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Merge branch 'time-dumps2' of github.com:lammps/lammps into time-dumps2

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This commit is contained in:
Axel Kohlmeyer
2021-12-23 14:34:00 -05:00
parent 6f6b384c55 6a442e1df4
commit b7dba37e2e
3 changed files with 3 additions and 2 deletions
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2
src/COMPRESS/dump_xyz_zstd.cpp
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@ -102,7 +102,7 @@ void DumpXYZZstd::write_header(bigint ndump)
{
if (me == 0) {
auto header = fmt::format("{}\n", ndump);
if (time_flag && (update->whichflag == 1)) {
if (time_flag) {
double tcurrent = update->atime + (update->ntimestep-update->atimestep) + update->dt;
header += fmt::format("Atoms. Timestep: {} Time: {:.6f}\n", update->ntimestep, tcurrent);
} else header += fmt::format("Atoms. Timestep: {}\n", update->ntimestep);

1
src/dump.cpp
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@ -1132,6 +1132,7 @@ double Dump::compute_time()
{
return update->atime + (update->ntimestep - update->atimestep)*update->dt;
}
/* ----------------------------------------------------------------------
return # of bytes of allocated memory
------------------------------------------------------------------------- */

2
src/dump_xyz.cpp
View File

@ -130,7 +130,7 @@ int DumpXYZ::modify_param(int narg, char **arg)
void DumpXYZ::write_header(bigint n)
{
if (me == 0) {
if (time_flag && (update->whichflag == 1)) {
if (time_flag) {
double tcurrent = update->atime + (update->ntimestep-update->atimestep) + update->dt;
fmt::print(fp,"{}\n Atoms. Timestep: {} Time: {:.6f}\n", n, update->ntimestep, tcurrent);
} else fmt::print(fp,"{}\n Atoms. Timestep: {}\n", n, update->ntimestep);