ICODE-ADC/lammps
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Made two changes:

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-recomputed up-to-date pressure tensor (fixes energy
conservation problem with aniso)
	-changed ndof for iso (fixes volume fluctuation problem with iso)
This commit is contained in:
Aidan Thompson
2018-12-12 17:31:42 -07:00
parent ad1b1897d8
commit 6f33ce9dba
3 changed files with 69 additions and 5 deletions
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19
src/fix_nh.cpp
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@ -29,6 +29,7 @@
#include "modify.h"
#include "fix_deform.h"
#include "compute.h"
#include "compute_pressure.h"
#include "kspace.h"
#include "update.h"
#include "respa.h"
@ -777,7 +778,7 @@ void FixNH::setup(int /*vflag*/)
if (pstat_flag) {
if (pstyle == ISO) pressure->compute_scalar();
else pressure->compute_vector();
else ((ComputePressure *)pressure)->compute_vector_ke_scalar();
couple();
pressure->addstep(update->ntimestep+1);
}
@ -850,7 +851,7 @@ void FixNH::initial_integrate(int /*vflag*/)
pressure->compute_scalar();
} else {
temperature->compute_vector();
pressure->compute_vector();
((ComputePressure *)pressure)->compute_vector_ke_scalar();
}
couple();
pressure->addstep(update->ntimestep+1);
@ -904,9 +905,16 @@ void FixNH::final_integrate()
t_current = temperature->compute_scalar();
tdof = temperature->dof;
// need to recompute pressure to account for change in KE
// t_current is up-to-date, but compute_temperature is not
// compute appropriately coupled elements of mvv_current
if (pstat_flag) {
if (pstyle == ISO) pressure->compute_scalar();
else pressure->compute_vector();
else {
temperature->compute_vector();
((ComputePressure *)pressure)->compute_vector_ke_scalar();
}
couple();
pressure->addstep(update->ntimestep+1);
}
@ -957,7 +965,7 @@ void FixNH::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloop*/)
pressure->compute_scalar();
} else {
temperature->compute_vector();
pressure->compute_vector();
((ComputePressure *)pressure)->compute_vector_ke_scalar();
}
couple();
pressure->addstep(update->ntimestep+1);
@ -1871,7 +1879,8 @@ void FixNH::nhc_press_integrate()
}
}
lkt_press = pdof * kt;
if (pstyle == ISO) lkt_press = kt;
else lkt_press = pdof * kt;
etap_dotdot[0] = (kecurrent - lkt_press)/etap_mass[0];
double ncfac = 1.0/nc_pchain;