Compiling with MPI under cygwin

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5:15:02 PM PDT - Wed, May 16th 2012
If you use the QA test scripts the comparisons will be made based on set tolerances. The following ones are fine: prop_h2o gives -0 instead of 0, not really problamatic oh2 should fail sadsmall y and z seem to be mirrored tce_cr_eom_t_ch_rohf right numbers, but in different order ethane_qmmm no error, but slightly different numbers prop_ch3f z mirrored ch3f_trans_cosmo no error, but slightly different numbers ch3f_trans_cam_nmr no error, but slightly different numbers acr_lcblyp no error, but slightly different numbers h2o-response no error, but slightly different numbers mep-test no error, but slightly different numbers sif_sodft no error, but slightly different numbers tropt-ch3nh2 no error, but slightly different numbers h2o_hcons no error, but slightly different numbers etf_hcons no error, but slightly different numbers h2o_selci no error, but slightly different numbers hess_nh3_dimer no error, but slightly different numbers pbo_nesc1e no error, but slightly different numbers I need more information on the crashes for the ones below @ bert.dejong@pnnl.gov: dplot pspw module crashes pspw pspw module crashes pspw_SiC pspw module crashes pspw_md pspw module crashes paw pspw module crashes pspw_polarizability pspw module crashes pspw_stress pspw module crashes band pspw module crashes talc pspw module crashes The ones below suggest they may be running out of memory. How much memory do you have on the system, and how much memory per core? tce_cr_eom_t_ozone crashes with segmentation violation tce_active_ccsdt crashes with segmentation violation tce_lr_ccsd_tq crashes with segmentation violation tce_eomsd_eomsol1 crashes with segmentation violation tce_eomsd_eomsol2 crashes with segmentation violation tce_uracil_creomact crashes with segmentation violation cytosine_ccsd crashes with segmentation violation tce_polar_ccsd_big crashes with segmentation violation hess_biph crashes with segmentation violation aump2 crashes with segmentation violation Would need to see the output files you have for these to understand @ bert.dejong@pnnl.gov: i2_zora_so no error, but different numbers o2_zora_so no error, but different numbers lys_qmmm no error, but different numbers qmmm_opt0 no error, but different numbers oniom3 no error, but different numbers k6h2o crashes with unresolved atom types in fragment wat mcscf_ch2 convergence failed mcscf_ozone no error, but different numbers h3_dirdyvtst crashes with child process terminated prematurely bq_nio convergence fails You found some errors in the naming of files in our test suite for the cases below. We'll have these fixed: cnh5_m06-2x test not there ch3_m06-hf test not there dntmc_h2o_nh3 could not find verified output (???) geom_load_xyz no such file or directory (xyz file not copied to scratch?) Bert Quote:Ivo May 16th 3:09 pm Quite a few of the testing jobs have failed: prop_h2o gives -0 instead of 0, not really problamatic dplot pspw module crashes oh2 should fail sadsmall y and z seem to be mirrored pspw pspw module crashes pspw_SiC pspw module crashes pspw_md pspw module crashes paw pspw module crashes pspw_polarizability pspw module crashes pspw_stress pspw module crashes band pspw module crashes tce_cr_eom_t_ch_rohf right numbers, but in different order tce_cr_eom_t_ozone crashes with segmentation violation tce_active_ccsdt crashes with segmentation violation tce_lr_ccsd_tq crashes with segmentation violation tce_eomsd_eomsol1 crashes with segmentation violation tce_eomsd_eomsol2 crashes with segmentation violation tce_uracil_creomact crashes with segmentation violation i2_zora_so no error, but different numbers o2_zora_so no error, but different numbers lys_qmmm no error, but different numbers ethane_qmmm no error, but slightly different numbers qmmm_opt0 no error, but different numbers prop_ch3f z mirrored ch3f_trans_cosmo no error, but slightly different numbers ch3f_trans_cam_nmr no error, but slightly different numbers acr_lcblyp no error, but slightly different numbers h2o-response no error, but slightly different numbers mep-test no error, but slightly different numbers k6h2o crashes with unresolved atom types in fragment wat mcscf_ch2 convergence failed mcscf_ozone no error, but different numbers sif_sodft no error, but slightly different numbers tropt-ch3nh2 no error, but slightly different numbers h3_dirdyvtst crashes with child process terminated prematurely geom_load_xyz no such file or directory (xyz file not copied to scratch?) h2o_hcons no error, but slightly different numbers etf_hcons no error, but slightly different numbers cnh5_m06-2x test not there bq_nio convergence fails ch3_m06-hf test not there dntmc_h2o_nh3 could not find verified output (???) talc pspw module crashes aump2 crashes with segmentation violation hess_nh3_dimer no error, but slightly different numbers pbo_nesc1e no error, but slightly different numbers oniom3 no error, but different numbers cytosine_ccsd crashes with segmentation violation h2o_selci no error, but slightly different numbers tce_polar_ccsd_big crashes with segmentation violation hess_biph crashes with segmentation violation The pspw module causes a crash with no clear error message (something about MA_verify_allocator_stuff and D3dB_Vector_ISumAll popping stack). The tce module often crashes with a segmentation violation. I don't mind so much that these modules don't work, although I might be interested in the pspw module in the future. In the cases that I've written "slightly different numbers", I mean to say that the difference are so small that I don't think it matters. A couple of jobs give significantly different numbers though, and that worries me a bit: i2_zora_so, o2_zora_so, oniom3 for example. Any idea what could be wrong?