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Add nve respa testcase for python/move

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This commit is contained in:
Richard Berger
2021-03-25 20:08:32 -04:00
parent a193d9d429
commit cb25e4aa39
2 changed files with 30 additions and 2 deletions
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3
unittest/force-styles/test_fix_timestep.cpp
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@ -521,8 +521,7 @@ TEST(FixTimestep, plain)
// fix python/move implementation is missing library interface access to Repsa::step // fix python/move implementation is missing library interface access to Repsa::step
ifix = lmp->modify->find_fix("test"); ifix = lmp->modify->find_fix("test");
if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") && if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") &&
!utils::strmatch(lmp->modify->fix[ifix]->style, "^nve/limit") && !utils::strmatch(lmp->modify->fix[ifix]->style, "^nve/limit")
!utils::strmatch(lmp->modify->fix[ifix]->style, "^python/move")
) { ) {
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();

29
unittest/force-styles/tests/py_nve.py
View File

@ -34,6 +34,7 @@ class NVE(LAMMPSFixMove):
def __init__(self, ptr, group_name="all"): def __init__(self, ptr, group_name="all"):
super(NVE, self).__init__(ptr) super(NVE, self).__init__(ptr)
assert(self.group_name == "all") assert(self.group_name == "all")
self._step_respa = None
def init(self): def init(self):
dt = self.lmp.extract_global("dt") dt = self.lmp.extract_global("dt")
@ -42,6 +43,12 @@ class NVE(LAMMPSFixMove):
self.dtv = dt self.dtv = dt
self.dtf = 0.5 * dt * ftm2v self.dtf = 0.5 * dt * ftm2v
@property
def step_respa(self):
if not self._step_respa:
self._step_respa = self.lmp.extract_global("respa_dt")
return self._step_respa
def initial_integrate(self, vflag): def initial_integrate(self, vflag):
nlocal = self.lmp.extract_global("nlocal") nlocal = self.lmp.extract_global("nlocal")
mass = self.lmp.extract_atom("mass") mass = self.lmp.extract_atom("mass")
@ -72,4 +79,26 @@ class NVE(LAMMPSFixMove):
v[i][1] += dtfm * f[i][1] v[i][1] += dtfm * f[i][1]
v[i][2] += dtfm * f[i][2] v[i][2] += dtfm * f[i][2]
def initial_integrate_respa(self, vflag, ilevel, iloop):
ftm2v = self.lmp.extract_global("ftm2v")
self.dtv = self.step_respa[ilevel]
self.dtf = 0.5 * self.step_respa[ilevel] * ftm2v
# innermost level - NVE update of v and x
# all other levels - NVE update of v
if ilevel == 0:
self.initial_integrate(vflag)
else:
self.final_integrate()
def final_integrate_respa(self, ilevel, iloop):
ftm2v = self.lmp.extract_global("ftm2v")
self.dtf = 0.5 * self.step_respa[ilevel] * ftm2v
self.final_integrate()
def reset_dt(self):
dt = self.lmp.extract_global("dt")
ftm2v = self.lmp.extract_global("ftm2v")
self.dtv = dt;
self.dtf = 0.5 * dt * ftm2v;