ICODE-ADC/lammps
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modernize

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This commit is contained in:
Axel Kohlmeyer
2022-04-09 07:01:42 -04:00
parent e0c4f6164e
commit c04db4b545
2 changed files with 9 additions and 10 deletions
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3
src/FEP/compute_fep.cpp
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@ -238,8 +238,7 @@ void ComputeFEP::init()
// detect if package gpu is present
int ifixgpu = modify->find_fix("package_gpu");
if (ifixgpu >= 0) fixgpu = modify->fix[ifixgpu];
fixgpu = modify->get_fix_by_id("package_gpu");
if (comm->me == 0) {
auto mesg = fmt::format("FEP settings ...\n temperature = {:f}\n", temp_fep);

16
src/FEP/compute_fep_ta.cpp
View File

@ -133,15 +133,15 @@ void ComputeFEPTA::init()
// detect if package gpu is present
int ifixgpu = modify->find_fix("package_gpu");
if (ifixgpu >= 0) fixgpu = modify->fix[ifixgpu];
fixgpu = modify->get_fix_by_id("package_gpu");
if (comm->me == 0) {
auto mesg = fmt::format("FEP/TA settings ...\n temperature = {:f}\n", temp_fep);
mesg += fmt::format(" scale factor = {:f}\n", scale_factor);
mesg += fmt::format(" tail {}\n", (tailflag ? "yes" : "no"));
utils::logmesg(lmp, mesg);
}
if (comm->me == 0)
utils::logmesg(lmp,
"FEP/TA settings ...\n"
" temperature = {:f}\n"
" scale factor = {:f}\n"
" tail {}\n",
temp_fep, scale_factor, tailflag ? "yes" : "no");
}
/* ---------------------------------------------------------------------- */