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update temp and press compute creation in temperature and similar fixes

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This commit is contained in:
Axel Kohlmeyer
2020-06-26 16:02:14 -04:00
parent a5651acb49
commit 41d62b8b8b
11 changed files with 81 additions and 146 deletions
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src/fix_temp_berendsen.cpp
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@ -25,6 +25,7 @@
#include "modify.h"
#include "compute.h"
#include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@ -75,7 +76,7 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
id_temp = new char[cmd.size()+1];
strcpy(id_temp,cmd.c_str());
cmd += group->names[igroup] + std::string(" temp");
cmd += fmt::format(" {} temp",group->names[igroup]);
modify->add_compute(cmd);
tflag = 1;