From 3b3e0c26ff3378054ac945b353cc84b36847b511 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 23 Jun 2023 18:10:40 -0700 Subject: [PATCH 1/9] pass only stdout to nwparse --- QA/runtests.mpi.unix | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix index e664f3f69c..442ee3e75b 100755 --- a/QA/runtests.mpi.unix +++ b/QA/runtests.mpi.unix @@ -225,6 +225,7 @@ do echo " copying input and verified output files" OUTPUTFILE=${STUB}.out + ERRORFILE=${STUB}.err INPUTFILE=${STUB}.nw # @@ -354,7 +355,7 @@ sync if [ $NPROC -gt 0 ]; then if [ $NONSTD_MPI -ne 0 ]; then if [ -z $USE_SLEEPLOOP ]; then - ${MPIRUN} ${NWCHEM} ${INPUTFILE} >& ${OUTPUTFILE} + ${MPIRUN} ${NWCHEM} ${INPUTFILE} 2> ${ERRORFILE} 1> ${OUTPUTFILE} else ${NWCHEM_TOP}/QA/sleep_loopqa.sh $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE $OUTPUTFILE fi @@ -465,6 +466,7 @@ sync fi diff -w ${STUB}.ok.out.nwparse ${STUB}.out.nwparse >& /dev/null + cat ${ERRORFILE} diff1status=$? cat ${ERRORFILE} # From be5bc69a8880f7643b420306c71fb5813a3cf6f8 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 23 Jun 2023 19:02:33 -0700 Subject: [PATCH 2/9] redirect stderr --- QA/runtests.mpi.unix | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix index 442ee3e75b..975f32e309 100755 --- a/QA/runtests.mpi.unix +++ b/QA/runtests.mpi.unix @@ -357,15 +357,15 @@ sync if [ -z $USE_SLEEPLOOP ]; then ${MPIRUN} ${NWCHEM} ${INPUTFILE} 2> ${ERRORFILE} 1> ${OUTPUTFILE} else - ${NWCHEM_TOP}/QA/sleep_loopqa.sh $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE $OUTPUTFILE + ${NWCHEM_TOP}/QA/sleep_loopqa.sh $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE fi runstatus=$? else - $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE >& $OUTPUTFILE + $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE runstatus=$? fi else - $NWCHEM $INPUTFILE >& $OUTPUTFILE + $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE runstatus=$? fi [ -f $OUTPUTFILE ] && cp $OUTPUTFILE $TESTOUTPUTS/$OUTPUTFILE From f8b319e7c1af226a65038452a1f64ce65add763f Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 23 Jun 2023 19:34:08 -0700 Subject: [PATCH 3/9] used stderr everywhere --- QA/runtests.mpi.unix | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix index 975f32e309..c692631bbc 100755 --- a/QA/runtests.mpi.unix +++ b/QA/runtests.mpi.unix @@ -394,19 +394,19 @@ sync # know what we are doing (i.e. above this script) and simply use that # verbatim. Set MPIRUN_PATH for this purpose, its value is transfered # to MPIRUN at some point in this script. - $MPIRUN $NWCHEM $INPUTFILE >& $TESTOUTPUTS/$OUTPUTFILE + $MPIRUN $NWCHEM $INPUTFILE 2> $TESTOUTPUTS/$ERRORFILE 1> $TESTOUTPUTS/$OUTPUTFILE runstatus=$? else # In the case of standard MPI we construct the appropriate command here. if [ -z $USE_SLEEPLOOP ]; then - $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE >& ${TESTOUTPUTS}/${OUTPUTFILE} + $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> ${TESTOUTPUTS}/${ERRORFILE} 1> ${TESTOUTPUTS}/${OUTPUTFILE} else - ${NWCHEM_TOP}/QA/sleep_loopqa.sh $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE $OUTPUTFILE + ${NWCHEM_TOP}/QA/sleep_loopqa.sh $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE fi runstatus=$? fi else - $NWCHEM $INPUTFILE >& $TESTOUTPUTS/$OUTPUTFILE + $NWCHEM $INPUTFILE 2> $TESTOUTPUTS/$ERRORFILE 1> $TESTOUTPUTS/$OUTPUTFILE runstatus=$? fi # From 6c4eb187c5c5326d53d44fbd732f662370e437c3 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 18 Jul 2023 15:35:01 -0700 Subject: [PATCH 4/9] cat stderr --- QA/runtests.mpi.unix | 1 + 1 file changed, 1 insertion(+) diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix index c692631bbc..67b15bd732 100755 --- a/QA/runtests.mpi.unix +++ b/QA/runtests.mpi.unix @@ -416,6 +416,7 @@ sync echo " NWChem execution failed" let "overall_status+=1" tail -50 $TESTOUTPUTS/$OUTPUTFILE + cat $ERRORFILE continue fi time=(60 "$x") From 95a3f7c7b2a369be927cdc2974a7e10b8e85d194 Mon Sep 17 00:00:00 2001 From: "Apra, Edoardo" Date: Tue, 18 Jul 2023 18:52:02 -0700 Subject: [PATCH 5/9] fix cat stderr [ci skip] --- QA/runtests.mpi.unix | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix index 67b15bd732..eab045001f 100755 --- a/QA/runtests.mpi.unix +++ b/QA/runtests.mpi.unix @@ -416,7 +416,7 @@ sync echo " NWChem execution failed" let "overall_status+=1" tail -50 $TESTOUTPUTS/$OUTPUTFILE - cat $ERRORFILE + cat $TESTOUTPUTS/$ERRORFILE continue fi time=(60 "$x") From 57bda008447fa586a9de649e2b482c02ea61e385 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 28 Jun 2023 17:26:26 -0700 Subject: [PATCH 6/9] elpa QA test --- QA/doqmtests.mpi | 4 + QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw | 61 ++ QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.out | 599 +++++++++++++++++++ travis/run_qas.sh | 3 + 4 files changed, 667 insertions(+) create mode 100644 QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw create mode 100644 QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 5fa240e9c8..3e7b8b72e7 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -591,6 +591,10 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np bare_ecps let "myexit+=$?" +if [[ ! -z "${BUILD_ELPA}" ]]; then +./runtests.mpi.unix procs $np siosi3_elpa +let "myexit+=$?" +fi #--- if we only want quick tests get out now! if [[ "$what" == "fast" ]]; then echo diff --git a/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw b/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw new file mode 100644 index 0000000000..e7a771a33d --- /dev/null +++ b/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw @@ -0,0 +1,61 @@ +echo + +start + +geometry units au noautoz noautosym noprint +O 0.000000 0.000000 0.000000 +Si 3.014576 0.000000 0.000000 +Si -2.508676 -1.669137 0.090355 +O 3.981166 -1.323122 -2.508935 +O 3.870273 2.910825 0.000000 +O 4.041116 -1.465033 2.376888 +O -2.655663 -3.328781 -2.400368 +O -2.480544 -3.435889 2.483573 +O -4.832471 0.280842 0.142363 +Si 5.637169 -3.319181 -4.029830 +Si 5.930953 4.953101 0.791790 +Si 5.468246 -2.250324 4.885188 +Si -7.654391 0.847590 1.014023 +Si -3.158194 -4.857247 5.026302 +Si -2.974151 -5.921535 -3.888964 +H 5.270061 -6.079998 -2.949279 +H 8.494671 -2.562004 -3.822741 +H 4.688562 -3.250915 -6.887353 +H 4.114112 -1.013523 7.254688 +H 5.390639 -5.229699 5.239395 +H 8.311107 -1.375146 4.719652 +H 5.236878 7.507709 -0.616368 +H 5.938739 5.355645 3.732678 +H 8.621652 4.058320 -0.087848 +H -1.107625 -8.007345 -2.844945 +H -5.765149 -6.871347 -3.589463 +H -2.308182 -5.365343 -6.772894 +H -2.645080 -3.056162 7.365261 +H -1.433339 -7.291917 5.351028 +H -6.013502 -5.704069 4.953988 +H -8.533456 3.346292 -0.391100 +H -7.795607 1.205101 3.957357 +H -9.424475 -1.395251 0.207369 +end + +basis "ao basis" spherical +* library "DZVP2 (DFT Orbital)" +end + +basis "cd basis" spherical +* library "DGauss A2 DFT Coulomb Fitting" +end + +dft +noio +noprint "final vectors analysis" multipole +tolerances acccoul 10 +convergence damp 70 ncydp 2 +end +set tolguess 1d-5 + +set dft:scaladiag e + +task dft + + diff --git a/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.out b/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.out new file mode 100644 index 0000000000..1b80d40c0a --- /dev/null +++ b/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.out @@ -0,0 +1,599 @@ + argument 1 = /Users/edo/nwchem/nwchem-june21/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw + + + +============================== echo of input deck ============================== +echo + +start + +geometry units au noautoz noautosym noprint +O 0.000000 0.000000 0.000000 +Si 3.014576 0.000000 0.000000 +Si -2.508676 -1.669137 0.090355 +O 3.981166 -1.323122 -2.508935 +O 3.870273 2.910825 0.000000 +O 4.041116 -1.465033 2.376888 +O -2.655663 -3.328781 -2.400368 +O -2.480544 -3.435889 2.483573 +O -4.832471 0.280842 0.142363 +Si 5.637169 -3.319181 -4.029830 +Si 5.930953 4.953101 0.791790 +Si 5.468246 -2.250324 4.885188 +Si -7.654391 0.847590 1.014023 +Si -3.158194 -4.857247 5.026302 +Si -2.974151 -5.921535 -3.888964 +H 5.270061 -6.079998 -2.949279 +H 8.494671 -2.562004 -3.822741 +H 4.688562 -3.250915 -6.887353 +H 4.114112 -1.013523 7.254688 +H 5.390639 -5.229699 5.239395 +H 8.311107 -1.375146 4.719652 +H 5.236878 7.507709 -0.616368 +H 5.938739 5.355645 3.732678 +H 8.621652 4.058320 -0.087848 +H -1.107625 -8.007345 -2.844945 +H -5.765149 -6.871347 -3.589463 +H -2.308182 -5.365343 -6.772894 +H -2.645080 -3.056162 7.365261 +H -1.433339 -7.291917 5.351028 +H -6.013502 -5.704069 4.953988 +H -8.533456 3.346292 -0.391100 +H -7.795607 1.205101 3.957357 +H -9.424475 -1.395251 0.207369 +end + +basis "ao basis" spherical +* library "DZVP2 (DFT Orbital)" +end + +basis "cd basis" spherical +* library "DGauss A2 DFT Coulomb Fitting" +end + +dft +noio +noprint "final vectors analysis" multipole +tolerances acccoul 10 +convergence damp 70 ncydp 2 +end +set tolguess 1d-5 + +set dft:scaladiag e + +task dft + + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = WD86392 + program = /Users/edo/nwchem/nwchem-june21/bin/MACX64/nwchem + date = Wed Jun 28 17:21:56 2023 + + compiled = Wed_Jun_28_16:58:59_2023 + source = /Users/edo/nwchem/nwchem-june21 + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-523-g5d0ab8d56c + ga revision = 5.8.0 + use scalapack = T + input = /Users/edo/nwchem/nwchem-june21/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw + prefix = dft_siosi3_elpa. + data base = ./dft_siosi3_elpa.db + status = startup + nproc = 3 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * DZVP2 (DFT Orbital) on all atoms + + + + + Summary of "cd basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * DGauss A2 DFT Coulomb Fitting on all atoms + + + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.08144020E+04 0.000781 + 1 S 1.62375320E+03 0.006010 + 1 S 3.70182740E+02 0.030522 + 1 S 1.04974750E+02 0.114009 + 1 S 3.39844220E+01 0.301957 + 1 S 1.19843120E+01 0.457111 + 1 S 4.38597040E+00 0.243248 + + 2 S 1.06300340E+01 -0.078765 + 2 S 9.39852600E-01 0.570630 + + 3 S 2.76621300E-01 1.000000 + + 4 P 6.15442180E+01 0.006624 + 4 P 1.42761940E+01 0.046464 + 4 P 4.33176790E+00 0.174423 + 4 P 1.47660430E+00 0.366612 + 4 P 4.95985700E-01 0.436936 + + 5 P 1.54483600E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + Si (Silicon) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 4.23939270E+04 -0.000590 + 1 S 6.26411290E+03 -0.004648 + 1 S 1.40785520E+03 -0.024247 + 1 S 3.92203960E+02 -0.095679 + 1 S 1.24626880E+02 -0.274817 + 1 S 4.33672480E+01 -0.464024 + 1 S 1.57102370E+01 -0.284712 + + 2 S 3.52235690E+01 0.090085 + 2 S 3.55172360E+00 -0.576453 + 2 S 1.25288180E+00 -0.500297 + + 3 S 1.94520470E+00 -0.150764 + 3 S 2.36854700E-01 0.674633 + + 4 S 8.59243000E-02 1.000000 + + 5 P 3.68521470E+02 0.003145 + 5 P 8.36558130E+01 0.026245 + 5 P 2.56576850E+01 0.119628 + 5 P 8.99255640E+00 0.320971 + 5 P 3.24806860E+00 0.475024 + 5 P 1.13807290E+00 0.277407 + + 6 P 5.28409400E-01 0.229109 + 6 P 1.83133700E-01 0.548326 + + 7 P 6.25550000E-02 1.000000 + + 8 D 4.50000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.09991780E+01 0.009661 + 1 S 7.48321810E+00 0.073729 + 1 S 1.77746760E+00 0.295858 + 1 S 5.19329500E-01 0.715905 + + 2 S 1.54110000E-01 1.000000 + + 3 P 7.50000000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O DZVP2 (DFT Orbital) 6 14 3s2p1d + Si DZVP2 (DFT Orbital) 8 18 4s3p1d + H DZVP2 (DFT Orbital) 3 5 2s1p + + + Basis "cd basis" -> "cd basis" (spherical) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.56600000E+03 1.000000 + + 2 S 5.70000000E+02 1.000000 + + 3 S 1.63000000E+02 1.000000 + + 4 S 4.65000000E+01 1.000000 + + 5 S 1.70000000E+01 1.000000 + + 6 P 1.70000000E+01 1.000000 + + 7 S 3.80000000E+00 1.000000 + + 8 P 3.80000000E+00 1.000000 + + 9 S 1.08000000E+00 1.000000 + + 10 P 1.08000000E+00 1.000000 + + 11 S 3.10000000E-01 1.000000 + + 12 P 3.10000000E-01 1.000000 + + 13 D 1.70000000E+01 1.000000 + + 14 D 3.80000000E+00 1.000000 + + 15 D 1.08000000E+00 1.000000 + + 16 D 3.10000000E-01 1.000000 + + Si (Silicon) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 9.83000000E+03 1.000000 + + 2 S 1.96600000E+03 1.000000 + + 3 S 4.92000000E+02 1.000000 + + 4 S 1.23000000E+02 1.000000 + + 5 S 3.07200000E+01 1.000000 + + 6 S 9.60000000E+00 1.000000 + + 7 P 9.60000000E+00 1.000000 + + 8 S 1.92000000E+00 1.000000 + + 9 P 1.92000000E+00 1.000000 + + 10 S 4.80000000E-01 1.000000 + + 11 P 4.80000000E-01 1.000000 + + 12 S 1.20000000E-01 1.000000 + + 13 P 1.20000000E-01 1.000000 + + 14 D 9.60000000E+00 1.000000 + + 15 D 1.92000000E+00 1.000000 + + 16 D 4.80000000E-01 1.000000 + + 17 D 1.20000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 4.50000000E+01 1.000000 + + 2 S 7.50000000E+00 1.000000 + + 3 S 3.00000000E-01 1.000000 + + 4 S 1.50000000E+00 1.000000 + + 5 P 1.50000000E+00 1.000000 + + 6 D 1.50000000E+00 1.000000 + + + + Summary of "cd basis" -> "cd basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O DGauss A2 DFT Coulomb Fitting 16 40 8s4p4d + Si DGauss A2 DFT Coulomb Fitting 17 41 9s4p4d + H DGauss A2 DFT Coulomb Fitting 6 12 4s1p1d + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O DZVP2 (DFT Orbital) 6 14 3s2p1d + Si DZVP2 (DFT Orbital) 8 18 4s3p1d + H DZVP2 (DFT Orbital) 3 5 2s1p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 33 + No. of electrons : 186 + Alpha electrons : 93 + Beta electrons : 93 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 332 + number of shells: 160 + A Charge density fitting basis will be used. + CD basis - number of functions: 824 + number of shells: 356 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 16.0 434 + Si 1.10 88 19.0 590 + H 0.35 45 20.0 434 + Grid pruning is: on + Number of quadrature shells: 1857 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2842.83756834 + + Non-variational initial energy + ------------------------------ + + Total energy = -2848.848664 + 1-e energy = -8549.719214 + 2-e energy = 3387.628173 + HOMO = -0.372773 + LUMO = -0.025221 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./dft_siosi3_elpa.movecs + Time after variat. SCF: 2.4 + + 3 Center 2 Electron Integral Information + ---------------------------------------- + Maximum number of 3-center 2e- integrals is: 90824576. + This is reduced with Schwarz screening to: 36754520. + Incore requires a per proc buffer size of: 11179209. + Minimum dble words available (all nodes) is: 52399532 + This is reduced (for later use) to: 51586115 + proc 0 Suggested buffer size is: 11179209 + Max Suggested buffer size is: 11453601 + no. integral batches is: 1000 + + 11.179 MW buffer allocated for incore 3-center + 2e- integral storage on stack. + Time prior to 1st pass: 3.7 + + Grid_pts file = ./dft_siosi3_elpa.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 132 Max. recs in file = 499411 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 24.56 24564924 + Stack Space remaining (MW): 15.03 15031036 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls=0.0,diis 1 -2840.8642424415 -5.15D+03 1.06D-02 4.45D+00 6.6 + d=70,ls=0.0,diis 2 -2840.9887143952 -1.24D-01 3.93D-03 9.11D-01 8.3 + d= 0,ls=0.0,diis 3 -2841.0614615666 -7.27D-02 2.20D-03 4.96D-01 10.1 + d= 0,ls=0.0,diis 4 -2841.2430102483 -1.82D-01 6.57D-04 6.13D-02 11.7 + d= 0,ls=0.0,diis 5 -2841.2505136462 -7.50D-03 1.89D-04 9.04D-03 13.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -2841.2514250162 -9.11D-04 3.93D-05 3.23D-04 15.5 + d= 0,ls=0.0,diis 7 -2841.2514618562 -3.68D-05 2.47D-05 1.62D-05 17.7 + d= 0,ls=0.0,diis 8 -2841.2514562228 5.63D-06 1.54D-05 7.18D-05 19.9 + d= 0,ls=0.0,diis 9 -2841.2514637298 -7.51D-06 2.34D-06 6.55D-07 22.2 + d= 0,ls=0.0,diis 10 -2841.2514638222 -9.24D-08 4.30D-07 3.59D-08 24.4 + + + Total DFT energy = -2841.251463822197 + One electron energy = -8562.133233988061 + Coulomb energy = 3628.682421939473 + Exchange-Corr. energy = -221.043028547007 + Nuclear repulsion energy = 2313.242376773399 + + Numeric. integr. density = 186.000135796820 + + Total iterative time = 20.8s + + + + center of mass + -------------- + x = -0.00952295 y = 0.03028985 z = -0.02257135 + + moments of inertia (a.u.) + ------------------ + 6246.693956998223 -1350.867456527316 178.358701865298 + -1350.867456527316 10287.349148271958 -337.687957306077 + 178.358701865298 -337.687957306077 10500.339172729240 + + Task times cpu: 24.5s wall: 24.5s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 26 55 + current total bytes 0 0 + maximum total bytes 13195640 109490280 + maximum total K-bytes 13196 109491 + maximum total M-bytes 14 110 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 24.5s wall: 24.5s diff --git a/travis/run_qas.sh b/travis/run_qas.sh index 0a85687239..f25eedf020 100755 --- a/travis/run_qas.sh +++ b/travis/run_qas.sh @@ -167,6 +167,9 @@ fi if [[ ! -z "$USE_LIBXC" ]] || [[ ! -z "$LIBXC_INCLUDE" ]]; then cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs libxc_he2+ fi + if [[ ! -z "$BUILD_ELPA" ]]; then + cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_siosi3_elpa + fi fi if [[ ! $(grep -i mp2_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/mp2_input/') ]]; then if [[ ! $(grep -i ccsd_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/ccsd_input/') ]]; then From 65f8edd5759e3656d355600eacd539e9cb2192fe Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 11 Jul 2023 15:09:21 -0700 Subject: [PATCH 7/9] test for element with z=118 --- QA/doqmtests.mpi | 2 ++ 1 file changed, 2 insertions(+) diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 3e7b8b72e7..15a2bd314c 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -625,6 +625,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np back_to_atguess let "myexit+=$?" +./runtests.mpi.unix procs $np dft_tennessine +let "myexit+=$?" # ./runtests.mpi.unix procs $np ccsdt_ompt_w3pvdz let "myexit+=$?" From ca201f91265282e53da90d638f8f5ba499890f36 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 12 Jul 2023 10:23:23 -0700 Subject: [PATCH 8/9] added check for superheavy elements --- QA/doqmtests.mpi | 11 +++++++++-- QA/qa_funcs.sh | 41 +++++++++++++++++++++++++++++++++++++++++ QA/runtests.mpi.unix | 34 ++++------------------------------ 3 files changed, 54 insertions(+), 32 deletions(-) create mode 100644 QA/qa_funcs.sh diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 15a2bd314c..16264b1963 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -625,8 +625,15 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np back_to_atguess let "myexit+=$?" -./runtests.mpi.unix procs $np dft_tennessine -let "myexit+=$?" +# superheavy elements check +source ./qa_funcs.sh +strings -a $(get_nwchem_executable) |grep Tennessine >& /dev/null +exit_code=$? +if [[ $exit_code == 0 ]]; then + echo NWChem code ready for superheavy elements + ./runtests.mpi.unix procs $np dft_tennessine + let "myexit+=$?" +fi # ./runtests.mpi.unix procs $np ccsdt_ompt_w3pvdz let "myexit+=$?" diff --git a/QA/qa_funcs.sh b/QA/qa_funcs.sh new file mode 100644 index 0000000000..3cd5c15483 --- /dev/null +++ b/QA/qa_funcs.sh @@ -0,0 +1,41 @@ +#!/usr/bin/env bash +get_nwchem_top(){ + if [[ -z "${NWCHEM_TOP}" ]]; then + DIRQA=`dirname "$0"` + MYPWD=`pwd` + NWCHEM_TOP=`echo ${MYPWD}/${DIRQA} | sed -e 's/\/QA.*//' ` + fi + echo $NWCHEM_TOP +} + +get_nwchem_target(){ + if [[ -z "${NWCHEM_TARGET}" ]]; then + UNAME_S=$(uname -s) + if [[ ${UNAME_S} == Linux ]]; then + NWCHEM_TARGET=LINUX64 + elif [[ ${UNAME_S} == Darwin ]]; then + NWCHEM_TARGET=MACX64 + else + echo + echo You must define NWCHEM_TARGET in your environment to be the name + echo of the machine you wish to build for ... for example + echo export NWCHEM_TARGET=SOLARIS + echo Known targets are SOLARIS, ... + echo See the INSTALL instructions for a complete list + echo ${UNAME_S} + exit 1 + fi + fi + echo $NWCHEM_TARGET +} +get_nwchem_executable(){ + NWCHEM_TOP=$(get_nwchem_top) + NWCHEM_TARGET=$(get_nwchem_target) + if [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-11) == 'singularity' ]] || [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-9) == 'apptainer' ]] || [[ -f $NWCHEM_EXECUTABLE ]]; then + NWCHEM=$NWCHEM_EXECUTABLE + else + NWCHEM=${NWCHEM_TOP}/bin/${NWCHEM_TARGET}/nwchem + fi + echo $NWCHEM +} + diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix index eab045001f..d0fccfd579 100755 --- a/QA/runtests.mpi.unix +++ b/QA/runtests.mpi.unix @@ -35,29 +35,11 @@ export HYDRA_DEBUG=0 if [[ -z "${USE_ASAN}" ]]; then export MALLOC_PERTURB_=$(($RANDOM % 255 + 1)) fi +source ./qa_funcs.sh +NWCHEM=$(get_nwchem_executable) +NWCHEM_TOP=$(get_nwchem_top) +NWCHEM_TARGET=$(get_nwchem_target) -if [[ -z "${NWCHEM_TARGET}" ]]; then - UNAME_S=$(uname -s) - if [[ ${UNAME_S} == Linux ]]; then - NWCHEM_TARGET=LINUX64 - elif [[ ${UNAME_S} == Darwin ]]; then - NWCHEM_TARGET=MACX64 - else - echo - echo You must define NWCHEM_TARGET in your environment to be the name - echo of the machine you wish to build for ... for example - echo export NWCHEM_TARGET=SOLARIS - echo Known targets are SOLARIS, ... - echo See the INSTALL instructions for a complete list - echo ${UNAME_S} - exit 1 - fi -fi -if [[ -z "${NWCHEM_TOP}" ]]; then - DIRQA=`dirname "$0"` - MYPWD=`pwd` - NWCHEM_TOP=`echo ${MYPWD}/${DIRQA} | sed -e 's/\/QA.*//' ` -fi if [[ ! -z "${BUILD_MPICH}" ]]; then export MPIRUN_PATH=$NWCHEM_TOP/src/libext/bin/mpiexec export LD_LIBRARY_PATH=$NWCHEM_TOP/src/libext/lib:$LD_LIBRARY_PATH @@ -74,8 +56,6 @@ else NONSTD_MPI=0 fi - NWCHEM_PROJ_PATH=${NWCHEM_TOP}/bin/${NWCHEM_TARGET} - if [[ $# -eq 0 ]] ; then goto USAGE fi @@ -102,12 +82,6 @@ done CURDIR=$(pwd) - # Figure out where the executable is. -if [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-11) == 'singularity' ]] || [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-9) == 'apptainer' ]] || [[ -f $NWCHEM_EXECUTABLE ]]; then - NWCHEM=$NWCHEM_EXECUTABLE -else - NWCHEM=${NWCHEM_PROJ_PATH}/nwchem -fi if [[ -x $"NWCHEM" ]]; then echo failed: cannot execute \"$NWCHEM\" From c0c6978c68ef4957fcb4bfaa572ff71eab080e1a Mon Sep 17 00:00:00 2001 From: edoapra Date: Mon, 2 Oct 2023 11:50:20 -0700 Subject: [PATCH 9/9] sync with master --- QA/runtests.mpi.unix | 1 - 1 file changed, 1 deletion(-) diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix index d0fccfd579..cbecbd4759 100755 --- a/QA/runtests.mpi.unix +++ b/QA/runtests.mpi.unix @@ -441,7 +441,6 @@ sync fi diff -w ${STUB}.ok.out.nwparse ${STUB}.out.nwparse >& /dev/null - cat ${ERRORFILE} diff1status=$? cat ${ERRORFILE} #