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improve energy scaling sanity checks

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This commit is contained in:
Axel Kohlmeyer
2022-05-20 16:33:46 -04:00
parent 2c5ce83d59
commit c3ce77bc8c
1 changed files with 8 additions and 3 deletions
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11
src/RIGID/fix_ehex.cpp
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@ -253,9 +253,10 @@ void FixEHEX::rescale()
escale = 1. + (F * dt) / Kr;
// safety check for kinetic energy
// safety checks for kinetic energy rescaling
if (escale < 0.0) error->all(FLERR, "Fix ehex kinetic energy went negative");
if (escale < 0.0) error->all(FLERR, "Fix ehex kinetic energy went negative: {}", escale);
if (escale > 100.0) error->all(FLERR, "Fix ehex kinetic energy rescaling too large: {}", escale);
scale = sqrt(escale);
vsub[0] = (scale - 1.0) * vcm[0];
@ -569,7 +570,11 @@ void FixEHEX::com_properties(double *vr, double *sfr, double *sfvr, double *K, d
*mr = buf[4];
if (*mr < 1.e-14) { error->all(FLERR, "Fix ehex error mass of region is close to zero"); }
if (nlocal > 0)
mi = (rmass) ? rmass[0] : mass[type[0]];
else
mi = 1.0;
if ((*mr / mi) < 1.e-14) error->all(FLERR, "Fix ehex error mass of region is close to zero");
// total kinetic energy of region