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

Merge pull request #3792 from evoyiatzis/master

Browse Source 
Inclusion of bond & angle contributions to "compute stress/mop"
This commit is contained in:
Axel Kohlmeyer
2023-06-07 06:09:58 -04:00
committed by GitHub
parent 74a9cfc110 53b1af7720
commit f406aa1492
6 changed files with 702 additions and 180 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
unittest/commands/test_compute_global.cpp
View File

@ -169,7 +169,7 @@ TEST_F(ComputeGlobalTest, Geometry)
command("compute mom1 all momentum");
command("compute mom2 allwater momentum");
command("compute mop1 all stress/mop x 0.0 total");
command("compute mop2 all stress/mop/profile z lower 0.5 kin conf");
command("compute mop2 all stress/mop/profile z lower 0.5 kin pair");
thermo_style += " c_mu1 c_mu2 c_mop1[*] c_mop2[1][1]";
}
@ -225,9 +225,9 @@ TEST_F(ComputeGlobalTest, Geometry)
EXPECT_DOUBLE_EQ(mom2[0], -0.022332069630161717);
EXPECT_DOUBLE_EQ(mom2[1], -0.056896553865696115);
EXPECT_DOUBLE_EQ(mom2[2], 0.069179891052881484);
EXPECT_DOUBLE_EQ(mop1[0], 3522311.3572200728);
EXPECT_DOUBLE_EQ(mop1[1], 2871104.9055934539);
EXPECT_DOUBLE_EQ(mop1[2], -4136077.5224247416);
EXPECT_DOUBLE_EQ(mop1[0], 3536584.0880458541);
EXPECT_DOUBLE_EQ(mop1[1], 2887485.033995091);
EXPECT_DOUBLE_EQ(mop1[2], -4154145.8952306858);
EXPECT_DOUBLE_EQ(mop2[0][0], -8.0869239999999998);
EXPECT_DOUBLE_EQ(mop2[0][1], 0.0);
EXPECT_DOUBLE_EQ(mop2[0][2], 0.0);