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replace replicated Dihedral/Improper problem warning with function in base class

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This commit is contained in:
Axel Kohlmeyer
2021-05-05 16:54:40 -04:00
parent 9f4da1128b
commit 7f034b2ef7
44 changed files with 137 additions and 823 deletions
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15
src/CLASS2/dihedral_class2.cpp
View File

@ -206,19 +206,8 @@ void DihedralClass2::compute(int eflag, int vflag)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me = comm->me;
if (screen) {
error->warning(FLERR,fmt::format("Dihedral problem: {} {} {} {} {} {}",
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],
atom->tag[i3],atom->tag[i4]));
fmt::print(screen," 1st atom: {} {} {} {}\n",me,x[i1][0],x[i1][1],x[i1][2]);
fmt::print(screen," 2nd atom: {} {} {} {}\n",me,x[i2][0],x[i2][1],x[i2][2]);
fmt::print(screen," 3rd atom: {} {} {} {}\n",me,x[i3][0],x[i3][1],x[i3][2]);
fmt::print(screen," 4th atom: {} {} {} {}\n",me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

26
src/CLASS2/improper_class2.cpp
View File

@ -17,18 +17,17 @@
#include "improper_class2.h"
#include <cmath>
#include <cstring>
#include "atom.h"
#include "neighbor.h"
#include "update.h"
#include "comm.h"
#include "error.h"
#include "force.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
#include "neighbor.h"
#include "update.h"
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS;
using namespace MathConst;
@ -153,19 +152,8 @@ void ImproperClass2::compute(int eflag, int vflag)
// angle error check
for (i = 0; i < 3; i++) {
if (costheta[i] == -1.0) {
int me = comm->me;
if (screen) {
error->warning(FLERR,fmt::format("Improper problem: {} {} {} {} {} {}",
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],
atom->tag[i3],atom->tag[i4]));
fmt::print(screen," 1st atom: {} {} {} {}\n",me,x[i1][0],x[i1][1],x[i1][2]);
fmt::print(screen," 2nd atom: {} {} {} {}\n",me,x[i2][0],x[i2][1],x[i2][2]);
fmt::print(screen," 3rd atom: {} {} {} {}\n",me,x[i3][0],x[i3][1],x[i3][2]);
fmt::print(screen," 4th atom: {} {} {} {}\n",me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (costheta[i] == -1.0)
problem(FLERR, i1, i2, i3, i4);
}
for (i = 0; i < 3; i++) {

23
src/MOLECULE/dihedral_charmm.cpp
View File

@ -143,27 +143,8 @@ void DihedralCharmm::compute(int eflag, int vflag)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me;
MPI_Comm_rank(world,&me);
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2][0],x[i2][1],x[i2][2]);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3][0],x[i3][1],x[i3][2]);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/MOLECULE/dihedral_charmmfsw.cpp
View File

@ -146,27 +146,8 @@ void DihedralCharmmfsw::compute(int eflag, int vflag)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me;
MPI_Comm_rank(world,&me);
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2][0],x[i2][1],x[i2][2]);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3][0],x[i3][1],x[i3][2]);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/MOLECULE/dihedral_harmonic.cpp
View File

@ -129,27 +129,8 @@ void DihedralHarmonic::compute(int eflag, int vflag)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me;
MPI_Comm_rank(world,&me);
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2][0],x[i2][1],x[i2][2]);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3][0],x[i3][1],x[i3][2]);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/MOLECULE/dihedral_helix.cpp
View File

@ -160,27 +160,8 @@ void DihedralHelix::compute(int eflag, int vflag)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2][0],x[i2][1],x[i2][2]);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3][0],x[i3][1],x[i3][2]);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/MOLECULE/dihedral_multi_harmonic.cpp
View File

@ -152,27 +152,8 @@ void DihedralMultiHarmonic::compute(int eflag, int vflag)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me;
MPI_Comm_rank(world,&me);
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2][0],x[i2][1],x[i2][2]);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3][0],x[i3][1],x[i3][2]);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/MOLECULE/dihedral_opls.cpp
View File

@ -158,27 +158,8 @@ void DihedralOPLS::compute(int eflag, int vflag)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me;
MPI_Comm_rank(world,&me);
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2][0],x[i2][1],x[i2][2]);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3][0],x[i3][1],x[i3][2]);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/MOLECULE/improper_cvff.cpp
View File

@ -143,27 +143,8 @@ void ImproperCvff::compute(int eflag, int vflag)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me;
MPI_Comm_rank(world,&me);
if (screen) {
char str[128];
sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2][0],x[i2][1],x[i2][2]);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3][0],x[i3][1],x[i3][2]);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/MOLECULE/improper_harmonic.cpp
View File

@ -117,27 +117,8 @@ void ImproperHarmonic::compute(int eflag, int vflag)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me;
MPI_Comm_rank(world,&me);
if (screen) {
char str[128];
sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2][0],x[i2][1],x[i2][2]);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3][0],x[i3][1],x[i3][2]);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/MOLECULE/improper_umbrella.cpp
View File

@ -124,27 +124,8 @@ void ImproperUmbrella::compute(int eflag, int vflag)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me;
MPI_Comm_rank(world,&me);
if (screen) {
char str[128];
sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2][0],x[i2][1],x[i2][2]);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3][0],x[i3][1],x[i3][2]);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/USER-INTEL/dihedral_charmm_intel.cpp
View File

@ -245,27 +245,8 @@ void DihedralCharmmIntel::eval(const int vflag,
// error check
#ifndef LMP_SIMD_COMPILER_TEST
if (c > PTOLERANCE || c < MTOLERANCE) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,tid,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (c > PTOLERANCE || c < MTOLERANCE)
problem(FLERR, i1, i2, i3, i4);
#endif
if (c > (flt_t)1.0) c = (flt_t)1.0;

23
src/USER-INTEL/dihedral_fourier_intel.cpp
View File

@ -208,27 +208,8 @@ void DihedralFourierIntel::eval(const int vflag,
// error check
#ifndef LMP_INTEL_USE_SIMDOFF
if (c > PTOLERANCE || c < MTOLERANCE) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,tid,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (c > PTOLERANCE || c < MTOLERANCE)
problem(FLERR, i1, i2, i3, i4);
#endif
if (c > (flt_t)1.0) c = (flt_t)1.0;

23
src/USER-INTEL/dihedral_harmonic_intel.cpp
View File

@ -208,27 +208,8 @@ void DihedralHarmonicIntel::eval(const int vflag,
// error check
#ifndef LMP_INTEL_USE_SIMDOFF
if (c > PTOLERANCE || c < MTOLERANCE) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,tid,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (c > PTOLERANCE || c < MTOLERANCE)
problem(FLERR, i1, i2, i3, i4);
#endif
if (c > (flt_t)1.0) c = (flt_t)1.0;

23
src/USER-INTEL/dihedral_opls_intel.cpp
View File

@ -234,27 +234,8 @@ void DihedralOPLSIntel::eval(const int vflag,
// error check
#ifndef LMP_INTEL_USE_SIMDOFF
if (c > PTOLERANCE || c < MTOLERANCE) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,tid,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (c > PTOLERANCE || c < MTOLERANCE)
problem(FLERR, i1, i2, i3, i4);
#endif
if (c > (flt_t)1.0) c = (flt_t)1.0;

23
src/USER-INTEL/improper_cvff_intel.cpp
View File

@ -230,27 +230,8 @@ void ImproperCvffIntel::eval(const int vflag,
// error check
#ifndef LMP_INTEL_USE_SIMDOFF_FIX
if (c > PTOLERANCE || c < MTOLERANCE) {
int me;
MPI_Comm_rank(world,&me);
if (screen) {
char str[128];
sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (c > PTOLERANCE || c < MTOLERANCE)
problem(FLERR, i1, i2, i3, i4);
#endif
if (c > (flt_t)1.0) c = (flt_t)1.0;

23
src/USER-INTEL/improper_harmonic_intel.cpp
View File

@ -222,27 +222,8 @@ void ImproperHarmonicIntel::eval(const int vflag,
// error check
#ifndef LMP_INTEL_USE_SIMDOFF
if (c > PTOLERANCE || c < MTOLERANCE) {
int me;
MPI_Comm_rank(world,&me);
if (screen) {
char str[128];
sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (c > PTOLERANCE || c < MTOLERANCE)
problem(FLERR, i1, i2, i3, i4);
#endif
if (c > (flt_t)1.0) c = (flt_t)1.0;

23
src/USER-MISC/dihedral_cosine_shift_exp.cpp
View File

@ -133,27 +133,8 @@ void DihedralCosineShiftExp::compute(int eflag, int vflag)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me;
MPI_Comm_rank(world,&me);
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2][0],x[i2][1],x[i2][2]);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3][0],x[i3][1],x[i3][2]);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/USER-MISC/dihedral_fourier.cpp
View File

@ -138,27 +138,8 @@ void DihedralFourier::compute(int eflag, int vflag)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me;
MPI_Comm_rank(world,&me);
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2][0],x[i2][1],x[i2][2]);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3][0],x[i3][1],x[i3][2]);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/USER-MISC/dihedral_nharmonic.cpp
View File

@ -153,27 +153,8 @@ void DihedralNHarmonic::compute(int eflag, int vflag)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me;
MPI_Comm_rank(world,&me);
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2][0],x[i2][1],x[i2][2]);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3][0],x[i3][1],x[i3][2]);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/USER-MISC/dihedral_quadratic.cpp
View File

@ -159,27 +159,8 @@ void DihedralQuadratic::compute(int eflag, int vflag)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me;
MPI_Comm_rank(world,&me);
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2][0],x[i2][1],x[i2][2]);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3][0],x[i3][1],x[i3][2]);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/USER-MISC/dihedral_table_cut.cpp
View File

@ -254,27 +254,8 @@ void DihedralTableCut::compute(int eflag, int vflag)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me;
MPI_Comm_rank(world,&me);
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2][0],x[i2][1],x[i2][2]);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3][0],x[i3][1],x[i3][2]);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

18
src/USER-MISC/improper_cossq.cpp
View File

@ -100,22 +100,8 @@ void ImproperCossq::compute(int eflag, int vflag)
cosphi = (vb3x*vb1x + vb3y*vb1y + vb3z*vb1z)/(rji * rlk);
/* Check that cos(phi) is in the correct limits. */
if (cosphi > 1.0 + TOLERANCE || cosphi < (-1.0 - TOLERANCE)) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n",me,x[i2][0],x[i2][1],x[i2][2]);
fprintf(screen," 3rd atom: %d %g %g %g\n",me,x[i3][0],x[i3][1],x[i3][2]);
fprintf(screen," 4th atom: %d %g %g %g\n",me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (cosphi > 1.0 + TOLERANCE || cosphi < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
/* Apply corrections to round-off errors. */
if (cosphi > 1.0) cosphi -= SMALL;

24
src/USER-MISC/improper_fourier.cpp
View File

@ -116,7 +116,6 @@ void ImproperFourier::addone(const int &i1,const int &i2,const int &i3,const int
double c,c2,a,s,projhfg,dhax,dhay,dhaz,dahx,dahy,dahz,cotphi;
double ax,ay,az,ra2,rh2,ra,rh,rar,rhr,arx,ary,arz,hrx,hry,hrz;
double **x = atom->x;
double **f = atom->f;
int nlocal = atom->nlocal;
int newton_bond = force->newton_bond;
@ -149,27 +148,8 @@ void ImproperFourier::addone(const int &i1,const int &i2,const int &i3,const int
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me;
MPI_Comm_rank(world,&me);
if (screen) {
char str[128];
sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1][0],x[i1][1],x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2][0],x[i2][1],x[i2][2]);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3][0],x[i3][1],x[i3][2]);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/USER-OMP/dihedral_charmm_omp.cpp
View File

@ -165,27 +165,8 @@ void DihedralCharmmOMP::eval(int nfrom, int nto, ThrData * const thr)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

16
src/USER-OMP/dihedral_class2_omp.cpp
View File

@ -184,20 +184,8 @@ void DihedralClass2OMP::eval(int nfrom, int nto, ThrData * const thr)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me = comm->me;
if (screen) {
error->warning(FLERR,fmt::format("Dihedral problem: {} {} {} {} {} {}",
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],
atom->tag[i3],atom->tag[i4]));
fmt::print(screen," 1st atom: {} {} {} {}\n",me,x[i1].x,x[i1].y,x[i1].z);
fmt::print(screen," 2nd atom: {} {} {} {}\n",me,x[i2].x,x[i2].y,x[i2].z);
fmt::print(screen," 3rd atom: {} {} {} {}\n",me,x[i3].x,x[i3].y,x[i3].z);
fmt::print(screen," 4th atom: {} {} {} {}\n",me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp
View File

@ -154,27 +154,8 @@ void DihedralCosineShiftExpOMP::eval(int nfrom, int nto, ThrData * const thr)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/USER-OMP/dihedral_fourier_omp.cpp
View File

@ -149,27 +149,8 @@ void DihedralFourierOMP::eval(int nfrom, int nto, ThrData * const thr)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/USER-OMP/dihedral_harmonic_omp.cpp
View File

@ -153,27 +153,8 @@ void DihedralHarmonicOMP::eval(int nfrom, int nto, ThrData * const thr)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/USER-OMP/dihedral_helix_omp.cpp
View File

@ -185,27 +185,8 @@ void DihedralHelixOMP::eval(int nfrom, int nto, ThrData * const thr)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

22
src/USER-OMP/dihedral_multi_harmonic_omp.cpp
View File

@ -176,26 +176,8 @@ void DihedralMultiHarmonicOMP::eval(int nfrom, int nto, ThrData * const thr)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/USER-OMP/dihedral_nharmonic_omp.cpp
View File

@ -175,27 +175,8 @@ void DihedralNHarmonicOMP::eval(int nfrom, int nto, ThrData * const thr)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/USER-OMP/dihedral_opls_omp.cpp
View File

@ -183,27 +183,8 @@ void DihedralOPLSOMP::eval(int nfrom, int nto, ThrData * const thr)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/USER-OMP/dihedral_quadratic_omp.cpp
View File

@ -184,27 +184,8 @@ void DihedralQuadraticOMP::eval(int nfrom, int nto, ThrData * const thr)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

22
src/USER-OMP/improper_class2_omp.cpp
View File

@ -164,26 +164,8 @@ void ImproperClass2OMP::eval(int nfrom, int nto, ThrData * const thr)
// angle error check
for (i = 0; i < 3; i++) {
if (costheta[i] == -1.0) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Improper problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me, thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (costheta[i] == -1.0)
problem(FLERR, i1, i2, i3, i4);
}
for (i = 0; i < 3; i++) {

22
src/USER-OMP/improper_cossq_omp.cpp
View File

@ -126,26 +126,8 @@ void ImproperCossqOMP::eval(int nfrom, int nto, ThrData * const thr)
cosphi = (vb3x*vb1x + vb3y*vb1y + vb3z*vb1z)/(rji * rlk);
/* Check that cos(phi) is in the correct limits. */
if (cosphi > 1.0 + TOLERANCE || cosphi < (-1.0 - TOLERANCE)) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Improper problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (cosphi > 1.0 + TOLERANCE || cosphi < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
/* Apply corrections to round-off errors. */
if (cosphi > 1.0) cosphi -= SMALL;

24
src/USER-OMP/improper_cvff_omp.cpp
View File

@ -172,28 +172,8 @@ void ImproperCvffOMP::eval(int nfrom, int nto, ThrData * const thr)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Improper problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

24
src/USER-OMP/improper_fourier_omp.cpp
View File

@ -183,28 +183,8 @@ void ImproperFourierOMP::add1_thr(const int i1,const int i2,
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,
"Improper problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,atom->x[i1][0],atom->x[i1][1],atom->x[i1][2]);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,atom->x[i2][0],atom->x[i2][1],atom->x[i2][2]);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,atom->x[i3][0],atom->x[i3][1],atom->x[i3][2]);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,atom->x[i4][0],atom->x[i4][1],atom->x[i4][2]);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/USER-OMP/improper_harmonic_omp.cpp
View File

@ -145,27 +145,8 @@ void ImproperHarmonicOMP::eval(int nfrom, int nto, ThrData * const thr)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Improper problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

23
src/USER-OMP/improper_umbrella_omp.cpp
View File

@ -147,27 +147,8 @@ void ImproperUmbrellaOMP::eval(int nfrom, int nto, ThrData * const thr)
// error check
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
int me = comm->me;
if (screen) {
char str[128];
sprintf(str,"Improper problem: %d/%d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,thr->get_tid(),update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
error->warning(FLERR,str);
fprintf(screen," 1st atom: %d %g %g %g\n",
me,x[i1].x,x[i1].y,x[i1].z);
fprintf(screen," 2nd atom: %d %g %g %g\n",
me,x[i2].x,x[i2].y,x[i2].z);
fprintf(screen," 3rd atom: %d %g %g %g\n",
me,x[i3].x,x[i3].y,x[i3].z);
fprintf(screen," 4th atom: %d %g %g %g\n",
me,x[i4].x,x[i4].y,x[i4].z);
}
}
if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE))
problem(FLERR, i1, i2, i3, i4);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;

21
src/dihedral.cpp
View File

@ -19,6 +19,7 @@
#include "memory.h"
#include "error.h"
#include "suffix.h"
#include "update.h"
using namespace LAMMPS_NS;
@ -388,6 +389,26 @@ void Dihedral::ev_tally(int i1, int i2, int i3, int i4,
/* ---------------------------------------------------------------------- */
void Dihedral::problem(const char *filename, int lineno,
int i1, int i2, int i3, int i4)
{
const auto x = atom->x;
auto warn = fmt::format("Dihedral problem: {} {} {} {} {} {}\n",
comm->me, update->ntimestep, atom->tag[i1],
atom->tag[i2], atom->tag[i3], atom->tag[i4]);
warn += fmt::format("WARNING: 1st atom: {} {:.8} {:.8} {:.8}\n",
comm->me,x[i1][0],x[i1][1],x[i1][2]);
warn += fmt::format("WARNING: 2nd atom: {} {:.8} {:.8} {:.8}\n",
comm->me,x[i2][0],x[i2][1],x[i2][2]);
warn += fmt::format("WARNING: 3rd atom: {} {:.8} {:.8} {:.8}\n",
comm->me,x[i3][0],x[i3][1],x[i3][2]);
warn += fmt::format("WARNING: 4th atom: {} {:.8} {:.8} {:.8}",
comm->me,x[i4][0],x[i4][1],x[i4][2]);
error->warning(filename, lineno, warn);
}
/* ---------------------------------------------------------------------- */
double Dihedral::memory_usage()
{
double bytes = (double)comm->nthreads*maxeatom * sizeof(double);

4
src/dihedral.h
View File

@ -65,12 +65,14 @@ class Dihedral : protected Pointers {
void ev_init(int eflag, int vflag, int alloc = 1) {
if (eflag||vflag) ev_setup(eflag, vflag, alloc);
else evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom = cvflag_atom = 0;
else evflag = eflag_either = eflag_global = eflag_atom
= vflag_either = vflag_global = vflag_atom = cvflag_atom = 0;
}
void ev_setup(int, int, int alloc = 1);
void ev_tally(int, int, int, int, int, int, double,
double *, double *, double *, double, double, double,
double, double, double, double, double, double);
void problem(const char *, int, int, int, int, int);
};
}

31
src/improper.cpp
View File

@ -12,13 +12,15 @@
------------------------------------------------------------------------- */
#include "improper.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "suffix.h"
#include "atom_masks.h"
#include "memory.h"
#include "comm.h"
#include "error.h"
#include "force.h"
#include "memory.h"
#include "suffix.h"
#include "update.h"
using namespace LAMMPS_NS;
@ -386,6 +388,27 @@ void Improper::ev_tally(int i1, int i2, int i3, int i4,
/* ---------------------------------------------------------------------- */
void Improper::problem(const char *filename, int lineno,
int i1, int i2, int i3, int i4)
{
const auto x = atom->x;
auto warn = fmt::format("Improper problem: {} {} {} {} {} {}\n",
comm->me, update->ntimestep, atom->tag[i1],
atom->tag[i2], atom->tag[i3], atom->tag[i4]);
warn += fmt::format("WARNING: 1st atom: {} {:.8} {:.8} {:.8}\n",
comm->me,x[i1][0],x[i1][1],x[i1][2]);
warn += fmt::format("WARNING: 2nd atom: {} {:.8} {:.8} {:.8}\n",
comm->me,x[i2][0],x[i2][1],x[i2][2]);
warn += fmt::format("WARNING: 3rd atom: {} {:.8} {:.8} {:.8}\n",
comm->me,x[i3][0],x[i3][1],x[i3][2]);
warn += fmt::format("WARNING: 4th atom: {} {:.8} {:.8} {:.8}",
comm->me,x[i4][0],x[i4][1],x[i4][2]);
error->warning(filename, lineno, warn);
}
/* ---------------------------------------------------------------------- */
double Improper::memory_usage()
{
double bytes = (double)comm->nthreads*maxeatom * sizeof(double);

1
src/improper.h
View File

@ -71,6 +71,7 @@ class Improper : protected Pointers {
void ev_tally(int, int, int, int, int, int, double,
double *, double *, double *, double, double, double,
double, double, double, double, double, double);
void problem(const char *, int, int, int, int, int);
};
}