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make airebo compatible with pair_modify nofdotr

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This commit is contained in:
Axel Kohlmeyer
2021-07-11 08:20:59 -04:00
parent a4748b4c28
commit 50da38722a
8 changed files with 228 additions and 175 deletions
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10
unittest/force-styles/test_pair_style.cpp
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@ -1089,12 +1089,14 @@ TEST(PairStyle, intel)
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
if (print_stats) std::cerr << "run_energy stats:" << stats << std::endl;
// pair styles sw and tersoff require newton on, but that also requires fdotr for /intel
std::cerr << "pair style : " << test_config.pair_style << "\n";
if ((test_config.pair_style != "sw") && (test_config.pair_style != "tersoff")) {
// pair styles sw and tersoff and airebo INTEL package variants require newton on,
// but that also requires fdotr for /intel
if ((test_config.pair_style != "sw") && (test_config.pair_style != "tersoff")
&& (test_config.pair_style != "rebo") && (test_config.pair_style != "airebo")
&& (test_config.pair_style != "airebo/morse")) {
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true, false);
restart_lammps(lmp, test_config, true, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;