual_map; int *rdispls_dual_map; int *send_counts_row_big_small_upack; int *recv_counts_row_big_small_upack; int *sdispls_row_big_small_upack; int *rdispls_row_big_small_upack; int *send_counts_dual_map_upack; int *recv_counts_dual_map_upack; int *sdispls_dual_map_upack; int *rdispls_dual_map_upack; int *send_counts_ioff_big_small; int *recv_counts_ioff_big_small; int *sdispls_ioff_big_small; int *rdispls_ioff_big_small; }

user_defined_types: struct bond { int npow; int ntyp_pow; int ncon; int ntyp_con; int nbond_pow_mall; int nbond_typ_pow_mall; int nbond_con_mall; int nbond_typ_con_mall; int block_pow_on; int ncon_tot; int ncon_max; int nblock_pow; int nblock_con; int *j1_pow; int *jtyp_pow; int *j1_con; int *jtyp_con; int *iblock_pow_size; int *iblock_pow_conflict_1; int *iblock_con_size; int *iblock_con_conflict_1; double *eq_pow; double *eq_pow_res; double *c_0; double *dc_0; double *al_con; double *eq_con; }

user_defined_types: struct grp_bond_con { int num_33; int num_21; int num_43; int ntyp_33; int num_23; int ntyp_23; int num_46; int ntyp_46; int max_iter; int ngrp_21_mall; int ngrp_33_mall; int ngrp_43_mall; int ngrp_23_mall; int ngrp_46_mall; int ngrp_typ_21_mall; int ngrp_typ_33_mall; int ngrp_typ_43_mall; int ngrp_typ_23_mall; int ngrp_typ_46_mall; int num_21_tot; double tol; int *j1_33; int *j1_21; int *j2_43; int *jtyp_33; int *j1_23; int *jtyp_23; int *j1_46; int *jtyp_46; double **al_33; double **al_23; double **al_21; double **eq_21; double **al_46; int ncons_gather_tot; int ncons_gather; int ncons_gather_max; int *ind_gather_fwd; int *ind_gather_bck; int *ind_gather_scr; }

user_defined_types: struct grp_bond_watts { int num_33; int num_33_tot; int ntyp_33; int ngrp_33_mall; int ngrp_typ_33_mall; int *j1_33; int *jtyp_33; double *cos_thet0_2; double **eq_33; double **c_0_33; double **c_4_33; double **dc_0_33; double **dc_4_33; }

user_defined_types: struct constrnt { int iconstrnt; int iroll; int max_iter; double tolshake; double tolratl; }

user_defined_types: struct bond_free { int num; int j1; int npow; int nhist; double fk; double eq; double del; double rmin; double rmax; char *file; double *hist; }

user_defined_types: struct bend { int npow; int ntyp_pow; int ncon; int ntyp_con; int nbend_pow_mall; int nbend_typ_pow_mall; int nbend_con_mall; int nbend_typ_con_mall; int block_pow_on; int ncon_tot; int nblock_pow; int nblock_con; int *j1_pow; int *jtyp_pow; int *j1_con; int *jtyp_con; int *iblock_pow_size; int *iblock_pow_conflict_1; int *iblock_pow_conflict_3; int *iblock_con_size; int *iblock_con_conflict_1; int *iblock_con_conflict_3; double *eq_pow; double *c_0; double *s_0; double *dc_0; double *ds_0; double *al_con; double *eq_con; }

user_defined_types: struct bend_free { int num; int j1; int npow; int nhist; double fk; double eq; double del; char *file; double *hist; }

user_defined_types: struct bend_bnd { int num; int ntyp; int nbend_bnd_mall; int nbend_bnd_typ_mall; int block_on; int nblock; int *j1; int *jtyp; int *iblock_size; int *iblock_conflict_1; int *iblock_conflict_3; double *eq_bond; double *eq_bend; double *cbond_0; double *dcbond_0; double *cbend_0; double *sbend_0; double *dcbend_0; double *dsbend_0; }

user_defined_types: struct tors { int npow; int ntyp_pow; int nimpr; int ncon; int ntyp_con; int ntors_pow_mall; int ntors_typ_pow_mall; int ntors_con_mall; int ntors_typ_con_mall; int block_pow_on; int block_con_on; int ncon_tot; int nblock_pow; int nblock_con; int *j1_pow; int *jtyp_pow; int *j1_con; int *jtyp_con; int *iblock_pow_size; int *iblock_pow_conflict_1; int *iblock_pow_conflict_3; int *iblock_con_size; int *iblock_con_conflict_1; int *iblock_con_conflict_3; double *c_0; double *s_0; double *dc_0; double *ds_0; double *eq_pow; double *al_con; double *eq_con; }

user_defined_types: struct tors_free { int num; int npow; int nhist; int j1[3]; double fk; double eq[3]; double del; char *file; double *hist; double **hist_2d; }

user_defined_types: struct rbar_sig_free { int nfree; int nhist_bar; int iopt; int *j1; double fk_bar; double fk_sigma; double eq_bar; double eq_sigma; double del_bar; double rmin; double smin; double rnfree; double **hist; double **hist_rn; char *file; }

user_defined_types: struct onfo { int num; int ntyp; int nonfo_mall; int nonfo_typ_mall; int block_on; int nblock; int *j1; int *jtyp; int *iblock_size; int *iblock_conflict_1; double *feps; double *s6; double *sc; }

user_defined_types: struct ecor { int nsplin; int num; int block_on; int nblock; int nktot_res; int necor_mall; double alp_ewd; double ecut; double rmin_spl; double rmax_spl; double dr_spl; int *j1; int *iblock_size; int *iblock_conflict_1; double *cv0; }

user_defined_types: struct excl { int nlst; int nlst_root; int num_cp; int *num; int *j; int *j_off; int *j1_cp; }

user_defined_types: struct intra_scr { int nlen; double wght_ter; double wght_ter_res; double wght_tra; double wght_tra_res; double int_res_inter; int *iatm_typ; int *jatm_typ; double *vpot; double *p11; double *p21; double *p31; double *x1; double *x2; double *x3; double *x4; double *x5; double *x6; double *x7; double *x8; double *fx1; double *fx2; double *fx3; double *fx4; double *dx12; double *dx13; double *dx23; double *dx42; double *dx43; double *dx56; double *dx57; double *dx67; double *dx86; double *dx87; double *c_0; double *dc_0; double *ds_0; double *s_0; double *eq; double *m1; double *vx1; double *vx2; double *sc_1; double *sc; double *q1; double *rmin; double *dri; double *vcut_coul; double *del_r; double *swit; double *cutoff_res; }

user_defined_types: struct clatoms_pos { double *mass; double *x; double *vx; double *fx; double *fxt; double *fxm; double *hess_xx; }

user_defined_types: struct verlist { int iver_init; int iver_fill; int nolst_ver_update; int jver_pad; int nmem_min_lst; int nver_lst; int nver_lst_res; int nver_lst_now; int nver_lst_now_res; int *nter; int *jter; int *jver_off; int *nter_res; int *jter_res; int *jver_off_res; double mem_safe; }

user_defined_types: struct lnklist { int ilnk_init; int lnk_for_odd; int ncell_div_avg; int lnk_excl_safe; int lnk_vol_safe; int ncell_a; int natm_cell_max; int lnk_list_dim; int nshft_lnk; int nshft_lnk_res; double vol_lnk_map; double rcut_max; int *lnk_list; int *ishft_a; int *iexl_chk; int *ishft_a_res; int *iexl_chk_res; int *natm_cell; double *shft_wght; double *shft_wght_res; double *hmat_lnk; }

user_defined_types: struct brnch_root { int nbrnch_tot; int nroot_tot; int natm_add_tot; int nbrnch_root_max; double brnch_root_dist_max; double cutdif_min_brnch_root; double cutdif_min_brnch_brnch; double cutdif_min_brnch_root_res; double cutdif_min_brnch_brnch_res; double r2_nocheck_dist; double r2_nocheck_dist_res; double cutskin_bb_min; double cutskin_bb_min_res; int *brnch_atm_list; int *brnch_atm_root; int *root_atm_list; int *root_atm_map; int *brnch_atm_map; int *nbrnch_of_root_big; int *nbrnch_of_root; int **ibrnch_of_root; int *natm_add; int *iatm_add; int *iatm_add_off; }

user_defined_types: struct class_plimpton_ind { int num_proc_source; int num_proc_target; int myid_source; int myid_target; int natoms_tot; int *index_src; int *index_src_even; int *index_src_odd; int *index_trg; int *index_trg_even; int *index_trg_odd; int *displs_atm_trg; int *displs_atm_src; int *src_odd_end; int *src_even_end; int *trg_odd_end; int *trg_even_end; int *src_odd_begin; int *src_even_begin; int *trg_odd_begin; int *trg_even_begin; int my_src_odd_counts; int my_src_even_counts; int my_trg_odd_counts; int my_trg_even_counts; int *my_src_odd; int *my_src_even; int *my_trg_odd; int *my_trg_even; int **jmax; int *jmin; int **imax; int source; int target; }

user_defined_types: struct therm_scr { double *sc; double *atm_kin; }


decompiled_code:
int __fastcall output_min(int *a1, _DWORD *a2, __int64 a3)
{
int v3; // ecx
int result; // eax

v3 = a2[125];
result = a1[813];
if ( result | v3 )
{
if ( !v3 || result )
return result;
goto LABEL_11;
}
if ( a2[77] != 1 )
{
if ( a2[2] != 1 )
return result;
goto LABEL_5;
}
result = initial_fopen_md(a1, a2);
v3 = a2[125];
if ( v3 )
{
LABEL_11:
result = v3 / a2[68];
if ( v3 % a2[68] )
goto LABEL_13;
goto LABEL_12;
}
if ( a2[2] != 1 )
return result;
LABEL_5:
result = initial_output_min(a1, (__int64)a2, a3);
v3 = a2[125];
if ( !v3 )
return result;
if ( !(v3 % a2[68]) )
{
LABEL_12:
result = screen_write_min(a1, (__int64)a2, a3);
v3 = a2[125];
LABEL_13:
if ( !v3 )
return result;
}
if ( v3 % a2[70] || (write_dump_file_md(a1, a3, a2), (result = a2[125]) != 0) )
result = write_config_files_md(a1, a3, a2);
return result;
}

canonical_decompiled_code:
int __fastcall func3(int *a1, _DWORD *a2, __int64 a3)
{
int v3; // ecx
int result; // eax

v3 = a2[125];
result = a1[813];
if ( result | v3 )
{
if ( !v3 || result )
return result;
goto LABEL_11;
}
if ( a2[77] != 1 )
{
if ( a2[2] != 1 )
return result;
goto LABEL_5;
}
result = initial_fopen_md(a1, a2);
v3 = a2[125];
if ( v3 )
{
LABEL_11:
result = v3 / a2[68];
if ( v3 % a2[68] )
goto LABEL_13;
goto LABEL_12;
}
if ( a2[2] != 1 )
return result;
LABEL_5:
result = func0(a1, (__int64)a2, a3);
v3 = a2[125];
if ( !v3 )
return result;
if ( !(v3 % a2[68]) )
{
LABEL_12:
result = func2(a1, (__int64)a2, a3);
v3 = a2[125];
LABEL_13:
if ( !v3 )
return result;
}
if ( v3 % a2[70] || (write_dump_file_md(a1, a3, a2), (result = a2[125]) != 0) )
result = write_config_files_md(a1, a3, a2);
return result;
}

original_code:
void output_min(CLASS *class,GENERAL_DATA *general_data,BONDED *bonded)
  {
  int iii;
  int myid = class->communicate.myid;
  int np_forc = class->communicate.np_forc;
  if((general_data->timeinfo.itime==0)&&(myid==0)&&
     (general_data->filenames.ifile_open==1)){
    initial_fopen_md(class,general_data,bonded);
  }
  if( (general_data->timeinfo.itime==0) && (myid==0) &&
      (general_data->simopts.minimize == 1)){
     initial_output_min(class,general_data,bonded);
  }
  if((general_data->timeinfo.itime != 0)&& (myid==0) ){
   if((general_data->timeinfo.itime%general_data->filenames.iwrite_screen)==0){
      screen_write_min(class,general_data,bonded);
    }
  }
  if((general_data->timeinfo.itime!=0)&& (myid==0) ){
   if((general_data->timeinfo.itime % general_data->filenames.iwrite_dump)==0){
    write_dump_file_md(class,bonded,general_data);
   }
  }
  if((general_data->timeinfo.itime!=0)&& (myid==0) ){
    write_config_files_md(class,bonded,general_data);
  }
}

canonical_original_code:
void output_min(struct class *class, struct general_data *general_data, struct bonded *bonded)
  {
  int iii;
  int myid = class->communicate.myid;
  int np_forc = class->communicate.np_forc;
  if((general_data->timeinfo.itime==0)&&(myid==0)&&
     (general_data->filenames.ifile_open==1)){
    initial_fopen_md(class,general_data,bonded);
  }
  if( (general_data->timeinfo.itime==0) && (myid==0) &&
      (general_data->simopts.minimize == 1)){
     initial_output_min(class,general_data,bonded);
  }
  if((general_data->timeinfo.itime != 0)&& (myid==0) ){
   if((general_data->timeinfo.itime%general_data->filenames.iwrite_screen)==0){
      screen_write_min(class,general_data,bonded);
    }
  }
  if((general_data->timeinfo.itime!=0)&& (myid==0) ){
   if((general_data->timeinfo.itime % general_data->filenames.iwrite_dump)==0){
    write_dump_file_md(class,bonded,general_data);
   }
  }
  if((general_data->timeinfo.itime!=0)&& (myid==0) ){
    write_config_files_md(class,bonded,general_data);
  }
}

variable_types: iii int

variable_types: myid int

user_defined_types: struct class { struct clatoms_info clatoms_info; struct clatoms_tran clatoms_tran; struct clatoms_pos *clatoms_pos; struct ghost_atoms ghost_atoms; struct atommaps atommaps; struct therm_info therm_info_class; struct therm_info therm_info_bead; struct therm_pos therm_class; struct therm_pos *therm_bead; struct vel_samp_class vel_samp_class; struct energy_ctrl energy_ctrl; struct nbr_list nbr_list; struct interact interact; struct int_scr int_scr; struct ewd_scr ewd_scr; struct for_scr for_scr; double tot_memory; struct part_mesh part_mesh; struct surface surface; struct communicate communicate; struct class_comm_forc_pkg class_comm_forc_pkg; }

user_defined_types: struct general_data { struct simopts simopts; struct minopts minopts; struct ensopts ensopts; struct filenames filenames; struct statepoint statepoint; struct cell cell; struct timeinfo timeinfo; struct baro baro; struct par_rahman par_rahman; struct ptens ptens; struct stat_avg stat_avg; struct ewald ewald; struct para_fft_pkg3d pme_fft_pkg; struct para_fft_pkg3d pme_res_fft_pkg; int error_check_on; }

user_defined_types: struct bonded { struct bond bond; struct grp_bond_con grp_bond_con; struct grp_bond_watts grp_bond_watts; struct constrnt constrnt; struct bond_free bond_free; struct bend bend; struct bend_free bend_free; struct bend_bnd bend_bnd; struct tors tors; struct tors_free tors_free; struct rbar_sig_free rbar_sig_free; struct onfo onfo; struct ecor ecor; struct excl excl; struct intra_scr intra_scr; }

user_defined_types: struct clatoms_info { int natm_tot; int pi_beads; int pi_beads_proc; int pi_beads_proc_st; int pi_beads_proc_end; int nfree; int nfree_pimd; int nchrg; int pi_beads_full_ter; int pi_beads_res_ter; int pi_beads_full_tra; int pi_beads_res_tra; int cg_reset_flag; int natm_mall; int nchrg_mall; int hess_calc; int natm_proc; int N_H2; int i_H2_start; int nab_initio; int myatm_start; double gamma_adb; double wght_pimd; double pi_temperature; double pi_beads_full_ter_wght; double pi_beads_res_ter_wght; double pi_beads_full_tra_wght; double pi_beads_res_tra_wght; double rcut_spread; double mass_sc_fact; int *ip_lab; int *ichrg; int *cp_vlnc_up; int *cp_atm_flag; double *mass; double *q; double *alp_pol; double *b_neut; double *roll_sc; double *text_atm; double *text_mol; double *xold; double *prekf; double *xmod; double alp_ewd; }

user_defined_types: struct clatoms_tran { int pi_beads_proc; int pi_atm_proc; int pi_atm_proc_use; int pi_proc_rem; int nwork; int *sendcounts; int *senddspls; int *ifax; double *rat1_stag; double *path_eig; double *work; double *work3; double *x_trans; double *x_temp; double *xt_temp; }

user_defined_types: struct ghost_atoms { int nghost_tot; int natm_comp_max; int nghost_mall; int nghost_old; int ncomp_mall; int ncomp_old; int *ighost_map; int *natm_comp; int **iatm_comp; double **coef; }

user_defined_types: struct atommaps { int nmol_typ; int nres_typ; int natm_typ; int nfreeze; int nfreeze_mall; int natm_typ_mall; int nres_typ_max; int nres_max; int nres_tot; int nres_sum; int pimd_freez_typ; char (*atm_typ)[50]; char (*res_typ)[50]; char (*mol_typ)[50]; int *nmol_jmol_typ; int *nres_1mol_jmol_typ; int *jatm_jmol_typ_strt; int *jres_jmol_typ_strt; int *ires_typ_jres_jmol_typ; int *jatm_jres_1mol_jmol_typ_strt; int *natm_1mol_jmol_typ; int *natm_jres_jmol_typ; int *nfree_1mol_jmol_typ; int *nfree_jres_jmol_typ; int *icons_jmol_typ; int *icons_jres_jmol_typ; int *natm_jmol_typ; int *iatm_mol_typ; int *iatm_res_typ; int *iatm_atm_typ; int *iatm_atm_typ_nl; int *iatm_atm_typ_nl_rev; int *imap_atm_typ_nl; int *imap_atm_typ_nl_gh; int *iatm_mol_num; int *iatm_proc_num; int *iatm_res_num; int *ighost_flag; int *freeze_flag; int *freeze_map; int *atom_label; int *cp_atm_lst; }

user_defined_types: struct therm_info { int num_nhc; int len_nhc; int nres_nhc; int nyosh_nhc; int therm_typ; int num_nhc_proc; int num_nhc_share; int mytherm_start; double dt_nhc; int *inhc_x; int *itherm_nshare; double *ditherm_nshare_i; int *map_share; double *text_nhc; double *wdti; double **mass_nhc; }

user_defined_types: struct therm_pos { double **x_nhc; double x_nhc_tot; }

user_defined_types: struct vel_samp_class { int ivel_smpl_on; int ivel_scale_on; int nvx_smpl; int nvx_scale; int nvnhc_smpl; int iseed; double qseed; }

user_defined_types: struct energy_ctrl { int pme_on; int int_res_ter; int isep_vvdw; int iswit_vdw; int block_std_on; int iget_pe_real_inter_freq; int iget_pe_real_inter; int itime; int iget_full_inter; int iget_full_intra; int iget_full_pimd; }

user_defined_types: struct nbr_list { int iver; int ilnk; int nolst; int brnch_root_list_opt; double *x0; struct verlist verlist; struct lnklist lnklist; struct brnch_root brnch_root; }

user_defined_types: struct interact { int nsplin; int iswit_vdw; int dielectric_opt; int ishave_opt; int nter_typ; int nsplin_tot; int ninter_mall; int nsplin_mall_tot; int *inter_map_index; double dielectric_rheal; double dielectric_cut; double dielectric_eps; double brnch_root_skin; double skin; double brnch_root_cut; double rheal_res; double pten_inter_guess; double pten_kin_guess; double clong; double clong_res; double spread_now; double spread_lnk; double brnch_root_skin_lnk; double cutoff_max; double *cutoff; double *cutoff_res; double *cutti; double *cutskin; double *cutskin_res; double *cutskin_root; double *cutskin_root_res; double *vcut_coul; double *rmin_spl; double *dr_spl; double *cv0; double *cdv0; double *cv0_c; double *cdv0_c; }

user_defined_types: struct int_scr { double v_lnv; double *x; double *vx; double *gx; double **x_nhc; double *vgmat; double *x_vol_nhc; double *sc; double *sc_temp; double *atm_kin; double *step_up; struct therm_scr *therm_scr; }

user_defined_types: struct ewd_scr { double *q; double *x; double *fx; double *heli; double *cossc; double *fx2; double *temp; double *helr_now; }

user_defined_types: struct for_scr { int nlen; int nsplin_t; int num_brk; int intact; double wght_lnk; double wght_ter; double wght_ter_res; double wght_tra; double wght_tra_res; double wght_pimd; int *j_indext; int *i_indext2; int *j_lnk; int *j_index; int *num_brk_i; int *iexcl; int *index_atm; }

user_defined_types: struct part_mesh { int pme_on; int kmax_pme; int n_interp; int pme_res_on; int kmax_pme_res; int n_interp_res; int pme_para_opt; int nlen_pme; int nktot_pme; int ngrid_a; int nktot_pme_res; int ngrid_a_res; int ninterp_mall; int ninterp_tot_mall; int *iatemp; int *nc; int **igrid_a; int **igrid_now; double ecut; double ecut_res; double *bweight_tot_res; double *bweight_tot; double *qgrid; double *qgrid_scr; double *qgrid_tmp_real; double *qgrid_tmp_imag; double *frac_a; double *aj; double **ua; double **mn_a; double **dmn_a; double **qgrid_now; }

user_defined_types: struct surface { int isurf_on; int natm_typ; int nsplin_surf; int nsplin_tot; double zheal; double surface_height; double *surface_pot; double *surface_forc; double *zcut_off; double *dz_spl; double *dzi_spl; double *zmin_spl; char surface_type[50]; }

user_defined_types: struct communicate { int np_beads; int myid; int myid_bead_forc; int myid_bead; int myid_bead_prime; int myid_state; int myid_forc; int myid_forc_source; int myid_forc_target; int world; int comm_beads; int comm_beads_forc; int comm_states; int comm_forc; int comm_forc_source; int comm_forc_target; int comm_faux; }

user_defined_types: struct class_comm_forc_pkg { int num_proc; int myid; int myatm_start; int mytherm_start; int *displs_atm; int *displs_therm; int comm; int world; double dbl_num_proc; struct class_plimpton_ind plimpton_ind; }

user_defined_types: struct simopts { int md; int pimd; int minimize; int cp; int cp_pimd; int cp_wave; int cp_wave_pimd; int cp_wave_min_pimd; int cp_min; int cp_wave_min; int debug; int debug_pimd; int debug_cp; int debug_cp_pimd; int pi_beads; int pi_md_typ; int initial_spread_opt; int anneal_opt; double ann_rate; double ann_start_temp; double ann_target_temp; }

user_defined_types: struct minopts { int min_std; int min_cg; int min_diis; int diis_hist_len; int cp_min_std; int cp_min_cg; int cp_min_diis; int cp_diis_hist_len; int cp_cg_line_min_len; int min_atm_com_fix_opt; double tol_coef; double tol_atom; }

user_defined_types: struct filenames { char *iname; char *dname; char *dnamec; char *cpname; char *ksname; char *elfname; char *cvname; char *ccname; char *cpparname; char *centname; char *forcename; int low_lim_par; int high_lim_par; int iwrite_screen; int iwrite_inst; int iwrite_dump; int iwrite_kseigs; int iwrite_confv; int iwrite_confp; int iwrite_par_confp; int iwrite_confc; int iwrite_path_cent; int ifile_open; int iwrite_conf_binary; int iwrite_units; int iwrite_atm_for; int iwrite_elf; }

user_defined_types: struct cell { int iperd; int intra_perds; int cubic_box_flag; int hmat_int_typ; int hmat_cons_typ; int imov_cp_box; double vol; double vol_cp; double vol0; double area; double alpha_conv_dual; double *hmat; double *hmat_ewd; double *hmat_cp; double *cp_box_center; double *cp_box_center_rel; double *cp_vbox_center; double *cp_fbox_center; }

user_defined_types: struct timeinfo { int ntime; int ix_respa; int int_res_ter; int nres_ter; int int_res_tor; int int_res_pimd; int iget_pe_real_inter_freq; int exit_flag; double dt; }

user_defined_types: struct baro { int len_nhc; double x_lnv; double v_lnv_glob; double v_lnv_g; double f_lnv_p; double vol; double mass_lnv; double c2_lnv; double roll_scv; double roll_scg; double roll_scg0; double x_lnv_o; double v_lnv_g_wght; double area; double *x_vol_nhc; double *f_vol_nhc; double *hmato; }

user_defined_types: struct par_rahman { double vol; double mass_hm; double c1_hm; double roll_scg; double roll_scg0; double area; double *vgmat; double *vgmat_glob; double *fgmat_p; double *roll_mtv; double *roll_mtvv; double *vtemps; double *vexpdt; double *vtempx; double *hmat_t; double *fv1; double *vgmat_g_wght; }

user_defined_types: struct ptens { double *tvten; double *pvten; double *pvten_inc; double *pvten_tmp_res; double *pvten_inc_t1; double *pvten_inc_a; double *pvten_inc_old; double *count_inc; double *pvten_inc_glob; double *pvten_mode; }

user_defined_types: struct stat_avg { int nexclt; int iter_shake; int iswit_vdw; int itime_update; int iter_shake_cp; int write_cp_atm_flag; double vintert; double vintrat; double vsurft; double vbondt; double vbend_bndt; double vbend_bnd_bond; double vbondt_watts; double vreal; double vvdw; double vlong; double vbond_free; double vbar_free; double kinet; double kinet_v; double vol; double kinet_nhc; double kinet_nhc_bead; double aikinet_nhc_bead; double akinet_nhc_bead; double vpot_v; double vpotnhc; double aiter_shake; double iter_23; double aiter_23; double aiter_21; double iter_23r; double aiter_23r; double aiter_21r; double acella; double aicella; double acellab; double aicellab; double apress; double press_inter; double apress_inter; double apress_intra; double press_kin; double apress_kin; double econv0; double cp_kconv0; double cpu1; double updates; double kinet_cp_up; double kinet_cp_dn; double kinet_cp; double kinet_nhc_cp; double vpotnhc_cp; double cp_ehart; double cp_eext; double cp_exc; double cp_muxc; double cp_eke; double cp_enl; double aiter_shake_cp; double maxfc; double pi_ke_prim; double api_ke_prim; double aipi_ke_prim; double kin_harm; double *apten; double fc_mag_up; double fc_max_up; double fatm_max; double count_diag_srot; double econv_now; double isokconv; }

user_defined_types: struct ewald { int nsplin_g; int nktot; int nktot_res; int nktot_mall; int nktot_res_mall; int nkc_max; int nkb_max; double alp_ewd; double self_erf; double ecut; double ecut_clus; double alp_clus; double gs_max; int *kastr; int *ibrk1; int *kastr_res; int *ibrk1_res; double *clus_corr_r; double *clus_corr_r_res; double *cvgs_2d0; double *vgc_1d_y; }

user_defined_types: struct para_fft_pkg3d { int nktot; int ncoef_use; int nfft_size; int nfft; int igeneric_opt; int scale_opt; int len_ifax; int nwork1; double ecut; int comm; int num_proc; int *map_proc; int *recv_counts_rho; int *recv_counts_coef; int *map_pme_dn; int *recvcounts_pme_dn; int *sendcounts_pme_dn; int *map_pme_up; int *recvcounts_pme_up; int *sendcounts_pme_up; int ndata_kc; int nkf3; int str_fft_kc_proc; int ska_fft_kc_proc; int skb_fft_kc_proc; int *sendcounts_fft_kc; int *recvcounts_fft_kc; int *sum_fft_kc_proc; int nka_fft_kc; int *ka_fft_kc; int *ifax_c_f; double *work_1c_f; double *work_1c_r; int ndata_kb; int nkf2; int str_fft_kb_proc; int ska_fft_kb_proc; int skc_fft_kb_proc; int *ska_fft_kb_proc_all; int *skc_fft_kb_proc_all; int *sendcounts_fft_kb; int *recvcounts_fft_kb; int *sum_fft_kb_proc; int *ifax_b_f; double *work_1b_f; double *work_1b_r; int ndata_ka; int nkf1; int str_fft_ka_proc; int skb_fft_ka_proc; int skc_fft_ka_proc; int *skb_fft_ka_proc_all; int *skc_fft_ka_proc_all; int *sendcounts_fft_ka; int *recvcounts_fft_ka; int *ifax_a_f; double *work_1a_f; double *work_1a_r; int *send_counts_row_big_small; int *recv_counts_row_big_small; int *sdispls_row_big_small; int *rdispls_row_big_small; int *send_counts_dual_map; int *recv_counts_dual_map; int *sdispls_dual_map; int *rdispls_dual_map; int *send_counts_row_big_small_upack; int *recv_counts_row_big_small_upack; int *sdispls_row_big_small_upack; int *rdispls_row_big_small_upack; int *send_counts_dual_map_upack; int *recv_counts_dual_map_upack; int *sdispls_dual_map_upack; int *rdispls_dual_map_upack; int *send_counts_ioff_big_small; int *recv_counts_ioff_big_small; int *sdispls_ioff_big_small; int *rdispls_ioff_big_small; }

user_defined_types: struct bond { int npow; int ntyp_pow; int ncon; int ntyp_con; int nbond_pow_mall; int nbond_typ_pow_mall; int nbond_con_mall; int nbond_typ_con_mall; int block_pow_on; int ncon_tot; int ncon_max; int nblock_pow; int nblock_con; int *j1_pow; int *jtyp_pow; int *j1_con; int *jtyp_con; int *iblock_pow_size; int *iblock_pow_conflict_1; int *iblock_con_size; int *iblock_con_conflict_1; double *eq_pow; double *eq_pow_res; double *c_0; double *dc_0; double *al_con; double *eq_con; }

user_defined_types: struct grp_bond_con { int num_33; int num_21; int num_43; int ntyp_33; int num_23; int ntyp_23; int num_46; int ntyp_46; int max_iter; int ngrp_21_mall; int ngrp_33_mall; int ngrp_43_mall; int ngrp_23_mall; int ngrp_46_mall; int ngrp_typ_21_mall; int ngrp_typ_33_mall; int ngrp_typ_43_mall; int ngrp_typ_23_mall; int ngrp_typ_46_mall; int num_21_tot; double tol; int *j1_33; int *j1_21; int *j2_43; int *jtyp_33; int *j1_23; int *jtyp_23; int *j1_46; int *jtyp_46; double **al_33; double **al_23; double **al_21; double **eq_21; double **al_46; int ncons_gather_tot; int ncons_gather; int ncons_gather_max; int *ind_gather_fwd; int *ind_gather_bck; int *ind_gather_scr; }

user_defined_types: struct grp_bond_watts { int num_33; int num_33_tot; int ntyp_33; int ngrp_33_mall; int ngrp_typ_33_mall; int *j1_33; int *jtyp_33; double *cos_thet0_2; double **eq_33; double **c_0_33; double **c_4_33; double **dc_0_33; double **dc_4_33; }

user_defined_types: struct constrnt { int iconstrnt; int iroll; int max_iter; double tolshake; double tolratl; }

user_defined_types: struct bond_free { int num; int j1; int npow; int nhist; double fk; double eq; double del; double rmin; double rmax; char *file; double *hist; }