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ensure that fix efield is initialized before accessing its data.

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This commit is contained in:
Axel Kohlmeyer
2021-10-11 15:06:24 -04:00
parent 6d2b32f0b2
commit 2290ade2f2
4 changed files with 140 additions and 139 deletions
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1
src/REAXFF/fix_acks2_reaxff.h
View File

@ -40,7 +40,6 @@ class FixACKS2ReaxFF : public FixQEqReaxFF {
int last_rows_rank, last_rows_flag;
double **s_hist_X, **s_hist_last;
double *bcut_acks2, bond_softness, **bcut; // acks2 parameters
sparse_matrix X;

6
src/REAXFF/fix_qeq_reaxff.cpp
View File

@ -389,9 +389,13 @@ void FixQEqReaxFF::init()
if (efield && (strcmp(update->unit_style,"real") != 0))
error->all(FLERR,"Must use unit_style real with fix qeq/reax and external fields");
// ensure that fix efield is properly initialized before accessing its data
if (efield) efield->init();
if (efield && efield->varflag != FixEfield::CONSTANT)
error->all(FLERR,"Cannot yet use fix qeq/reaxff with variable efield");
// need a half neighbor list w/ Newton off and ghost neighbors
// we need a half neighbor list w/ Newton off and ghost neighbors
// built whenever re-neighboring occurs
int irequest = neighbor->request(this,instance_me);

4
src/fix_efield.cpp
View File

@ -200,9 +200,7 @@ void FixEfield::init()
error->all(FLERR,"Fix efield with dipoles cannot use atom-style variables");
if (muflag && update->whichflag == 2 && comm->me == 0)
error->warning(FLERR,
"The minimizer does not re-orient dipoles "
"when using fix efield");
error->warning(FLERR, "The minimizer does not re-orient dipoles when using fix efield");
if (varflag == CONSTANT && estyle != NONE)
error->all(FLERR,"Cannot use variable energy with "

268
unittest/force-styles/tests/atomic-pair-reaxff-acks2_efield.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 29 Sep 2021
date_generated: Thu Sep 30 08:28:46 2021
date_generated: Mon Oct 11 15:04:02 2021
epsilon: 5e-09
skip_tests: omp
prerequisites: ! |
@ -35,141 +35,141 @@ pair_coeff: ! |
extract: ! ""
natoms: 64
init_vdwl: -1315.674323112547
init_coul: -251.82894337220728
init_coul: -251.82090045725639
init_stress: ! |-
-3.6256945758708036e+02 -5.3634290055356348e+02 -3.2712792543305824e+02 -1.8735692443254337e+02 -7.3226416286372796e+01 2.8628413998557846e+02
-3.6248203180610562e+02 -5.3650193090416508e+02 -3.2704899016718207e+02 -1.8743806303083343e+02 -7.3095987266072214e+01 2.8639763194591950e+02
init_forces: ! |2
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run_vdwl: -1315.6737992581136
run_coul: -251.82912263294082
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run_vdwl: -1315.6737992579026
run_coul: -251.821079754404
run_stress: ! |-
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run_forces: ! |2
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