In all my compilations of BAGEL( git-master downloaded in first week of October) with various MPI(OpenMPI,IntelMPI) or math libraries (MKL,OpenBLAS) I get 4 failures in testuite.
../../src/testimpl/test_force.cc(112): error: in "TEST_FORCE/Finite_Grad": check compare(run_force("hf_mix_dfhf_finite"), reference_scf_finite_mix(), 1.0e-5) has failed ../../src/testimpl/test_force.cc(113): error: in "TEST_FORCE/Finite_Grad": check compare(run_force("hf_svp_mp2_aux_finite"), reference_svp_mp2_aux_finite(), 1.0e-5) has failed ../../src/testimpl/test_force.cc(115): error: in "TEST_FORCE/Finite_Grad": check compare(run_force("lif_svp_xmscaspt2_finite"), reference_xms_finite(), 1.0e-5) has fail ed ../../src/testimpl/test_opt.cc(155): error: in "TEST_OPT/DF_HF_Opt": check compare(run_opt("hf_svp_coulomb_opt"), reference_dcf_opt(), 1.0e-4) has failed
Are these due to some faults in compile options ? The output files show that the calculations themselves completed, however maybe they are in disagreement with some reference data.
I would be grateful for any pointers on fixing these or if these issuses can be ignored.
Dear developers,
In all my compilations of BAGEL( git-master downloaded in first week of October) with various MPI(OpenMPI,IntelMPI) or math libraries (MKL,OpenBLAS) I get 4 failures in testuite.
../../src/testimpl/test_force.cc(112): error: in "TEST_FORCE/Finite_Grad": check compare(run_force("hf_mix_dfhf_finite"), reference_scf_finite_mix(), 1.0e-5) has failed ../../src/testimpl/test_force.cc(113): error: in "TEST_FORCE/Finite_Grad": check compare(run_force("hf_svp_mp2_aux_finite"), reference_svp_mp2_aux_finite(), 1.0e-5) has failed ../../src/testimpl/test_force.cc(115): error: in "TEST_FORCE/Finite_Grad": check compare(run_force("lif_svp_xmscaspt2_finite"), reference_xms_finite(), 1.0e-5) has fail ed ../../src/testimpl/test_opt.cc(155): error: in "TEST_OPT/DF_HF_Opt": check compare(run_opt("hf_svp_coulomb_opt"), reference_dcf_opt(), 1.0e-4) has failedAre these due to some faults in compile options ? The output files show that the calculations themselves completed, however maybe they are in disagreement with some reference data. I would be grateful for any pointers on fixing these or if these issuses can be ignored.