| 12:10:55 PM PDT - Tue, Aug 12th 2014 |
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Hi,
I recently compiled NWChem 6.3 on a AMD Opteron 6378 CPU cluster using the following compiling options:
setenv LARGE_FILES TRUE
setenv USE_NOFSCHECK TRUE
setenv TCGRSH /usr/bin/ssh
setenv NWCHEM_TOP /home/berraas/nwchem-6.3
setenv NWCHEM_TARGET LINUX64
setenv NWCHEM_MODULES all
setenv USE_MPI Y
setenv USE_MPIF y
setenv MPI_LOC /opt/openmpi
setenv MPI_LIB $MPI_LOC/lib
setenv MPI_INCLUDE $MPI_LOC/include
setenv LIBMPI "-lmpi_f90 -lmpi_f77 -lmpi -lrt -lnsl -lutil -ldl -lm -Wl,--export-dynamic -lrt -lnsl -lutil"
setenv MSG_COMMS MPI
setenv BLASOPT "-L/share/apps/atlas-3.10/lib -lf77blas -lcblas -latlas -llapack"
Once compilation ended successfully, I run the QA tests. I did try doqmtestsmpi and doqmtests. Most of the jobs were OK; however there are others that failed:
autosym
dft_s12gh
cosmo_trichloroethene
bsse_dft_trimer
cosmo_h3co
cosmo_h3co_gp
h2o_diag_to_cg_ub3lyp
oh2
dft_cr2
dft_x
dft_ozone
hess_nh3_ub3lyp
pspw
pspw_SiC
pspw_md
paw
pspw_polarizability
pspw_stress
band
tddft_h2o_mxvc20 (NWChem execution failed)
tddft_h2o_uhf_mxvc20 (NWChem execution failed)
hi_zora_sf
o2_zora_so
qmmm_grad0 (NWChem execution failed)
lys_qmmm (NWChem execution failed)
ethane_qmmm (NWChem execution failed)
qmmm_opt0
prop_ch3f
ch3f-lc-wpbe
ch3f-lc-wpbeh
ch3radical_rot
ch3radical_unrot
cho_bp_props
prop_cg_nh3_b3lyp (NWChem execution failed)
acr-camb3lyp-cdfit
acr-camb3lyp-direct
acr_lcblyp
o2_bnl
disp_dimer_ch4
disp_dimer_ch4_cgmin
mep-test
k6h2o (NWChem execution failed)
sif_sodft
h2o_raman_3
h2o_raman_4
tropt-ch3nh2
h3_dirdyvtst
h2o_hcons
etf_hcons
cho_bp_props
(still running)...
among the jobs that failed there are some whose execution never started. Most of them are failed because rounding errors. For instance:
1.- diff autosym.ok.out.nwparse autosym.out.nwparse gives
< Effective nuclear repulsion energy (a.u.) 4265.6221
---
> Effective nuclear repulsion energy (a.u.) 4265.6222
A closer look to autosym.out shows
Effective nuclear repulsion energy (a.u.) 4265.6222084805
while autosym.ok.out has
Effective nuclear repulsion energy (a.u.) 4265.6221237303
So what appears to be a mild rounding error in nwparse files is actually a noticeable difference of roughly 0.00008 a.u.
2.- diff cosmo_trichloroethene.ok.out.nwparse cosmo_trichloroethene.out.nwparse
19c19
< Effective nuclear repulsion energy (a.u.) 311.2037
---
> Effective nuclear repulsion energy (a.u.) 311.2042
29c29
< C 0.0000 -0.0002 0.0000
---
> C -0.0001 -0.0002 0.0000
35,36c35,36
< Effective nuclear repulsion energy (a.u.) 311.2037
< Total DFT energy = -1457.33971
---
> Effective nuclear repulsion energy (a.u.) 311.2042
> Total DFT energy = -1457.33915
so here the errors are one order of magnitude bigger than the previous case: ~0.00055
3.-diff bsse_dft_trimer.ok.out.nwparse bsse_dft_trimer.out.nwparse
23c23
< Frequency 162 229 354 486 616 718
---
> Frequency 162 229 354 486 616 717
25c25
< The Zero-Point Energy (Kcal/mol) = 15.79786
---
> The Zero-Point Energy (Kcal/mol) = 15.79677
27c27
< P.Frequency 162 230 354 485 616 717
---
> P.Frequency 162 229 354 485 616 717
Going through all the failed jobs, the difference are similar to these three examples. Should I be concerned about this?
thanks,
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