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This commit is contained in:
Tom Swinburne
2020-05-01 17:52:31 +02:00
parent b96058eac3
commit 215ad7e0b9
1 changed files with 14 additions and 19 deletions
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33
src/USER-MISC/fix_pafi.cpp
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@ -90,7 +90,6 @@ FixPAFI::FixPAFI(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Compute for fix pafi does not calculate a local array");
if (PathCompute->size_peratom_cols < 9)
error->all(FLERR,"Compute for fix pafi must have 9 fields per atom");
");
if (comm->me==0) {
if (screen) fprintf(screen,
@ -116,16 +115,16 @@ FixPAFI::FixPAFI(LAMMPS *lmp, int narg, char **arg) :
int iarg = 7;
while (iarg < narg) {
if (strcmp(arg[iarg],"overdamped") == 0) {
if (strcmp(arg[iarg+1],"no") == 0 || strcmp(arg[iarg+1],"0") == 0)
od_flag = 0;
else if (strcmp(arg[iarg+1],"yes") == 0 || strcmp(arg[iarg+1],"1") == 0)
od_flag = 1;
if (strcmp(arg[iarg+1],"no") == 0) od_flag = 0;
else if (strcmp(arg[iarg+1],"0") == 0) od_flag = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) od_flag = 1;
else if (strcmp(arg[iarg+1],"1") == 0) od_flag = 1;
iarg += 2;
} else if (strcmp(arg[iarg],"com") == 0) {
if (strcmp(arg[iarg+1],"no") == 0 || strcmp(arg[iarg+1],"0")
com_flag = 0;
else if (strcmp(arg[iarg+1],"yes" || strcmp(arg[iarg+1],"1") == 0)
com_flag = 1;
if (strcmp(arg[iarg+1],"no") == 0) com_flag = 0;
else if (strcmp(arg[iarg+1],"0") == 0) com_flag = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) com_flag = 1;
else if (strcmp(arg[iarg+1],"1") == 0) com_flag = 1;
iarg += 2;
} else error->all(FLERR,"Illegal fix pafi command");
}
@ -341,16 +340,12 @@ void FixPAFI::post_force(int vflag)
}
MPI_Allreduce(proj,proj_all,5,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(c_v,c_v_all,10,MPI_DOUBLE,MPI_SUM,world);
// results - f.n*(1-psi), (f.n)^2*(1-psi)^2, 1-psi, dX.n
if(comm->me ==0) {
results_all[0] = proj_all[0] * (1.-proj_all[3]);
results_all[1] = results_all[0] * results_all[0];
results_all[2] = 1.-proj_all[3];
results_all[3] = proj_all[4];
}
MPI_Bcast(results_all,4,MPI_DOUBLE,0,world);
results_all[0] = proj_all[0] * (1.-proj_all[3]);
results_all[1] = results_all[0] * results_all[0];
results_all[2] = 1.-proj_all[3];
results_all[3] = fabs(proj_all[4]);
force_flag = 1;
for (int i = 0; i < nlocal; i++){
@ -533,7 +528,7 @@ void FixPAFI::min_post_force(int vflag)
results_all[0] = proj_all[0] * (1.-proj_all[3]); // f.n * psi
results_all[1] = results_all[0] * results_all[0]; // (f.n * psi)^2
results_all[2] = 1.-proj_all[3]; // psi
results_all[3] = proj_all[4]; // dX.n
results_all[3] = fabs(proj_all[4]); // dX.n
MPI_Bcast(results_all,4,MPI_DOUBLE,0,world);
force_flag = 1;