diff --git a/unittest/force-styles/pair_style.cpp b/unittest/force-styles/pair_style.cpp index 7849fb593f..daf8471837 100644 --- a/unittest/force-styles/pair_style.cpp +++ b/unittest/force-styles/pair_style.cpp @@ -1148,9 +1148,10 @@ TEST(PairStyle, single) { // create (only) two atoms command("mass * 1.0"); command("create_atoms 1 single 0.0 -0.75 0.4 units box"); - command("create_atoms 2 single 0.5 0.25 -0.1 units box"); + command("create_atoms 2 single 1.5 0.25 -0.1 units box"); command("set atom 1 charge -0.5"); command("set atom 2 charge 0.5"); + command("special_bonds lj/coul 1.0 1.0 1.0"); if (molecular) { command("create_bonds single/bond 1 1 2"); @@ -1181,7 +1182,7 @@ TEST(PairStyle, single) { ErrorStats stats; epair[0] = pair->eng_vdwl + pair->eng_coul; - esngl[0] = pair->single(idx1, idx2, 1, 2, rsq, splj, spcl, fsingle); + esngl[0] = pair->single(idx1, idx2, 1, 2, rsq, spcl, splj, fsingle); EXPECT_FP_LE_WITH_EPS(f[idx1][0],-fsingle*delx, epsilon); EXPECT_FP_LE_WITH_EPS(f[idx1][1],-fsingle*dely, epsilon); EXPECT_FP_LE_WITH_EPS(f[idx1][2],-fsingle*delz, epsilon); @@ -1190,7 +1191,7 @@ TEST(PairStyle, single) { EXPECT_FP_LE_WITH_EPS(f[idx2][2], fsingle*delz, epsilon); if (!verbose) ::testing::internal::CaptureStdout(); - command("displace_atoms all random 1.0 1.0 1.0 723456"); + command("displace_atoms all random 0.5 0.5 0.5 723456"); command("run 0 post no"); if (!verbose) ::testing::internal::GetCapturedStdout(); @@ -1205,7 +1206,7 @@ TEST(PairStyle, single) { fsingle = 0.0; epair[1] = pair->eng_vdwl + pair->eng_coul; - esngl[1] = pair->single(idx1, idx2, 1, 2, rsq, splj, spcl, fsingle); + esngl[1] = pair->single(idx1, idx2, 1, 2, rsq, spcl, splj, fsingle); EXPECT_FP_LE_WITH_EPS(f[idx1][0],-fsingle*delx, epsilon); EXPECT_FP_LE_WITH_EPS(f[idx1][1],-fsingle*dely, epsilon); EXPECT_FP_LE_WITH_EPS(f[idx1][2],-fsingle*delz, epsilon); @@ -1229,7 +1230,7 @@ TEST(PairStyle, single) { fsingle = 0.0; epair[2] = pair->eng_vdwl + pair->eng_coul; - esngl[2] = pair->single(idx1, idx2, 1, 2, rsq, splj, spcl, fsingle); + esngl[2] = pair->single(idx1, idx2, 1, 2, rsq, spcl, splj, fsingle); EXPECT_FP_LE_WITH_EPS(f[idx1][0],-fsingle*delx, epsilon); EXPECT_FP_LE_WITH_EPS(f[idx1][1],-fsingle*dely, epsilon); EXPECT_FP_LE_WITH_EPS(f[idx1][2],-fsingle*delz, epsilon); @@ -1253,7 +1254,7 @@ TEST(PairStyle, single) { fsingle = 0.0; epair[3] = pair->eng_vdwl + pair->eng_coul; - esngl[3] = pair->single(idx1, idx2, 1, 2, rsq, splj, spcl, fsingle); + esngl[3] = pair->single(idx1, idx2, 1, 2, rsq, spcl, splj, fsingle); EXPECT_FP_LE_WITH_EPS(f[idx1][0],-fsingle*delx, epsilon); EXPECT_FP_LE_WITH_EPS(f[idx1][1],-fsingle*dely, epsilon); EXPECT_FP_LE_WITH_EPS(f[idx1][2],-fsingle*delz, epsilon);