Hello!
After recent updates in KSPACE library, multiple runs doesn’t work with pppm/tip4p style.
The problem is caused by this code from finish.cpp:
while (time3d < 1.0) {
nsample *= 5;
nfft = force->kspace->timing_3d(nsample,time3d);
}
time3d = nsteps * time3d / nsample;
MPI_Allreduce(&time3d,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
time3d = tmp/nprocs;
double time1d;
nsample = 1;
nfft = force->kspace->timing_1d(nsample,time1d);
while (time1d < 1.0) {
nsample *= 5;
nfft = force->kspace->timing_1d(nsample,time1d);
}
timing_3d() and timing_1d() functions exist only in new pppm.cpp but not in pppm_old.cpp (parent of pppm_tip4p)
So we have two infinite while loops and LAMMPS hangs after first run or minimize command without any message.
The problem is partially solved by “run N post no”, however run after minimize is impossible (or may be I didn’t find “post no” analogue for minimize)
Regards,
Grigory