ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

small corrections and more cleanup

Browse Source
This commit is contained in:
Axel Kohlmeyer
2020-01-12 14:31:05 -05:00
parent 57f4b06db5
commit 0d6ec02d5a
4 changed files with 13 additions and 5 deletions
Download Patch File Download Diff File Expand all files Collapse all files

1
doc/src/Commands_fix.rst
View File

@ -238,4 +238,3 @@ OPT.
* :doc:`wall/region <fix_wall_region>` * :doc:`wall/region <fix_wall_region>`
* :doc:`wall/region/ees <fix_wall_ees>` * :doc:`wall/region/ees <fix_wall_ees>`
* :doc:`wall/srd <fix_wall_srd>` * :doc:`wall/srd <fix_wall_srd>`
*

1
src/USER-MISC/README
View File

@ -57,6 +57,7 @@ fix gle, Michele Ceriotti (EPFL Lausanne), michele.ceriotti at gmail.com, 24 Nov
fix grem, David Stelter, dstelter@bu.edu, 22 Nov 16 fix grem, David Stelter, dstelter@bu.edu, 22 Nov 16
fix imd, Axel Kohlmeyer, akohlmey at gmail.com, 9 Nov 2009 fix imd, Axel Kohlmeyer, akohlmey at gmail.com, 9 Nov 2009
fix ipi, Michele Ceriotti (EPFL Lausanne), michele.ceriotti at gmail.com, 24 Nov 2014 fix ipi, Michele Ceriotti (EPFL Lausanne), michele.ceriotti at gmail.com, 24 Nov 2014
fix npt/cauchy, R. E. Miller (Carleton University), F. Pavia and S. Pattamatta, 12 Jan 2020
fix nvk, Efrem Braun (UC Berkeley), efrem.braun at gmail.com, https://github.com/lammps/lammps/pull/310 fix nvk, Efrem Braun (UC Berkeley), efrem.braun at gmail.com, https://github.com/lammps/lammps/pull/310
fix pimd, Yuxing Peng (U Chicago), yuxing at uchicago.edu, 24 Nov 2014 fix pimd, Yuxing Peng (U Chicago), yuxing at uchicago.edu, 24 Nov 2014
fix rhok, Ulf Pedersen (Roskilde U), ulf at urp.dk, 25 Sep 2017 fix rhok, Ulf Pedersen (Roskilde U), ulf at urp.dk, 25 Sep 2017

15
src/USER-MISC/fix_npt_cauchy.cpp
View File

@ -2729,11 +2729,18 @@ void FixNPTCauchy::CauchyStat_Step(double (&Fi)[3][3], double (&Fdot)[3][3],
int i,j,m,n; int i,j,m,n;
double deltastress[6],fdotvec[6]; double deltastress[6],fdotvec[6];
double dsdf[6][6]={0.0}; //zeroed, used in incremental form double dsdf[6][6];
double dsds[6][6]={0.0}; //zeroed, used in incremental form double dsds[6][6];
double jac; double jac;
double deltaF[6]={0.0}; //zeroed, used in incremental form double deltaF[6];
double deltaPK[6]={0.0}; //zeroed, used in incremental form double deltaPK[6];
// zero arrays
for (i = 0; i < 6; ++i) {
deltaF[i] = deltaPK[i] = deltastress[i] = fdotvec[i] = 0.0;
for (j = 0; j < 6; ++j)
dsdf[i][j] = dsds[i][j] = 0.0;
}
int uv[6][2]; int uv[6][2];
uv(1,1)=1; uv(1,2)=1; uv(1,1)=1; uv(1,2)=1;

1
src/USER-MISC/fix_npt_cauchy.h
View File

@ -179,6 +179,7 @@ class FixNPTCauchy : public Fix {
} }
#endif
#endif #endif
/* ERROR/WARNING messages: /* ERROR/WARNING messages: