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Merged
phanish-suryanarayana merged 1 commit into from
Dec 3, 2025
Merged

Datatype change in exx memory estimate #260

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6 changes: 6 additions & 0 deletions ChangeLog
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Original file line number Diff line number Diff line change
Expand Up @@ -3,6 +3,12 @@
-Name
-changes

--------------
December 03, 2025
Name: Sayan Bhowmik
Changes: (src/xc/exx/exactExchangeInitialization.c)
1. Datatype change in memory estimate function to avoid integer overflow for high memory situations.

--------------
November 28, 2025
Name: Tian Tian
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2 changes: 1 addition & 1 deletion src/initialization.c
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Expand Up @@ -3722,7 +3722,7 @@ void write_output_init(SPARC_OBJ *pSPARC) {
}

fprintf(output_fp,"***************************************************************************\n");
fprintf(output_fp,"* SPARC (version November 25, 2025) *\n");
fprintf(output_fp,"* SPARC (version December 03, 2025) *\n");
fprintf(output_fp,"* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech *\n");
fprintf(output_fp,"* Distributed under GNU General Public License 3 (GPL) *\n");
fprintf(output_fp,"* Start time: %s *\n",c_time_str);
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55 changes: 38 additions & 17 deletions src/xc/exx/exactExchangeInitialization.c
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Expand Up @@ -774,38 +774,57 @@ void find_local_kpthf(SPARC_OBJ *pSPARC)
double estimate_memory_exx(const SPARC_OBJ *pSPARC)
{
double memory_exx = 0.0;
int Nd = pSPARC->Nd * pSPARC->Nspinor;
int Ns = pSPARC->Nstates;
int Nspin = pSPARC->Nspin;
int Nkpts_sym = pSPARC->Nkpts_sym;
int npband = pSPARC->npband;
int npkpt = pSPARC->npkpt;
int Nkpts_hf_red = pSPARC->Nkpts_hf_red;
int Nkpts_hf = pSPARC->Nkpts_hf;
int Nband = pSPARC->Nband_bandcomm;
int type_size = (pSPARC->isGammaPoint == 1) ? sizeof(double) : sizeof(double _Complex);
int dmcomm_size = pSPARC->npNd;
/* ******** The following block was changed by Sayan. For high memory estimates, there was int overflow ********** */
// int Nd = pSPARC->Nd * pSPARC->Nspinor;
// int Ns = pSPARC->Nstates;
// int Nspin = pSPARC->Nspin;
// int Nkpts_sym = pSPARC->Nkpts_sym;
// int npband = pSPARC->npband;
// int npkpt = pSPARC->npkpt;
// int Nkpts_hf_red = pSPARC->Nkpts_hf_red;
// int Nkpts_hf = pSPARC->Nkpts_hf;
// int Nband = pSPARC->Nband_bandcomm;
// int type_size = (pSPARC->isGammaPoint == 1) ? sizeof(double) : sizeof(double _Complex);
// int dmcomm_size = pSPARC->npNd;
/* ***************************************************************************************************************** */

long long Nd = (long long)pSPARC->Nd * pSPARC->Nspinor;
long long Ns = pSPARC->Nstates;
long long Nspin = pSPARC->Nspin;
long long Nkpts_sym = pSPARC->Nkpts_sym;
long long npband = pSPARC->npband;
long long npkpt = pSPARC->npkpt;
long long Nkpts_hf_red = pSPARC->Nkpts_hf_red;
long long Nkpts_hf = pSPARC->Nkpts_hf;
long long Nband = pSPARC->Nband_bandcomm;

size_t type_size = (pSPARC->isGammaPoint == 1) ? sizeof(double) : sizeof(double _Complex);
long long dmcomm_size = pSPARC->npNd;

if (pSPARC->ExxAcc == 0) {
// storage of psi outer
int len_full_tot = Nd * Ns * Nkpts_hf_red * Nspin;
// int len_full_tot = Nd * Ns * Nkpts_hf_red * Nspin; // to avoid int overflow
long long len_full_tot = Nd * Ns * Nkpts_hf_red * Nspin;
memory_exx += (double) len_full_tot * type_size * 2;
// memory for constructing Vx
if (pSPARC->isGammaPoint == 1) {
// int index
memory_exx += (double) Ns * Ns * sizeof(int) * 2;
// for poissons equations
int ncol = (pSPARC->ExxMemBatch == 0) ? (Ns * Ns) : pSPARC->ExxMemBatch;
// int ncol = (pSPARC->ExxMemBatch == 0) ? (Ns * Ns) : pSPARC->ExxMemBatch; // to avoid int overflow
long long ncol = (pSPARC->ExxMemBatch == 0) ? (Ns * Ns) : pSPARC->ExxMemBatch;
memory_exx += (double) ncol * Nd * (2 + 2*(dmcomm_size > 1)) * type_size;
} else {
// int index
memory_exx += (double) Ns * Ns * sizeof(int) * Nkpts_hf * 3;
// for poissons equations
int ncol = (pSPARC->ExxMemBatch == 0) ? (Ns * Ns * Nkpts_hf) : pSPARC->ExxMemBatch;
// int ncol = (pSPARC->ExxMemBatch == 0) ? (Ns * Ns * Nkpts_hf) : pSPARC->ExxMemBatch; // to avoid int overflow
long long ncol = (pSPARC->ExxMemBatch == 0) ? (Ns * Ns * Nkpts_hf) : pSPARC->ExxMemBatch;
memory_exx += (double) ncol * Nd * (2 + 2*(dmcomm_size > 1)) * type_size;
}
} else {
int len_full_tot = Nd * Ns * Nkpts_hf_red * Nspin;
// int len_full_tot = Nd * Ns * Nkpts_hf_red * Nspin; // to avoid int overflow
long long len_full_tot = Nd * Ns * Nkpts_hf_red * Nspin;
if (pSPARC->isGammaPoint == 1) {
// storage of ACE operator in dmcomm and kptcomm_topo
memory_exx += (double) len_full_tot * type_size * (npband + 1) * npkpt;
Expand All @@ -815,7 +834,8 @@ double estimate_memory_exx(const SPARC_OBJ *pSPARC)
// int index
memory_exx += (double) Nband * Ns * 2 * sizeof(int);
// for poissons equations
int ncol = (pSPARC->ExxMemBatch == 0) ? (Nband * Nband) : pSPARC->ExxMemBatch;
// int ncol = (pSPARC->ExxMemBatch == 0) ? (Nband * Nband) : pSPARC->ExxMemBatch; // to avoid int overflow
long long ncol = (pSPARC->ExxMemBatch == 0) ? (Nband * Nband) : pSPARC->ExxMemBatch;
memory_exx += (double) ncol * Nd * (2 + 2*(dmcomm_size > 1)) * type_size;
} else {
// storage of ACE operator in dmcomm and kptcomm_topo
Expand All @@ -828,7 +848,8 @@ double estimate_memory_exx(const SPARC_OBJ *pSPARC)
// int index
memory_exx += (double) Ns * Nband * Nkpts_sym * 3 * sizeof(int);
// for poissons equations
int ncol = (pSPARC->ExxMemBatch == 0) ? (Nband * Nband * Nkpts_sym) : pSPARC->ExxMemBatch;
// int ncol = (pSPARC->ExxMemBatch == 0) ? (Nband * Nband * Nkpts_sym) : pSPARC->ExxMemBatch; // to avoid int overflow
long long ncol = (pSPARC->ExxMemBatch == 0) ? (Nband * Nband * Nkpts_sym) : pSPARC->ExxMemBatch;
memory_exx += (double) ncol * Nd * (2 + 2*(dmcomm_size > 1)) * type_size;

}
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