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update OPENMP package versions

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This commit is contained in:
Axel Kohlmeyer
2022-12-27 11:23:18 -05:00
parent 7e984bfa2c
commit 973dd04c87
4 changed files with 16 additions and 16 deletions
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8
src/OPENMP/angle_lepton_omp.cpp
View File

@ -24,7 +24,7 @@
#include <cmath>
#include "LMP_Lepton.h"
#include "Lepton.h"
#include "lepton_utils.h"
#include "omp_compat.h"
using namespace LAMMPS_NS;
@ -89,11 +89,11 @@ void AngleLeptonOMP::compute(int eflag, int vflag)
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
void AngleLeptonOMP::eval(int nfrom, int nto, ThrData *const thr)
{
std::vector<LMP_Lepton::CompiledExpression> angleforce;
std::vector<LMP_Lepton::CompiledExpression> anglepot;
std::vector<Lepton::CompiledExpression> angleforce;
std::vector<Lepton::CompiledExpression> anglepot;
try {
for (const auto &expr : expressions) {
auto parsed = LMP_Lepton::Parser::parse(LeptonUtils::substitute(expr, Pointers::lmp));
auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, Pointers::lmp));
angleforce.emplace_back(parsed.differentiate("theta").createCompiledExpression());
if (EFLAG) anglepot.emplace_back(parsed.createCompiledExpression());
}

8
src/OPENMP/bond_lepton_omp.cpp
View File

@ -24,7 +24,7 @@
#include <cmath>
#include "LMP_Lepton.h"
#include "Lepton.h"
#include "lepton_utils.h"
#include "omp_compat.h"
using namespace LAMMPS_NS;
@ -87,11 +87,11 @@ void BondLeptonOMP::compute(int eflag, int vflag)
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
void BondLeptonOMP::eval(int nfrom, int nto, ThrData *const thr)
{
std::vector<LMP_Lepton::CompiledExpression> bondforce;
std::vector<LMP_Lepton::CompiledExpression> bondpot;
std::vector<Lepton::CompiledExpression> bondforce;
std::vector<Lepton::CompiledExpression> bondpot;
try {
for (const auto &expr : expressions) {
auto parsed = LMP_Lepton::Parser::parse(LeptonUtils::substitute(expr, Pointers::lmp));
auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, Pointers::lmp));
bondforce.emplace_back(parsed.differentiate("r").createCompiledExpression());
if (EFLAG) bondpot.emplace_back(parsed.createCompiledExpression());
}

8
src/OPENMP/dihedral_lepton_omp.cpp
View File

@ -25,7 +25,7 @@
#include <cmath>
#include "LMP_Lepton.h"
#include "Lepton.h"
#include "lepton_utils.h"
#include "omp_compat.h"
using namespace LAMMPS_NS;
@ -92,11 +92,11 @@ void DihedralLeptonOMP::compute(int eflag, int vflag)
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
void DihedralLeptonOMP::eval(int nfrom, int nto, ThrData *const thr)
{
std::vector<LMP_Lepton::CompiledExpression> dihedralforce;
std::vector<LMP_Lepton::CompiledExpression> dihedralpot;
std::vector<Lepton::CompiledExpression> dihedralforce;
std::vector<Lepton::CompiledExpression> dihedralpot;
try {
for (const auto &expr : expressions) {
auto parsed = LMP_Lepton::Parser::parse(LeptonUtils::substitute(expr, Pointers::lmp));
auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, Pointers::lmp));
dihedralforce.emplace_back(parsed.differentiate("phi").createCompiledExpression());
if (EFLAG) dihedralpot.emplace_back(parsed.createCompiledExpression());
}

8
src/OPENMP/pair_lepton_omp.cpp
View File

@ -22,7 +22,7 @@
#include <cmath>
#include "LMP_Lepton.h"
#include "Lepton.h"
#include "lepton_utils.h"
#include "omp_compat.h"
using namespace LAMMPS_NS;
@ -94,11 +94,11 @@ void PairLeptonOMP::eval(int iifrom, int iito, ThrData *const thr)
const int *const *const firstneigh = list->firstneigh;
double fxtmp, fytmp, fztmp;
std::vector<LMP_Lepton::CompiledExpression> pairforce;
std::vector<LMP_Lepton::CompiledExpression> pairpot;
std::vector<Lepton::CompiledExpression> pairforce;
std::vector<Lepton::CompiledExpression> pairpot;
try {
for (const auto &expr : expressions) {
auto parsed = LMP_Lepton::Parser::parse(LeptonUtils::substitute(expr, Pointers::lmp));
auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, Pointers::lmp));
pairforce.emplace_back(parsed.differentiate("r").createCompiledExpression());
if (EFLAG) pairpot.emplace_back(parsed.createCompiledExpression());
}