Medium tests:
Running tests/dft_feco5/dft_feco5
verifying output ... OK
OK
Running tests/dft_siosi3/dft_siosi3
verifying output ... OK
OK
Running tests/dft_cr2/dft_cr2
verifying output ... failed #0.0003 a.u. difference in effective nuclear repulsion energy
Failed
Running tests/dft_x/dft_x
verifying output ... failed #0.0003 a.u. difference in nuclear repulsion energy, 0.0001 difference in coordinates
Failed
Running tests/dft_mpw1k/dft_mpw1k
verifying output ... failed #0.0001 difference in coordinates
Running tests/dft_li2freq/dft_li2freq
verifying output ... OK
Running tests/h2o-hse/h2o-hse
verifying output ... OK
Failed
The intermediate values for this test may cause some differences.
Please check the final values for the last optimized structure.
Running tests/dielsalder/dielsalder
verifying output ... OK
OK
The intermediate energy values for the numerical gradient
test may cause some differences.
Please check the final gradient values for correctness.
Running tests/grad_ozone/grad_ozone
verifying output ... OK
OK
Running tests/dft_ozone/dft_ozone
verifying output ... failed #0.0001 difference in gradient
Failed
Running tests/hess_c6h6/hess_c6h6
verifying output ... OK
OK
Running tests/hess_nh3_ub3lyp/hess_nh3_ub3lyp
verifying output ... failed #0.00006 kcal/mol difference in zero-point energy, slightly different numbers for non-projected frequencies
Failed
Running tests/intchk/intchk
verifying output ... OK
OK
The intermediate values for this test may cause some differences.
Please check the final values for the last optimized structure.
Running tests/sadsmall/sadsmall
verifying output ... failed #coordinates mirrored, results identical
Failed
Running tests/sadbig/sadbig
verifying output ... failed #0.0003 a.u. difference in nuclear repulsion energy, small difference in coordinates (fourth digit)
Failed
Running tests/br2_dk/br2_dk
verifying output ... OK
OK
Running tests/uo2_sodft/uo2_sodft
verifying output ... OK
OK
Running tests/uo2_sodft_grad/uo2_sodft_grad
verifying output ... OK
OK
Running tests/si2cl6_gc/si2cl6_gc
verifying output ... OK
OK
Running tests/pspw/pspw
verifying output ... OK
OK
Running tests/pspw_SiC/pspw_SiC
verifying output ... OK
OK
Running tests/pspw_md/pspw_md
verifying output ... OK
OK
Running tests/paw/paw
verifying output ... failed #0.005 difference in total paw energy
Failed
Running tests/pspw_polarizability/pspw_polarizability
verifying output ... OK
OK
Running tests/pspw_stress/pspw_stress
verifying output ... OK
OK
Running tests/band/band
verifying output ... OK
OK
Running tests/tddft_h2o/tddft_h2o
verifying output ... failed #0.0001 difference in excitation energy
Failed
Running tests/tddft_h2o_uhf/tddft_h2o_uhf
verifying output ... failed #0.0001 difference in excitation energy
Failed
Running tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20
NWChem execution failed #"tddft_diagon: negative excitation energy 0"
Failed
Running tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20
NWChem execution failed #"tddft_diagon: negative excitation energy 0"
Failed
Running tests/tddft_n2+/tddft_n2+
verifying output ... OK
OK
Running tests/tddft_ac_co/tddft_ac_co
verifying output ... OK
OK
Running tests/tce_h2o/tce_h2o
verifying output ... OK
OK
Running tests/tce_h2o_dipole/tce_h2o_dipole
NWChem execution failed #"BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES"
Failed
Running tests/tce_h2o_eomcc/tce_h2o_eomcc
NWChem execution failed #"BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES"
Failed
Running tests/tce_uhf_uccsd/tce_uhf_uccsd
verifying output ... OK
OK
Running tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf
verifying output ... failed #same numbers, different order
Failed
Running tests/tce_cr_eom_t_ozone/tce_cr_eom_t_ozone
NWChem execution failed #"createfile: failed ga_create size= 53514432"
Failed
Running tests/tce_active_ccsdt/tce_active_ccsdt
verifying output ... OK
OK
Running tests/tce_lr_ccsd_t/tce_lr_ccsd_t
verifying output ... OK
OK
Running tests/tce_lr_ccsd_tq/tce_lr_ccsd_tq
verifying output ... OK
OK
Running tests/tce_ozone_2eorb/tce_ozone_2eorb
verifying output ... OK
OK
Running tests/tce_polar_ccsd_small/tce_polar_ccsd_small
verifying output ... OK
OK
Running tests/tce_eomsd_eomsol1/tce_eomsd_eomsol1
NWChem execution failed #"createfile: failed ga_create size= 3122005"
Failed
Running tests/tce_eomsd_eomsol2/tce_eomsd_eomsol2
verifying output ... OK
OK
Running tests/tce_uracil_creomact/tce_uracil_creomact
verifying output ... OK
OK
Running tests/oniom1/oniom1
verifying output ... OK
OK
Running tests/c60_ecp/c60_ecp
verifying output ... OK
OK
Running tests/h2o_vscf/h2o_vscf
verifying output ... OK
OK
Running tests/hi_zora_sf/hi_zora_sf
verifying output ... OK
OK
Running tests/xe_zora_sf/xe_zora_sf
verifying output ... OK
OK
Running tests/o2_zora_so/o2_zora_so
verifying output ... failed #0.0002 difference in nuclear repulsion energy, 0.0001 in gradients, up to 7 in non-projected frequencies
Failed
Running tests/hi_zora_so/hi_zora_so
verifying output ... OK
OK
Running tests/asa_qmmm
failed: cannot access tests/asa_qmmm.nw #file not there
Failed
Running tests/qmmm_grad0/qmmm_grad0
verifying output ... OK
OK
Running tests/lys_qmmm/lys_qmmm
verifying output ... failed #0.01 difference in effective nuclear repulsion energy, 0.0001 in dft energy, some in coordinates as well
Failed
Running tests/ethane_qmmm/ethane_qmmm
verifying output ... failed #slight differences in coordinates and gradients (0.0001)
Failed
Running tests/qmmm_opt0/qmmm_opt0
verifying output ... failed #0.003 difference in dft energy, 0.06 in nuclear repulsion energy and differences in coordinates
Failed
qmmm frequency test may fail
Running tests/qmmm_freq/qmmm_freq
verifying output ... failed #0.0001 kcal/mol diference in zero point energy
Failed
Running tests/prop_ch3f/prop_ch3f
verifying output ... failed #swapped signs, results identical
Failed
Running tests/prop_uhf_ch3f/prop_uhf_ch3f
verifying output ... OK
OK
Running tests/ch3f_rot/ch3f_rot
verifying output ... OK
OK
Running tests/ch3f_unrot/ch3f_unrot
verifying output ... OK
OK
Running tests/ch3f_trans/ch3f_trans
verifying output ... OK
OK
Running tests/ch3f_trans_cosmo/ch3f_trans_cosmo
verifying output ... OK
OK
Running tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr
verifying output ... OK
OK
Running tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo
verifying output ... OK
OK
Running tests/ch3f-lc-wpbe/ch3f-lc-wpbe
verifying output ... failed #up to 0.004 difference in anisotropy
Failed
Running tests/ch3f-lc-wpbeh/ch3f-lc-wpbeh
verifying output ... failed #up to 0.004 difference in anisotropy
Failed
Running tests/ch3f_zora_shielding/ch3f_zora_shielding
verifying output ... OK
OK
Running tests/ch2_props4_bp/ch2_props4_bp
verifying output ... OK
OK
Running tests/ch3radical_rot/ch3radical_rot
verifying output ... OK
OK
Running tests/ch3radical_unrot/ch3radical_unrot
verifying output ... OK
OK
Running tests/cho_bp_props/cho_bp_props
verifying output ... OK
OK
Running tests/prop_cg_nh3_b3lyp/prop_cg_nh3_b3lyp
NWChem execution failed #"task hessian incompatible with cgmin 0"
Failed
Running tests/acr-camb3lyp-cdfit/acr-camb3lyp-cdfit
verifying output ... failed #0.00007 difference in excitation energy
Failed
Running tests/acr-camb3lyp-direct/acr-camb3lyp-direct
verifying output ... failed #0.00006 difference in excitation energy
Failed
Running tests/acr_lcblyp/acr_lcblyp
verifying output ... OK
OK
Running tests/h2_bnl/h2_bnl
verifying output ... OK
OK
Running tests/h2o_bnl/h2o_bnl
verifying output ... OK
OK
Running tests/h2o-camb3lyp-pol-cdfit/h2o-camb3lyp-pol-cdfit
verifying output ... OK
OK
Running tests/h2o-camb3lyp-pol/h2o-camb3lyp-pol
verifying output ... OK
OK
Running tests/h2o-cambeckehh/h2o-cambeckehh
verifying output ... OK
OK
Running tests/h2o-campbe0/h2o-campbe0
verifying output ... OK
OK
Running tests/h2o-lcpbe/h2o-lcpbe
verifying output ... OK
OK
Running tests/o2_bnl/o2_bnl
verifying output ... failed #0.0001 difference in effective nuclear repulsion energy, also one cyle more used
Failed
Running tests/o2_hfattn/o2_hfattn
verifying output ... OK
OK
Running tests/h2o-hse/h2o-hse
verifying output ... OK
OK
Running tests/m11_ch3/m11_ch3
verifying output ... OK
OK
Running tests/m11_h2o/m11_h2o
verifying output ... OK
OK
Running tests/m11-l_ch3/m11-l_ch3
verifying output ... OK
OK
Running tests/m11-l_h2o/m11-l_h2o
verifying output ... OK
OK
Running tests/m08hx_ch3/m08hx_ch3
verifying output ... OK
OK
Running tests/m08hx_h2o/m08hx_h2o
verifying output ... OK
OK
Running tests/m08so_ch3/m08so_ch3
verifying output ... OK
OK
Running tests/m08so_h2o/m08so_h2o
verifying output ... OK
OK
Running tests/ch3_m06-hf/ch3_m06-hf
verifying output ... OK
OK
Running tests/cnh5_m06-2x/cnh5_m06-2x
verifying output ... OK
OK
Running tests/cu2_m06-l/cu2_m06-l
verifying output ... OK
OK
Running tests/dft_ch3ochch32/dft_ch3ochch32
verifying output ... OK
OK
Running tests/fh_m06/fh_m06
failed: cannot access tests/fh_m06/fh_m06.nw #file not there
Failed
Running tests/dft_m05nh2ch3/dft_m05nh2ch3
verifying output ... OK
OK
Running tests/disp_dimer_ch4/disp_dimer_ch4
verifying output ... failed #0.0002 difference in effective nuclear repulsion energy
Failed
Running tests/disp_dimer_ch4_cgmin/disp_dimer_ch4_cgmin
verifying output ... failed #0.0002 difference in dft energy, 0.05 in nuclear repulsion energy, gradients and coordinates differ as well
Failed
Running tests/h2o-b3lyp-disp/h2o-b3lyp-disp
verifying output ... OK
OK
Running tests/Ne_scf-mp2_cc-vqz/Ne_scf-mp2_cc-vqz
verifying output ... OK
OK
Running tests/Ne_b2plyp_cc-vqz/Ne_b2plyp_cc-vqz
verifying output ... OK
OK
Running tests/He_scf-mp2_cc-vqz/He_scf-mp2_cc-vqz
verifying output ... OK
OK
Running tests/He_b2plyp_cc-vqz/He_b2plyp_cc-vqz
verifying output ... OK
OK
Running tests/Ar_scf-mp2_cc-vqz/Ar_scf-mp2_cc-vqz
verifying output ... OK
OK
Running tests/Ar_b2plyp_cc-vqz/Ar_b2plyp_cc-vqz
verifying output ... OK
OK
Running tests/dmo_tddft_cd/dmo_tddft_cd
verifying output ... OK
OK
Running tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity
verifying output ... OK
OK
Running tests/ptatom/ptatom
verifying output ... OK
OK
Running tests/h2o-ssb-d/h2o-ssb-d
verifying output ... OK
OK
Running tests/h2o-ssb-d-opt/h2o-ssb-d-opt
verifying output ... OK
OK
Running tests/h2o-noscf/h2o-noscf
verifying output ... OK
OK
Running tests/h2o-response/h2o-response
verifying output ... failed #"dft_CPHF2_read: failed to open./h2o-response.aoresp_fiao_f0"
Failed
Running tests/mep-test/mep-test
verifying output ... failed #0.00001 difference in dft energy, 0.002 in nuclear repulsion energy, some in coordinates
Failed
Running tests/ch2_props4_bp/ch2_props4_bp
verifying output ... OK
OK
Running tests/pkzb/pkzb
verifying output ... OK
OK
Running tests/k6h2o/k6h2o
NWChem execution failed #"0: pre_mkfrg failed 9999"
Failed
Running tests/mcscf_ch2/mcscf_ch2
verifying output ... OK
Running tests/mcscf_ozone/mcscf_ozone
verifying output ... OK
OK
Running tests/sif_sodft/sif_sodft
verifying output ... failed #0.00006 difference in dft energy
Failed
Running tests/h2o_raman_3/h2o_raman_3
verifying output ... failed #0.0005 difference in nuclear repulsion energy, slight difference in coordinates and gradients, extra output
Failed
Running tests/h2o_raman_4/h2o_raman_4
verifying output ... failed #0.0007 difference in nuclear repulsion energy, slight differences in coordiantes and gradients, extra output
Failed
Running tests/tropt-ch3nh2/tropt-ch3nh2
verifying output ... failed #0.0001 difference in coordinates, slight differences in frequencies, 0.0001 kcal.mol in zero-point energy
Failed
Running tests/h3tr1/h3tr1
verifying output ... OK
Running tests/h3_dirdyvtst/h3_dirdyvtst
verifying output ... failed #almost the same
Failed
Running tests/geom_load_xyz/geom_load_xyz
verifying output ... failed #0.0001 difference in gradients
Failed
Running tests/dft_sicperth2o/dft_sicperth2o
verifying output ... OK
OK
Running tests/h2o_hcons/h2o_hcons
verifying output ... failed #differences in intermediate energy values and slight differences in final coordinates
Failed
Running tests/etf_hcons/etf_hcons
verifying output ... failed #0.001 difference in nuclear repulsion energy
Failed
Running tests/h2o2-prop-notrans/h2o2-prop-notrans
verifying output ... OK
OK
Running tests/cnh5_m06-2x/cnh5_m06-2x
verifying output ... OK
OK
Running tests/bq_nio/bq_nio
verifying output ... OK
OK
Running tests/hess_ch4/hess_ch4
verifying output ... OK
OK
Running tests/h2o_frozemb/h2o_frozemb
verifying output ... OK
OK
Running tests/cho_bp_props/cho_bp_props
verifying output ... OK
OK
Running tests/cho_bp_zora_finite/cho_bp_zora_finite
verifying output ... OK
OK
Running tests/h2o-ssb-d-b3lyp/h2o-ssb-d-b3lyp
verifying output ... OK
OK
Running tests/cu2_m06-l/cu2_m06-l
verifying output ... OK
OK
Running tests/ch3_m06-hf/ch3_m06-hf
verifying output ... OK
OK
Running tests/dntmc_h2o_nh3/dntmc_h2o_nh3
NWChem execution failed #"0:ga_pgroup_destroy_:Attempt to destroy process group with attached GAs:Received an Error in Communication"
Failed
Running tests/5h2o_core/5h2o_core
verifying output ... OK
OK
Running tests/h2o_core/h2o_core
verifying output ... OK
OK
Running tests/co_core/co_core
verifying output ... OK
OK
Running tests/talc/talc
verifying output ... failed #final value identical
Failed
Running tests/carbon_fon/carbon_fon
verifying output ... OK
OK
Running tests/ch5n_nbo/ch5n_nbo
verifying output ... OK
OK
Running tests/tpss/tpss
verifying output ... OK
Running tests/tpssh/tpssh
verifying output ... OK
OK
Running tests/neb-fch3cl/neb-fch3cl
verifying output ... failed #0.00003 difference in scf energy, slightly different coordinates
Running tests/neb-isobutene/neb-isobutene
verifying output ... failed #differences in intermediate structures?
Failed
Running tests/nwxc_pspw_1he/nwxc_pspw_1he
verifying output ... failed #0.005 difference in pspw energy
Running tests/nwxc_pspw_3he/nwxc_pspw_3he
#hangs
Hangs at nwxc_pspw_3he, so last tests not done. Will try at later stage.
Although there are quite some differences, I guess most of them are not a problem.
Comments welcome.
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