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bug fixes: ScaFaCoS returns virial as 9-value array, requires copies to Lammps 6-value array; fixed error in compuation of per-atom energy calculation

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This commit is contained in:
Rene Halver
2018-08-06 16:01:39 -06:00
parent 953b283773
commit 0a27b7065b
2 changed files with 22 additions and 2 deletions
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22
src/USER-SCAFACOS/scafacos.cpp
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@ -219,7 +219,25 @@ void Scafacos::compute(int eflag, int vflag)
if (vflag_global)
{
fcs_get_virial(fcs,virial);
fcs_get_virial(fcs,virial_int);
/*
printf(" %lf %lf %lf \n %lf %lf %lf \n %lf %lf %lf \n ",
virial_int[0],
virial_int[1],
virial_int[2],
virial_int[3],
virial_int[4],
virial_int[5],
virial_int[6],
virial_int[7],
virial_int[8]);
*/
virial[0] = virial_int[0];
virial[1] = virial_int[1];
virial[2] = virial_int[2];
virial[3] = virial_int[4];
virial[4] = virial_int[5];
virial[5] = virial_int[8];
}
// apply Efield to each particle
@ -240,7 +258,7 @@ void Scafacos::compute(int eflag, int vflag)
if (eflag_atom) {
for (int i = 0; i < nlocal; i++)
eatom[i] = qscale * epot[i];
eatom[i] = 0.5 * qscale * q[i] * epot[i];
}
MPI_Allreduce(&myeng,&energy,1,MPI_DOUBLE,MPI_SUM,world);

2
src/USER-SCAFACOS/scafacos.h
View File

@ -57,6 +57,8 @@ class Scafacos : public KSpace {
fcs_int old_periodicity[3];
fcs_int old_natoms;
fcs_float virial_int[9];
void check_result(FCSResult);
void setup_handle();
bool box_has_changed();