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

adjust floating point error thresholds

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-10-31 22:46:45 -04:00
parent b12c3b3587
commit d3d83b45cb
1 changed files with 47 additions and 47 deletions
Download Patch File Download Diff File Expand all files Collapse all files

94
unittest/commands/test_compute_global.cpp
View File

@ -100,24 +100,24 @@ TEST_F(ComputeGlobalTest, Energy)
EXPECT_DOUBLE_EQ(get_scalar("pe1"), 24155.155261642241);
EXPECT_DOUBLE_EQ(get_scalar("pe2"), 361.37528652881286);
EXPECT_DOUBLE_EQ(get_scalar("pe3"), 0.0);
EXPECT_NEAR(get_scalar("pr1"), 1956948.4735454607, 0.0000000005);
EXPECT_NEAR(get_scalar("pr2"), 1956916.7725807722, 0.0000000005);
EXPECT_NEAR(get_scalar("pr1"), 1956948.4735454607, 0.000000005);
EXPECT_NEAR(get_scalar("pr2"), 1956916.7725807722, 0.000000005);
EXPECT_DOUBLE_EQ(get_scalar("pr3"), 0.0);
auto pr1 = get_vector("pr1");
auto pr2 = get_vector("pr2");
auto pr3 = get_vector("pr3");
EXPECT_NEAR(pr1[0], 2150600.9207200543, 0.0000000005);
EXPECT_NEAR(pr1[1], 1466949.7512112649, 0.0000000005);
EXPECT_NEAR(pr1[2], 2253294.7487050635, 0.0000000005);
EXPECT_NEAR(pr1[3], 856643.16926486336, 0.0000000005);
EXPECT_NEAR(pr1[4], 692710.86929464422, 0.0000000005);
EXPECT_NEAR(pr1[5], -44403.909298603547, 0.0000000005);
EXPECT_NEAR(pr2[0], 2150575.6989334146, 0.0000000005);
EXPECT_NEAR(pr2[1], 1466911.3911461537, 0.0000000005);
EXPECT_NEAR(pr2[2], 2253263.2276627473, 0.0000000005);
EXPECT_NEAR(pr2[3], 856632.34707690508, 0.0000000005);
EXPECT_NEAR(pr2[4], 692712.89222328411, 0.0000000005);
EXPECT_NEAR(pr2[5], -44399.277068014424, 0.0000000005);
EXPECT_NEAR(pr1[0], 2150600.9207200543, 0.000000005);
EXPECT_NEAR(pr1[1], 1466949.7512112649, 0.000000005);
EXPECT_NEAR(pr1[2], 2253294.7487050635, 0.000000005);
EXPECT_NEAR(pr1[3], 856643.16926486336, 0.000000005);
EXPECT_NEAR(pr1[4], 692710.86929464422, 0.000000005);
EXPECT_NEAR(pr1[5], -44403.909298603547, 0.000000005);
EXPECT_NEAR(pr2[0], 2150575.6989334146, 0.000000005);
EXPECT_NEAR(pr2[1], 1466911.3911461537, 0.000000005);
EXPECT_NEAR(pr2[2], 2253263.2276627473, 0.000000005);
EXPECT_NEAR(pr2[3], 856632.34707690508, 0.000000005);
EXPECT_NEAR(pr2[4], 692712.89222328411, 0.000000005);
EXPECT_NEAR(pr2[5], -44399.277068014424, 0.000000005);
EXPECT_DOUBLE_EQ(pr3[0], 0.0);
EXPECT_DOUBLE_EQ(pr3[1], 0.0);
EXPECT_DOUBLE_EQ(pr3[2], 0.0);
@ -126,12 +126,12 @@ TEST_F(ComputeGlobalTest, Energy)
EXPECT_DOUBLE_EQ(pr3[5], 0.0);
if (has_tally) {
EXPECT_DOUBLE_EQ(get_scalar("pe4"), 15425.840923850392);
EXPECT_NEAR(get_scalar("pe4"), 15425.840923850392, 0.000000005);
auto pe5 = get_vector("pe5");
EXPECT_DOUBLE_EQ(pe5[0], 23803.966677151559);
EXPECT_DOUBLE_EQ(pe5[1], -94.210004432380643);
EXPECT_DOUBLE_EQ(pe5[2], 115.58040355478101);
EXPECT_DOUBLE_EQ(pe5[3], -31.557101160514257);
EXPECT_NEAR(pe5[0], 23803.966677151559, 0.000000005);
EXPECT_NEAR(pe5[1], -94.210004432380643, 0.000000005);
EXPECT_NEAR(pe5[2], 115.58040355478101, 0.000000005);
EXPECT_NEAR(pe5[3], -31.557101160514257, 0.000000005);
}
TEST_FAILURE(".*ERROR: Compute pressure must use group all.*",
@ -184,36 +184,36 @@ TEST_F(ComputeGlobalTest, Geometry)
auto rg1 = get_vector("rg1");
auto rg2 = get_vector("rg2");
EXPECT_DOUBLE_EQ(com1[0], 1.4300952724948282);
EXPECT_DOUBLE_EQ(com1[1], -0.29759806705328351);
EXPECT_DOUBLE_EQ(com1[2], -0.7245120195899285);
EXPECT_DOUBLE_EQ(com2[0], 1.7850913321989679);
EXPECT_DOUBLE_EQ(com2[1], -0.45168408952146238);
EXPECT_DOUBLE_EQ(com2[2], -0.60215022088294912);
EXPECT_NEAR(com1[0], 1.4300952724948282, 0.0000000005);
EXPECT_NEAR(com1[1], -0.29759806705328351, 0.0000000005);
EXPECT_NEAR(com1[2], -0.7245120195899285, 0.0000000005);
EXPECT_NEAR(com2[0], 1.7850913321989679, 0.0000000005);
EXPECT_NEAR(com2[1], -0.45168408952146238, 0.0000000005);
EXPECT_NEAR(com2[2], -0.60215022088294912, 0.0000000005);
EXPECT_DOUBLE_EQ(get_scalar("mu1"), 1.8335537504770163);
EXPECT_DOUBLE_EQ(get_scalar("mu2"), 1.7849382239204072);
EXPECT_DOUBLE_EQ(mu1[0], 0.41613191281297729);
EXPECT_DOUBLE_EQ(mu1[1], 1.0056523085627747);
EXPECT_DOUBLE_EQ(mu1[2], -1.4756073398127658);
EXPECT_DOUBLE_EQ(mu2[0], -0.029474795088977768);
EXPECT_DOUBLE_EQ(mu2[1], 1.153516133030746);
EXPECT_DOUBLE_EQ(mu2[2], -1.3618135814069394);
EXPECT_NEAR(get_scalar("mu1"), 1.8335537504770163, 0.0000000005);
EXPECT_NEAR(get_scalar("mu2"), 1.7849382239204072, 0.0000000005);
EXPECT_NEAR(mu1[0], 0.41613191281297729, 0.0000000005);
EXPECT_NEAR(mu1[1], 1.0056523085627747, 0.0000000005);
EXPECT_NEAR(mu1[2], -1.4756073398127658, 0.0000000005);
EXPECT_NEAR(mu2[0], -0.029474795088977768, 0.0000000005);
EXPECT_NEAR(mu2[1], 1.153516133030746, 0.0000000005);
EXPECT_NEAR(mu2[2], -1.3618135814069394, 0.0000000005);
EXPECT_DOUBLE_EQ(get_scalar("rg1"), 3.8495643473797196);
EXPECT_DOUBLE_EQ(get_scalar("rg2"), 5.4558163385611342);
EXPECT_DOUBLE_EQ(rg1[0], 3.6747807397432752);
EXPECT_DOUBLE_EQ(rg1[1], 6.5440303159316278);
EXPECT_DOUBLE_EQ(rg1[2], 4.6003346089421457);
EXPECT_DOUBLE_EQ(rg1[3], -0.4639249501367636);
EXPECT_DOUBLE_EQ(rg1[4], -1.8859032304357459);
EXPECT_DOUBLE_EQ(rg1[5], 0.2339161878440186);
EXPECT_DOUBLE_EQ(rg2[0], 6.2582260148310143);
EXPECT_DOUBLE_EQ(rg2[1], 13.353763805454184);
EXPECT_DOUBLE_EQ(rg2[2], 10.153942099825425);
EXPECT_DOUBLE_EQ(rg2[3], 1.2965604701522486);
EXPECT_DOUBLE_EQ(rg2[4], -5.0315240817290841);
EXPECT_DOUBLE_EQ(rg2[5], 1.1103378503822141);
EXPECT_NEAR(get_scalar("rg1"), 3.8495643473797196, 0.0000000005);
EXPECT_NEAR(get_scalar("rg2"), 5.4558163385611342, 0.0000000005);
EXPECT_NEAR(rg1[0], 3.6747807397432752, 0.0000000005);
EXPECT_NEAR(rg1[1], 6.5440303159316278, 0.0000000005);
EXPECT_NEAR(rg1[2], 4.6003346089421457, 0.0000000005);
EXPECT_NEAR(rg1[3], -0.4639249501367636, 0.0000000005);
EXPECT_NEAR(rg1[4], -1.8859032304357459, 0.0000000005);
EXPECT_NEAR(rg1[5], 0.2339161878440186, 0.0000000005);
EXPECT_NEAR(rg2[0], 6.2582260148310143, 0.0000000005);
EXPECT_NEAR(rg2[1], 13.353763805454184, 0.0000000005);
EXPECT_NEAR(rg2[2], 10.153942099825425, 0.0000000005);
EXPECT_NEAR(rg2[3], 1.2965604701522486, 0.0000000005);
EXPECT_NEAR(rg2[4], -5.0315240817290841, 0.0000000005);
EXPECT_NEAR(rg2[5], 1.1103378503822141, 0.0000000005);
if (has_extra) {
auto mom1 = get_vector("mom1");
auto mom2 = get_vector("mom2");