From 51c828b954ef92058a27c966ccc99aa08ad70d3c Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Fri, 5 Sep 2014 03:17:26 +0000 Subject: [PATCH] refresh with new 4index --- .../tce_hyperpolar_ccsd_big.nw | 4 +- .../tce_hyperpolar_ccsd_big.out | 1130 ++++++++++++----- 2 files changed, 845 insertions(+), 289 deletions(-) diff --git a/QA/tests/tce_hyperpolar_ccsd_big/tce_hyperpolar_ccsd_big.nw b/QA/tests/tce_hyperpolar_ccsd_big/tce_hyperpolar_ccsd_big.nw index 681626543e..52a9d980a7 100644 --- a/QA/tests/tce_hyperpolar_ccsd_big/tce_hyperpolar_ccsd_big.nw +++ b/QA/tests/tce_hyperpolar_ccsd_big/tce_hyperpolar_ccsd_big.nw @@ -5,7 +5,7 @@ start tce_hyperpolar_ccsd_big #permanent_dir /scratch1/scratchdirs/jhammond/permanent #scratch_dir /scratch1/scratchdirs/jhammond/scratch -memory stack 1500 mb heap 100 mb global 1500 mb +memory stack 1100 mb heap 100 mb global 1500 mb geometry units au # C2v B3LYP/cc-pVdz optimized geometry @@ -67,7 +67,7 @@ tce thresh 1.0e-7 io ga 2eorb - 2emet 13 + 2emet 15 #split 4 tilesize 30 attilesize 40 diff --git a/QA/tests/tce_hyperpolar_ccsd_big/tce_hyperpolar_ccsd_big.out b/QA/tests/tce_hyperpolar_ccsd_big/tce_hyperpolar_ccsd_big.out index ec46a2c648..3be6209c17 100644 --- a/QA/tests/tce_hyperpolar_ccsd_big/tce_hyperpolar_ccsd_big.out +++ b/QA/tests/tce_hyperpolar_ccsd_big/tce_hyperpolar_ccsd_big.out @@ -1,16 +1,16 @@ - argument 1 = pNA_ccsd-qr.nw + argument 1 = tce_hyperpolar_ccsd_big.nw ============================== echo of input deck ============================== echo -start pNA_ccsd-qr +start tce_hyperpolar_ccsd_big -permanent_dir /scratch1/scratchdirs/jhammond/permanent -scratch_dir /scratch1/scratchdirs/jhammond/scratch +#permanent_dir /scratch1/scratchdirs/jhammond/permanent +#scratch_dir /scratch1/scratchdirs/jhammond/scratch -memory stack 1500 mb heap 100 mb global 1500 mb +memory stack 1100 mb heap 100 mb global 1500 mb geometry units au # C2v B3LYP/cc-pVdz optimized geometry @@ -32,10 +32,6 @@ geometry units au H 0.00000000 1.62194876 7.47682769 end -basis "crap" cartesian noprint - * library 6-31G* -end - basis "dz" spherical noprint * library cc-pvdz end @@ -63,11 +59,6 @@ scf rhf thresh 1e-8 maxiter 1000 - #nr 0.1 - #level pcg 20 0.3 0.0 nr 0.2 0.005 0.0 - # restart the movecs if you like - #vectors input atomic output pNA_rhf_aug-cc-pvdz.movecs - #vectors input pNA_rhf_aug-cc-pvdz.movecs output pNA_rhf_aug-cc-pvdz.movecs print low semidirect memsize 100000000 filesize 0 end @@ -81,7 +72,7 @@ tce thresh 1.0e-7 io ga 2eorb - 2emet 13 + 2emet 15 #split 4 tilesize 30 attilesize 40 @@ -101,7 +92,7 @@ task tce energy - Northwest Computational Chemistry Package (NWChem) 6.3 + Northwest Computational Chemistry Package (NWChem) 6.5 ------------------------------------------------------ @@ -109,7 +100,7 @@ task tce energy Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2013 + Copyright (c) 1994-2014 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -134,18 +125,18 @@ task tce energy Job information --------------- - hostname = nid04380 - program = /project/projectdirs/m1907/bin/nwchem-trunk-tce60-intel14-armci3mpi620-mklpar - date = Thu Feb 6 09:31:53 2014 + hostname = g607 + program = /dtemp/scicons/bin/nwchem.sep04 + date = Thu Sep 4 18:28:44 2014 - compiled = Thu_Feb_06_06:39:40_2014 - source = /global/homes/j/jhammond/NWCHEM/trunk - nwchem branch = Development - nwchem revision = 25003 - ga revision = 10449 - input = pNA_ccsd-qr.nw - prefix = pNA_ccsd-qr. - data base = /scratch1/scratchdirs/jhammond/permanent/pNA_ccsd-qr.db + compiled = Thu_Sep_04_13:57:21_2014 + source = /home/scicons/cascade/apps/nwchem-6.5 + nwchem branch = 6.5 + nwchem revision = 26025 + ga revision = 10502 + input = tce_hyperpolar_ccsd_big.nw + prefix = tce_hyperpolar_ccsd_big. + data base = /scratch/tce_hyperpolar_ccsd_big.db status = startup nproc = 480 time left = -1s @@ -155,10 +146,10 @@ task tce energy Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes - stack = 196608001 doubles = 1500.0 Mbytes + heap = 13107200 doubles = 100.0 Mbytes + stack = 144179197 doubles = 1100.0 Mbytes global = 196608000 doubles = 1500.0 Mbytes (distinct from heap & stack) - total = 406323202 doubles = 3100.0 Mbytes + total = 353894397 doubles = 2700.0 Mbytes verify = yes hardfail = no @@ -166,21 +157,370 @@ task tce energy Directory information --------------------- - 0 permanent = /scratch1/scratchdirs/jhammond/permanent - 0 scratch = /scratch1/scratchdirs/jhammond/scratch + 0 permanent = /scratch + 0 scratch = /scratch + 0 ppn 4 + 0 offload_master + 1 offload_master + 3 offload_master + 2 offload_master +462: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +457: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +473: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +451: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +452: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +446: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +479: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +463: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +471: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +467: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +456: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +475: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +448: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +454: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +444: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +476: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +470: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +460: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +466: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +458: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +472: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +450: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +455: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +447: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +478: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +461: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +468: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +464: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +459: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +474: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +449: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +453: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +445: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +477: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +469: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +465: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +388: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +389: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +252: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +320: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +83: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +141: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +255: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +43: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +321: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +30: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +390: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +04: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +304: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +82: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +293: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +383: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +40: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +140: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +29: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +137: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +305: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +253: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +368: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +391: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +22: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +323: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +07: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +272: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +173: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +79: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +80: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +119: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +327: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +292: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +50: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +196: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +380: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +420: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +41: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +28: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +186: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +142: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +442: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +136: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +369: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +231: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +348: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +306: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +254: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +355: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +322: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +20: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +274: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +05: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +78: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +85: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +326: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +172: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +363: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +117: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +65: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +296: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +232: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +197: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +81: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +51: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +54: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +104: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +401: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +294: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +260: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +276: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +246: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +314: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +382: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +164: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +56: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +423: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +228: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +349: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +42: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +259: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +108: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +187: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +441: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +225: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +98: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +372: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +31: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +386: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +75: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +143: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +354: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +138: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +330: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +240: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +38: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +370: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +307: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +84: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +68: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +11: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +162: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +336: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +21: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +361: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +06: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +221: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +00: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +275: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +76: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 NWChem Input Module ------------------- +91: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +66: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +287: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +120: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +213: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +15: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +234: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +297: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +144: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +359: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +324: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +135: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +175: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +55: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +417: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +158: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +116: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +346: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +168: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +151: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +404: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +378: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +312: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +433: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +203: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +189: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +247: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +112: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +291: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +268: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +198: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +25: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +58: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +403: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +263: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +48: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +106: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +236: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +295: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +282: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +279: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +35: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +332: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +45: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +17: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +431: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +265: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +381: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +409: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +102: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +399: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +427: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +166: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +436: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +303: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +63: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +181: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +207: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +413: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +319: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +224: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +395: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +124: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +422: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +73: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +211: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +230: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +243: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +194: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +256: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +93: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +218: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +329: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +111: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +39: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +373: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +130: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +154: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +340: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +99: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +440: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +350: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +70: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +184: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +364: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +385: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +177: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +139: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +309: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +353: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +337: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +248: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +371: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +222: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +23: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +10: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +163: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +86: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +356: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +03: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +360: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +273: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +347: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +121: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +215: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +64: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +77: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +90: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +286: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +159: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +235: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +169: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +145: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +12: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +132: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +416: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +174: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +379: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +325: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +298: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +27: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +118: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +188: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +52: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +237: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +149: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +407: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +432: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +47: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +271: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +333: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +32: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +201: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +113: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +313: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +244: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +288: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +199: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +301: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +49: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +283: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +59: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +400: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +261: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +62: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +105: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +19: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +408: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +278: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +316: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +396: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +430: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +264: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +103: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +167: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +425: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +439: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +412: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +180: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +125: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +204: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +195: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +341: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +226: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +394: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +92: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +210: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +72: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +219: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +421: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +328: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +241: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +110: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +250: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +152: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +229: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +308: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 C2V symmetry detected +257: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +351: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +37: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +128: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +185: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +366: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +387: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +375: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +443: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +69: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +179: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +96: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +352: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 ------ auto-z ------ +339: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +220: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +87: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +160: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +08: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +362: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +357: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 Geometry "geometry" -> "" @@ -402,6 +742,142 @@ task tce energy +67: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +345: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +212: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +89: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +122: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +233: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +284: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +147: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +133: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +170: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +156: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +418: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +13: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +24: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +299: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +53: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +148: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +376: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +202: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +405: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +269: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +44: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +34: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +114: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +245: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +289: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +315: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +434: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +191: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +335: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +402: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +300: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +262: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +107: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +16: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +277: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +57: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +238: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +398: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +280: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +101: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +317: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +60: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +424: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +410: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +438: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +266: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +429: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +165: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +205: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +126: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +182: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +415: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +343: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +227: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +393: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +192: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +242: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +74: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +153: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +216: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +94: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +331: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +249: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +209: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +109: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +129: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +36: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +258: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +365: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +374: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +311: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +384: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +176: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +97: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +71: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +02: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +338: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +161: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +223: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +09: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +358: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +214: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +344: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +88: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +123: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +285: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +134: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +419: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +14: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +146: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +26: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +157: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +406: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +150: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +171: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +33: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +46: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +200: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +377: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +270: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +290: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +115: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +435: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +190: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +302: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +334: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +18: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +281: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +61: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +239: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +397: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +100: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +267: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +437: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +318: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +428: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +411: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +426: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +206: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +183: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +414: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +127: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +392: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +193: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +342: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +251: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +95: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +217: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +155: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +310: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +208: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +131: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +367: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +178: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +01: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 NWChem SCF Module ----------------- @@ -415,33 +891,33 @@ task tce energy charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = /scratch1/scratchdirs/jhammond/permanent/pNA_ccsd-qr.movecs + output vectors = /scratch/tce_hyperpolar_ccsd_big.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 2.4s + Forming initial guess at 42.0s - Starting SCF solution at 22.1s + Starting SCF solution at 43.3s - Warning: symmetry breaking in RHF: 1.671506352426966E-008 - Warning: symmetry breaking in RHF: 1.002045429965293E-008 - Warning: symmetry breaking in RHF: 1.125629549986185E-008 - Warning: symmetry breaking in RHF: 7.732348081268547E-009 - Warning: symmetry breaking in RHF: 7.755783126839333E-009 - Warning: symmetry breaking in RHF: 7.755425671454597E-009 + Warning: symmetry breaking in RHF: 3.859043457704603E-008 + Warning: symmetry breaking in RHF: 2.322745869948184E-008 + Warning: symmetry breaking in RHF: 3.435531249415535E-008 + Warning: symmetry breaking in RHF: 2.464140393815262E-008 + Warning: symmetry breaking in RHF: 2.472311794177173E-008 + Warning: symmetry breaking in RHF: 2.472230881123139E-008 Final RHF results ------------------ - Total SCF energy = -489.281078215732 - One-electron energy = -1650.959956613740 - Two-electron energy = 665.129601634868 + Total SCF energy = -489.281078215735 + One-electron energy = -1650.959956613720 + Two-electron energy = 665.129601634845 Nuclear repulsion energy = 496.549276763140 - Time for solution = 36.9s + Time for solution = 3.9s NWChem Extensible Many-Electron Theory Module @@ -495,11 +971,25 @@ task tce energy CC-T/L Amplitude update : 5-th order DIIS CC-LR Amplitude update : 5-th order DIIS I/O scheme : Global Array Library + L-threshold : 0.10D-06 + EOM-threshold : 0.10D-06 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F Memory Information ------------------ Available GA space size is ********** doubles - Available MA space size is 209704072 doubles + Available MA space size is 157275180 doubles Maximum block size supplied by input Maximum block size 30 doubles @@ -548,6 +1038,8 @@ task tce energy Global array virtual files algorithm will be used Parallel file system coherency ......... OK + before tce_aoq1 + after tce_aoq1 SCF dipole moments / hartree & Debye ------------------------------------ @@ -562,19 +1054,69 @@ task tce energy X axis ( b1 symmetry) dipole file size = 28404 - dipole file name = /scratch1/scratchdir + dipole file name = /scratch/tce_hyperpo Y axis ( b2 symmetry) dipole file size = 35628 - dipole file name = /scratch1/scratchdir + dipole file name = /scratch/tce_hyperpo Z axis ( a1 symmetry) dipole file size = 36646 - dipole file name = /scratch1/scratchdir + dipole file name = /scratch/tce_hyperpo + + X axis ( a1 symmetry) + before tce_mod1_offset_new + after tce_mod1_offset_new + + quadrupole file size = 36646 + quadrupole file name = /scratch/tce_hyperpo + + Y axis ( a1 symmetry) + before tce_mod1_offset_new + after tce_mod1_offset_new + + quadrupole file size = 36646 + quadrupole file name = /scratch/tce_hyperpo + + Z axis ( a1 symmetry) + before tce_mod1_offset_new + after tce_mod1_offset_new + + quadrupole file size = 36646 + quadrupole file name = /scratch/tce_hyperpo + + XX axis ( a2 symmetry) + before tce_mod1_offset_new + after tce_mod1_offset_new + + quadrupole file size = 27486 + quadrupole file name = /scratch/tce_hyperpo + + YY axis ( b1 symmetry) + before tce_mod1_offset_new + after tce_mod1_offset_new + + quadrupole file size = 28404 + quadrupole file name = /scratch/tce_hyperpo + + ZZ axis ( b2 symmetry) + before tce_mod1_offset_new + after tce_mod1_offset_new + + quadrupole file size = 35628 + quadrupole file name = /scratch/tce_hyperpo + before tce_mom1 + axis = 1 + axis = 2 + axis = 3 + axis = 4 + axis = 5 + axis = 6 + after tce_mom1 - Integral file = /scratch1/scratchdirs/jhammond/scratch/pNA_ccsd-qr.aoints.000 + Integral file = /scratch/tce_hyperpolar_ccsd_big.aoints.000 Record size in doubles = 65536 No. of integs per rec = 32766 Max. records in memory = 1524 Max. records in file = 0 No. of bits per label = 16 No. of bits per value = 64 @@ -582,18 +1124,27 @@ task tce energy #quartets = 8.305D+07 #integrals = 1.497D+09 #direct = 0.0% #cached =100.0% + +File balance: exchanges= 6471 moved= 4403 time= 0.0 + Fock matrix recomputed 1-e file size = 36646 - 1-e file name = /scratch1/scratchdir - Cpu & wall time / sec 28.1 28.1 + 1-e file name = /scratch/tce_hyperpo + Cpu & wall time / sec 1.0 1.0 4-electron integrals stored in orbital form v2 file size = 622324784 - 4-index algorithm nr. 13 is used + 4-index algorithm nr. 15 is used imaxsize = 40 imaxsize ichop = 0 - Cpu & wall time / sec 224.7 225.7 + starting step 0 at 59.23 secs + starting step 1 at 67.15 secs + starting step 2 at 95.19 secs + starting step 3 at 105.17 secs + starting step 4 at 153.19 secs + done step 4 at 156.08 secs + Cpu & wall time / sec 96.9 96.9 do_pt = F do_lam_pt = F do_cr_pt = F @@ -602,53 +1153,53 @@ task tce energy T1-number-of-tasks 14 t1 file size = 2597 - t1 file name = /scratch1/scratchdir - t1 file handle = -997 + t1 file name = /scratch/tce_hyperpo + t1 file handle = -994 T2-number-of-boxes 1062 t2 file size = 26700544 - t2 file name = /scratch1/scratchdir - t2 file handle = -980 + t2 file name = /scratch/tce_hyperpo + t2 file handle = -974 CCSD iterations ----------------------------------------------------------------- Iter Residuum Correlation Cpu Wall V2*C2 ----------------------------------------------------------------- - 1 0.3168053098253 -1.5623337910896 14.9 15.0 3.9 - 2 0.0865666323400 -1.5418160726146 16.6 16.6 3.9 - 3 0.0310998569816 -1.5817520909160 15.7 15.8 3.9 - 4 0.0154749785679 -1.5802239114961 17.2 17.3 3.9 - 5 0.0073531284765 -1.5846655189824 15.3 15.4 3.8 + 1 0.3168053108736 -1.5623337912540 11.9 11.7 3.2 + 2 0.0865666324788 -1.5418160721574 11.5 11.2 3.2 + 3 0.0310998570397 -1.5817520906266 11.6 11.3 3.2 + 4 0.0154749785911 -1.5802239111968 11.9 11.6 3.2 + 5 0.0073531284971 -1.5846655186957 11.7 11.4 3.2 MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0040228350139 -1.5854041380129 16.5 16.5 3.9 - 7 0.0021571790377 -1.5854522033476 16.5 16.6 3.9 - 8 0.0019040649693 -1.5854682597748 16.3 16.4 3.8 - 9 0.0011661035392 -1.5855161802006 16.8 17.0 3.9 - 10 0.0011726753454 -1.5855495529119 16.7 16.8 3.9 + 6 0.0040228350125 -1.5854041377352 11.9 11.6 3.3 + 7 0.0021571790372 -1.5854522030578 11.9 11.6 3.2 + 8 0.0019040649714 -1.5854682594843 12.0 11.7 3.3 + 9 0.0011661035417 -1.5855161799103 12.1 11.8 3.2 + 10 0.0011726753474 -1.5855495526212 11.9 11.6 3.3 MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0001929862120 -1.5856170399476 15.9 16.0 3.9 - 12 0.0001457785700 -1.5856115229718 15.3 15.4 3.8 - 13 0.0000682633994 -1.5856095346910 17.2 17.3 3.8 - 14 0.0000718970327 -1.5856095999028 16.5 16.5 3.8 - 15 0.0000304650294 -1.5856082911078 15.1 15.2 3.8 + 11 0.0001929862124 -1.5856170396579 11.9 11.7 3.3 + 12 0.0001457785698 -1.5856115226808 11.8 11.5 3.2 + 13 0.0000682633997 -1.5856095344002 12.0 11.8 3.3 + 14 0.0000718970325 -1.5856095996120 11.8 11.5 3.2 + 15 0.0000304650295 -1.5856082908170 11.9 11.6 3.2 MICROCYCLE DIIS UPDATE: 15 5 - 16 0.0000123169336 -1.5856076894971 15.6 15.7 3.8 - 17 0.0000121833069 -1.5856075165386 15.3 15.4 3.9 - 18 0.0000060414763 -1.5856079698088 15.8 15.9 3.9 - 19 0.0000070384549 -1.5856081287013 16.3 16.4 3.9 - 20 0.0000038729168 -1.5856082652067 14.9 15.0 3.9 + 16 0.0000123169336 -1.5856076892064 12.1 11.9 3.3 + 17 0.0000121833069 -1.5856075162478 11.9 11.7 3.2 + 18 0.0000060414763 -1.5856079695180 11.9 11.6 3.2 + 19 0.0000070384548 -1.5856081284106 12.0 11.8 3.2 + 20 0.0000038729168 -1.5856082649160 12.0 11.7 3.2 MICROCYCLE DIIS UPDATE: 20 5 - 21 0.0000008465060 -1.5856086302848 16.4 16.5 3.9 - 22 0.0000004657732 -1.5856085278619 16.9 17.0 3.8 - 23 0.0000002969958 -1.5856085243060 15.9 16.0 3.8 - 24 0.0000002185079 -1.5856085162435 15.6 15.6 3.8 - 25 0.0000001503746 -1.5856085109749 14.8 14.9 3.8 + 21 0.0000008465060 -1.5856086299940 11.9 11.7 3.2 + 22 0.0000004657732 -1.5856085275711 11.8 11.5 3.2 + 23 0.0000002969958 -1.5856085240153 11.7 11.4 3.2 + 24 0.0000002185079 -1.5856085159527 11.6 11.3 3.3 + 25 0.0000001503746 -1.5856085106841 11.1 10.8 3.3 MICROCYCLE DIIS UPDATE: 25 5 - 26 0.0000000383506 -1.5856085025041 15.1 15.2 3.9 + 26 0.0000000383506 -1.5856085022134 12.0 11.7 3.3 ----------------------------------------------------------------- Iterations converged - CCSD correlation energy / hartree = -1.585608502504132 - CCSD total energy / hartree = -490.866686718236053 + CCSD correlation energy / hartree = -1.585608502213369 + CCSD total energy / hartree = -490.866686717948085 Singles contributions @@ -658,21 +1209,21 @@ task tce energy --------------------------------------------- Iter Residuum Cpu Wall --------------------------------------------- - 1 5.1403795747910 33.0 33.1 - 2 0.1123658768965 32.1 32.3 - 3 0.0162302956911 35.1 35.2 - 4 0.0019681894462 33.7 33.9 - 5 0.0008068719072 33.5 33.6 + 1 5.1403795757418 27.4 25.4 + 2 0.1123658776090 27.0 24.9 + 3 0.0162302957113 26.9 24.8 + 4 0.0019681894511 26.6 24.5 + 5 0.0008068719085 26.7 24.6 MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0001275611113 33.7 33.9 - 7 0.0000345064138 31.7 31.8 - 8 0.0000129016600 34.2 34.3 - 9 0.0000059628433 33.6 33.7 - 10 0.0000027186793 34.6 34.8 + 6 0.0001275611119 27.4 25.3 + 7 0.0000345064139 26.6 24.5 + 8 0.0000129016601 26.8 24.7 + 9 0.0000059628433 26.8 24.7 + 10 0.0000027186793 27.1 24.9 MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000002930653 30.3 30.4 - 12 0.0000001882090 31.0 31.1 - 13 0.0000000543241 30.9 31.0 + 11 0.0000002930653 26.5 24.4 + 12 0.0000001882090 26.5 24.5 + 13 0.0000000543241 26.3 24.2 --------------------------------------------- Iterations converged @@ -696,45 +1247,45 @@ task tce energy --------------------------------------------- Iter Residuum Cpu Wall --------------------------------------------- - 1 1.6801950772320 19.1 19.2 - 2 1.7908882799135 20.1 20.2 - 3 0.4672942832030 20.3 20.4 - 4 0.2974737401131 19.9 19.9 - 5 0.1259097421017 20.0 20.1 + 1 1.6801950772366 16.5 15.0 + 2 1.7908882797083 15.7 14.1 + 3 0.4672942830640 16.7 15.0 + 4 0.2974737401065 16.5 14.9 + 5 0.1259097421005 16.7 15.0 MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0530212789695 18.9 19.0 - 7 0.0309729100553 20.6 20.7 - 8 0.0198414631187 20.3 20.4 - 9 0.0130806148830 19.6 19.7 - 10 0.0096099479364 19.5 19.6 + 6 0.0530212788773 16.0 14.3 + 7 0.0309729100357 16.6 14.9 + 8 0.0198414631038 16.7 15.0 + 9 0.0130806148726 16.6 14.9 + 10 0.0096099479292 15.8 14.1 MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0033668832452 18.7 18.8 - 12 0.0024417191898 19.3 19.4 - 13 0.0016488660486 20.4 20.6 - 14 0.0012674511063 22.6 22.7 - 15 0.0009471502073 20.4 20.5 + 11 0.0033668832388 16.6 15.0 + 12 0.0024417191828 16.5 14.8 + 13 0.0016488660439 16.7 15.1 + 14 0.0012674511015 16.7 15.0 + 15 0.0009471502036 16.4 14.8 MICROCYCLE DIIS UPDATE: 15 5 - 16 0.0002634374719 21.5 21.6 - 17 0.0001651889801 22.3 22.4 - 18 0.0001075210396 23.3 23.4 - 19 0.0000748756413 21.4 21.5 - 20 0.0000565506880 22.1 22.2 + 16 0.0002634374510 16.7 15.0 + 17 0.0001651889576 16.6 14.9 + 18 0.0001075210174 16.4 14.7 + 19 0.0000748756167 16.5 14.8 + 20 0.0000565506662 16.3 14.6 MICROCYCLE DIIS UPDATE: 20 5 - 21 0.0000203943336 22.1 22.3 - 22 0.0000162739954 21.3 21.4 - 23 0.0000106107880 21.0 21.1 - 24 0.0000087441060 21.2 21.3 - 25 0.0000062303398 21.5 21.6 + 21 0.0000203943309 16.5 14.9 + 22 0.0000162739933 16.7 15.0 + 23 0.0000106107870 16.6 15.0 + 24 0.0000087441052 16.5 14.9 + 25 0.0000062303394 16.4 14.8 MICROCYCLE DIIS UPDATE: 25 5 - 26 0.0000018564424 20.1 20.2 - 27 0.0000010561076 23.4 23.5 - 28 0.0000007250569 23.2 23.4 - 29 0.0000005088963 21.6 21.7 - 30 0.0000003978347 21.3 21.5 + 26 0.0000018564422 16.7 15.0 + 27 0.0000010561074 16.3 14.7 + 28 0.0000007250567 16.7 15.1 + 29 0.0000005088961 16.6 15.0 + 30 0.0000003978346 16.6 15.0 MICROCYCLE DIIS UPDATE: 30 5 - 31 0.0000001392037 20.2 20.3 - 32 0.0000001147736 20.5 20.6 - 33 0.0000000734705 22.6 22.7 + 31 0.0000001392037 16.5 14.9 + 32 0.0000001147736 16.5 14.9 + 33 0.0000000734705 16.3 14.7 --------------------------------------------- Iterations converged @@ -746,43 +1297,43 @@ task tce energy --------------------------------------------- Iter Residuum Cpu Wall --------------------------------------------- - 1 1.9853850068033 23.2 23.3 - 2 3.3245648545203 22.4 22.5 - 3 0.8010851707544 23.1 23.2 - 4 0.9591498276872 24.3 24.4 - 5 0.2772283662256 22.8 22.9 + 1 1.9853850068023 17.5 15.9 + 2 3.3245648544338 17.2 15.6 + 3 0.8010851700984 17.1 15.5 + 4 0.9591498276525 17.3 15.6 + 5 0.2772283662076 17.5 15.9 MICROCYCLE DIIS UPDATE: 5 5 - 6 0.1712087621836 22.4 22.5 - 7 0.1593820870540 21.8 21.9 - 8 0.0673463627238 23.2 23.3 - 9 0.0728143392615 24.0 24.2 - 10 0.0320452710557 23.0 23.1 + 6 0.1712087621871 17.5 15.9 + 7 0.1593820870069 17.8 16.1 + 8 0.0673463627291 17.1 15.5 + 9 0.0728143392423 17.5 15.8 + 10 0.0320452710628 17.5 15.9 MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0071105443444 22.5 22.6 - 12 0.0043511752515 22.8 23.0 - 13 0.0026158520022 24.0 24.1 - 14 0.0019190378865 22.2 22.3 - 15 0.0011559987817 22.3 22.4 + 11 0.0071105443418 17.6 15.9 + 12 0.0043511752531 17.5 15.9 + 13 0.0026158520035 17.3 15.7 + 14 0.0019190378876 17.5 15.8 + 15 0.0011559987831 17.2 15.6 MICROCYCLE DIIS UPDATE: 15 5 - 16 0.0003318738385 21.5 21.6 - 17 0.0002556302395 23.7 23.8 - 18 0.0001288298384 23.1 23.2 - 19 0.0001219233724 22.8 22.9 - 20 0.0000681854862 22.4 22.6 + 16 0.0003318738421 17.4 15.7 + 17 0.0002556302416 17.4 15.7 + 18 0.0001288298420 17.1 15.4 + 19 0.0001219233743 17.5 15.9 + 20 0.0000681854887 16.8 15.2 MICROCYCLE DIIS UPDATE: 20 5 - 21 0.0000151482335 22.6 22.7 - 22 0.0000098447621 21.3 21.4 - 23 0.0000055705809 20.2 20.3 - 24 0.0000039624263 23.0 23.2 - 25 0.0000027950634 22.2 22.3 + 21 0.0000151482336 17.7 16.0 + 22 0.0000098447620 17.0 15.3 + 23 0.0000055705808 17.3 15.6 + 24 0.0000039624261 17.5 15.8 + 25 0.0000027950632 17.7 16.0 MICROCYCLE DIIS UPDATE: 25 5 - 26 0.0000009660730 22.3 22.4 - 27 0.0000005894557 23.3 23.4 - 28 0.0000003768676 24.1 24.2 - 29 0.0000002896510 22.6 22.7 - 30 0.0000001996305 24.7 24.8 + 26 0.0000009660731 17.2 15.6 + 27 0.0000005894558 17.3 15.6 + 28 0.0000003768676 17.3 15.6 + 29 0.0000002896510 17.5 15.8 + 30 0.0000001996305 17.2 15.5 MICROCYCLE DIIS UPDATE: 30 5 - 31 0.0000000542835 23.7 23.8 + 31 0.0000000542835 17.5 15.8 --------------------------------------------- Iterations converged @@ -794,43 +1345,43 @@ task tce energy --------------------------------------------- Iter Residuum Cpu Wall --------------------------------------------- - 1 2.1126919451785 23.7 23.8 - 2 4.3902794102948 22.3 22.4 - 3 1.1274180883744 23.1 23.2 - 4 1.7161098037015 23.1 23.2 - 5 0.5303693234299 22.9 23.0 + 1 2.1126919452343 17.4 15.8 + 2 4.3902794103858 18.0 16.4 + 3 1.1274180875580 18.2 16.5 + 4 1.7161098034412 17.5 15.8 + 5 0.5303693231906 18.2 16.5 MICROCYCLE DIIS UPDATE: 5 5 - 6 0.3713248126146 25.4 25.5 - 7 0.3981558314269 23.7 23.8 - 8 0.1817032594992 22.2 22.3 - 9 0.2348272664092 21.2 21.3 - 10 0.1168120432858 21.8 21.9 + 6 0.3713248124578 18.1 16.4 + 7 0.3981558311304 18.0 16.3 + 8 0.1817032594250 17.9 16.3 + 9 0.2348272662382 18.0 16.3 + 10 0.1168120432330 17.6 16.0 MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0149456985712 24.0 24.2 - 12 0.0097877254583 24.0 24.1 - 13 0.0053590279894 23.0 23.2 - 14 0.0040776020036 24.5 24.6 - 15 0.0027409628024 23.5 23.6 + 11 0.0149456985658 17.6 16.0 + 12 0.0097877254506 17.5 15.8 + 13 0.0053590279871 17.7 16.0 + 14 0.0040776019984 17.4 15.8 + 15 0.0027409628012 16.8 15.2 MICROCYCLE DIIS UPDATE: 15 5 - 16 0.0007175137481 22.7 22.8 - 17 0.0005770035939 23.5 23.6 - 18 0.0002300206368 23.5 23.6 - 19 0.0003043267910 23.7 23.9 - 20 0.0001213260048 23.9 24.0 + 16 0.0007175137462 17.6 16.0 + 17 0.0005770035945 17.8 16.1 + 18 0.0002300206364 17.4 15.8 + 19 0.0003043267914 17.4 15.8 + 20 0.0001213260048 17.4 15.8 MICROCYCLE DIIS UPDATE: 20 5 - 21 0.0000441775702 24.4 24.5 - 22 0.0000265569703 24.4 24.5 - 23 0.0000174472349 24.0 24.1 - 24 0.0000153376715 21.6 21.7 - 25 0.0000107934154 25.1 25.2 + 21 0.0000441775703 17.9 16.2 + 22 0.0000265569704 17.7 16.0 + 23 0.0000174472350 17.6 15.9 + 24 0.0000153376716 17.6 15.9 + 25 0.0000107934155 17.5 15.9 MICROCYCLE DIIS UPDATE: 25 5 - 26 0.0000021817492 23.4 23.5 - 27 0.0000016674903 22.7 22.7 - 28 0.0000007464290 22.8 22.9 - 29 0.0000008394004 23.8 23.9 - 30 0.0000003822200 24.6 24.7 + 26 0.0000021817492 17.7 16.1 + 27 0.0000016674903 17.8 16.2 + 28 0.0000007464290 17.8 16.2 + 29 0.0000008394004 17.4 15.8 + 30 0.0000003822200 17.5 15.8 MICROCYCLE DIIS UPDATE: 30 5 - 31 0.0000000823956 23.3 23.4 + 31 0.0000000823956 17.3 15.7 --------------------------------------------- Iterations converged @@ -856,37 +1407,37 @@ task tce energy Isotropic = 105.0753098 | 15.5705578 Anisotropic = 83.4001313 | 12.3586271 -------------------------------------------------------|----------------------------------------------- - Cpu & wall time / sec 420.2 422.3 + Cpu & wall time / sec 259.8 232.5 X axis ( b1 symmetry) Frequency = 0.0000000 / au Forming RHS - Cpu & wall time / sec 43.1 43.3 + Cpu & wall time / sec 35.1 35.3 CCSD-YR iterations --------------------------------------------- Iter Residuum Cpu Wall --------------------------------------------- - 1 7.2328776996158 32.5 32.6 - 2 3.3837406312655 32.9 33.0 - 3 0.2185516630872 28.7 28.8 - 4 0.0927924914425 31.3 31.4 - 5 0.0162419495855 31.1 31.2 + 1 7.2328776999574 23.3 21.3 + 2 3.3837406309291 24.9 22.8 + 3 0.2185516630128 24.8 22.8 + 4 0.0927924914463 24.5 22.5 + 5 0.0162419495851 25.4 23.3 MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0028880131573 33.2 33.3 - 7 0.0010288272999 32.8 33.0 - 8 0.0004126031748 32.4 32.5 - 9 0.0001877050789 29.6 29.7 - 10 0.0000990403220 33.3 33.5 + 6 0.0028880131494 25.3 23.2 + 7 0.0010288272989 24.7 22.7 + 8 0.0004126031742 24.4 22.4 + 9 0.0001877050787 25.6 23.5 + 10 0.0000990403219 25.4 23.3 MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000127562893 30.0 30.1 - 12 0.0000062234816 30.2 30.3 - 13 0.0000030108846 31.5 31.6 - 14 0.0000016898252 32.4 32.6 - 15 0.0000009777605 33.8 34.0 + 11 0.0000127562892 25.5 23.5 + 12 0.0000062234816 24.2 22.2 + 13 0.0000030108846 24.6 22.5 + 14 0.0000016898252 25.3 23.3 + 15 0.0000009777605 25.0 23.0 MICROCYCLE DIIS UPDATE: 15 5 - 16 0.0000000746330 31.0 31.1 + 16 0.0000000746330 25.4 23.3 --------------------------------------------- Iterations converged @@ -894,31 +1445,31 @@ task tce energy Frequency = 0.0000000 / au Forming RHS - Cpu & wall time / sec 41.1 41.3 + Cpu & wall time / sec 37.9 38.1 CCSD-YR iterations --------------------------------------------- Iter Residuum Cpu Wall --------------------------------------------- - 1 9.4562956794613 33.9 34.0 - 2 8.0741718325912 35.7 35.8 - 3 0.5528777685186 35.5 35.6 - 4 0.6091560975975 34.0 34.2 - 5 0.0594695675295 32.8 33.0 + 1 9.4562956795970 25.7 23.7 + 2 8.0741718316879 26.9 24.8 + 3 0.5528777681292 25.7 23.7 + 4 0.6091560976178 26.0 24.0 + 5 0.0594695675270 26.3 24.2 MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0191042997365 33.7 33.9 - 7 0.0190290096958 34.5 34.7 - 8 0.0030684485286 34.5 34.7 - 9 0.0039297168547 36.7 36.9 - 10 0.0007167273874 35.3 35.5 + 6 0.0191042997602 25.5 23.5 + 7 0.0190290097121 25.8 23.7 + 8 0.0030684485326 25.7 23.6 + 9 0.0039297168579 24.9 22.8 + 10 0.0007167273885 27.2 25.1 MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000358599268 34.6 34.8 - 12 0.0000131575439 32.3 32.5 - 13 0.0000046697339 35.0 35.1 - 14 0.0000024298056 35.2 35.4 - 15 0.0000008696124 36.2 36.3 + 11 0.0000358599269 26.8 24.7 + 12 0.0000131575439 26.2 24.1 + 13 0.0000046697339 25.9 23.9 + 14 0.0000024298056 26.1 24.0 + 15 0.0000008696124 25.5 23.4 MICROCYCLE DIIS UPDATE: 15 5 - 16 0.0000000752348 34.9 35.0 + 16 0.0000000752348 25.8 23.7 --------------------------------------------- Iterations converged @@ -926,33 +1477,33 @@ task tce energy Frequency = 0.0000000 / au Forming RHS - Cpu & wall time / sec 46.7 46.9 + Cpu & wall time / sec 41.9 42.1 CCSD-YR iterations --------------------------------------------- Iter Residuum Cpu Wall --------------------------------------------- - 1 12.1408889549239 35.5 35.6 - 2 15.5363325633710 36.4 36.5 - 3 1.1793695192509 34.7 34.9 - 4 2.3377441296161 36.2 36.3 - 5 0.2429332191974 33.9 34.1 + 1 12.1408889555983 26.9 24.8 + 2 15.5363325640925 27.4 25.3 + 3 1.1793695186191 26.7 24.7 + 4 2.3377441293943 27.3 25.1 + 5 0.2429332190834 27.0 24.9 MICROCYCLE DIIS UPDATE: 5 5 - 6 0.1112977361509 35.4 35.5 - 7 0.1345937560975 34.1 34.2 - 8 0.0272900541417 36.8 36.9 - 9 0.0470020880802 34.4 34.5 - 10 0.0113002521975 34.3 34.4 + 6 0.1112977360927 27.4 25.3 + 7 0.1345937560373 27.1 25.0 + 8 0.0272900541297 27.4 25.3 + 9 0.0470020880549 26.5 24.4 + 10 0.0113002521918 27.1 25.0 MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0001823683857 33.9 34.0 - 12 0.0000770874134 34.9 35.0 - 13 0.0000221364301 35.3 35.4 - 14 0.0000127704626 34.8 35.0 - 15 0.0000056947496 34.3 34.5 + 11 0.0001823683857 26.9 24.8 + 12 0.0000770874134 27.1 25.1 + 13 0.0000221364301 26.9 24.8 + 14 0.0000127704626 26.9 24.8 + 15 0.0000056947496 27.1 25.0 MICROCYCLE DIIS UPDATE: 15 5 - 16 0.0000004619892 36.6 36.7 - 17 0.0000002861474 33.1 33.3 - 18 0.0000000499466 32.7 32.9 + 16 0.0000004619892 27.4 25.3 + 17 0.0000002861474 26.6 24.5 + 18 0.0000000499466 26.9 24.8 --------------------------------------------- Iterations converged @@ -963,33 +1514,33 @@ task tce energy atomic units (bohr^3) | angstroms^3 X Y Z | X Y Z -------------------------------------------------------|----------------------------------------------- - X 56.9066520 0.0000000 0.0000000 | 8.4326976 0.0000000 0.0000000 + X 56.9066521 0.0000000 0.0000000 | 8.4326976 0.0000000 0.0000000 Y 0.0000000 105.1087894 0.0000000 | 0.0000000 15.5755190 0.0000000 Z 0.0000000 0.0000000 153.2078343 | 0.0000000 0.0000000 22.7030636 -------------------------------------------------------|----------------------------------------------- - Eigs = 56.9066520 105.1087894 153.2078343 | 8.4326976 15.5755190 22.7030636 + Eigs = 56.9066521 105.1087894 153.2078343 | 8.4326976 15.5755190 22.7030636 Isotropic = 105.0744252 | 15.5704268 Anisotropic = 83.3992861 | 12.3585018 -------------------------------------------------------|----------------------------------------------- - Cpu & wall time / sec 23.3 23.4 + Cpu & wall time / sec 11.1 11.0 CCSD Quadratic Response Static Hyperpolarizability ----------------------------------------------- - beta(X,X,Z) = -58.934825924 / au - beta(X,Z,X) = -58.934825924 / au - beta(Y,Y,Z) = -113.990514147 / au - beta(Y,Z,Y) = -113.990514147 / au - beta(Z,X,X) = -58.934825924 / au - beta(Z,Y,Y) = -113.990514147 / au - beta(Z,Z,Z) = 1782.792053567 / au + beta(X,X,Z) = -58.934825907 / au + beta(X,Z,X) = -58.934825907 / au + beta(Y,Y,Z) = -113.990514183 / au + beta(Y,Z,Y) = -113.990514183 / au + beta(Z,X,X) = -58.934825907 / au + beta(Z,Y,Y) = -113.990514183 / au + beta(Z,Z,Z) = 1782.792053476 / au ----------------------------------------------- - Cpu & wall time / sec 1246.8 1253.0 + Cpu & wall time / sec 655.8 643.0 - Parallel integral file used 45911 records with 0 large values + Parallel integral file used 45941 records with 0 large values - Task times cpu: 6910.2s wall: 6951.2s + Task times cpu: 4828.4s wall: 4490.0s NWChem Input Module @@ -998,7 +1549,12 @@ task tce energy Summary of allocated global arrays ----------------------------------- - No active global arrays + array 0 => double precision /scratch/tce_hyperpolar_ccsd_b(36646,1), handle: -998 + array 1 => double precision /scratch/tce_hyperpolar_ccsd_b(36646,1), handle: -997 + array 2 => double precision /scratch/tce_hyperpolar_ccsd_b(36646,1), handle: -996 + array 3 => double precision /scratch/tce_hyperpolar_ccsd_b(27486,1), handle: -987 + array 4 => double precision /scratch/tce_hyperpolar_ccsd_b(28404,1), handle: -986 + array 5 => double precision /scratch/tce_hyperpolar_ccsd_b(35628,1), handle: -985 @@ -1006,11 +1562,11 @@ task tce energy ------------------------------ create destroy get put acc scatter gather read&inc -calls: 3.09e+04 3.09e+04 1.57e+06 2.05e+04 7.10e+04 0 0 1.58e+06 -number of processes/call 4.58e+00 1.10e+01 5.72e+00 0.00e+00 0.00e+00 -bytes total: 4.87e+11 9.17e+09 1.34e+10 0.00e+00 0.00e+00 1.26e+07 -bytes remote: 4.68e+11 8.92e+09 1.23e+10 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 137808912 bytes +calls: 4.37e+04 4.37e+04 2.32e+06 3.48e+04 8.23e+04 0 0 4.99e+06 +number of processes/call 4.55e+00 8.58e+00 9.76e+00 0.00e+00 0.00e+00 +bytes total: 7.57e+11 1.17e+10 1.56e+10 0.00e+00 0.00e+00 3.99e+07 +bytes remote: 7.18e+11 1.08e+10 1.31e+10 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 369757616 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -1020,11 +1576,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 18 53 + maximum number of blocks 18 59 current total bytes 0 0 - maximum total bytes 799093656 130718600 - maximum total K-bytes 799094 130719 - maximum total M-bytes 800 131 + maximum total bytes 799094056 83420296 + maximum total K-bytes 799095 83421 + maximum total M-bytes 800 84 CITATION @@ -1044,19 +1600,19 @@ MA usage statistics: ---------------------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,J. Mullin, - P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, - R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, - V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, - L. Jensen, 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. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. 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. Wong, - Z. Zhang. + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, W. Ma, + M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, 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, R. J. Harrison, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, 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: 6910.3s wall: 6952.6s + Total times cpu: 4831.0s wall: 4525.3s