Results from an EMSL Arrows Request

Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)

Arrows Movie

#chemdb_queue_nwchem - version 1.0

      queue_entry           fetched finished  stopped eap_calculation  machine_type    queue_name  label::
     224153 (zip)(remove)         1      yes       no              no   myconstance        nwchem  nwchem-952.nw H4C1.out01  1556657432.322457
     224207 (zip)(remove)         1      yes       no              no         david        nwchem  nwchem-452.nw test_input  1556905897.742252
     252354 (zip)(remove)         1      yes       no              no      ccs-knl0        nwchem  nwchem-230.nw C6H10O8.out00  1562970653.807135
     255254 (zip)(remove)         1      yes       no              no          tiny        nwchem  nwchem-908.nw saddle  1563431764.256023
     264817      (remove)         0       no       no              no       Harsono        nwchem  nwchem-937.nw  Cu53Ta47.out00 for Harsono curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Samsung/Cu53Ta47-scoord9  1569448407.889428
     265408      (remove)         1       no       no              no constancetsen        nwchem  nwchem-149.nw O3La2 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Tsen/O3La2  1572372177.818173
     265466      (remove)         1       no       no              no constancetsen        nwchem  nwchem-60.nw NWChem Job #60 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Tsen/O56La32_LP-freeze  1572977452.585427
     265467      (remove)         1       no       no              no constancetsen        nwchem  nwchem-382.nw NWChem Job #382 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Tsen/O56Lu32_LP-freeze  1572977721.921528
     265599      (remove)         1       no       no              no constancetsen        nwchem  nwchem-777.nw NWChem Job #777 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Tsen/O56Y32_LP-phonon  1573577865.119871
     265600      (remove)         1       no       no              no constancetsen        nwchem  nwchem-989.nw NWChem Job #989 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Tsen/O56Tm32_LP-phonon  1573577890.717000
     265601      (remove)         1       no       no              no constancetsen        nwchem  nwchem-312.nw NWChem Job #312 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Tsen/O56Tb32_LP-phonon  1573577914.200573
     265602      (remove)         1       no       no              no constancetsen        nwchem  nwchem-967.nw NWChem Job #967 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Tsen/O56Sm32_LP-phonon  1573577942.619535
     265603      (remove)         1       no       no              no constancetsen        nwchem  nwchem-966.nw NWChem Job #966 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Tsen/O56Pr32_LP-phonon  1573577970.163803
     265604      (remove)         1       no       no              no constancetsen        nwchem  nwchem-828.nw NWChem Job #828 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Tsen/O56Nd32_LP-phonon  1573577998.286070
     265605      (remove)         1       no       no              no constancetsen        nwchem  nwchem-425.nw NWChem Job #425 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Tsen/O56Lu32_LP-phonon  1573578026.651552
     265606      (remove)         1       no       no              no constancetsen        nwchem  nwchem-650.nw NWChem Job #650 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Tsen/O56Er32_LP-phonon  1573578050.824304
     265607      (remove)         1       no       no              no constancetsen        nwchem  nwchem-504.nw NWChem Job #504 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Tsen/O56Dy32_LP-phonon  1573578079.266553
     265608      (remove)         1       no       no              no constancetsen        nwchem  nwchem-542.nw NWChem Job #542 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Tsen/O56Ce32_LP-phonon  1573578099.965833
     265776      (remove)         1       no       no              no constancetsen        nwchem  nwchem-168.nw NWChem Job #168 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Tsen/O8Tb4_F-phonon_30hr  1574203896.409885
     266022      (remove)         1       no       no              no     eric-test        nwchem  nwchem-49.nw mytest curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Other/C1H4Pt27-aimdmm  1578077984.738249
     266035      (remove)         0       no       no              no       cascade        nwchem  nwchem-9635.nw Neeraj2 Test2 curdir=WE33234:~/Projects/00CME/0AMD/ArrowsTest  1578379198.901604
     294078      (remove)         1       no       no              no       harsono        nwchem  nwchem-367.nw Al27Cu27.out00 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Eric/Samsung/Harsono/Al27Cu27-model-2meta_stage  1589493605.139339
     294079      (remove)         1       no       no              no       harsono        nwchem  nwchem-460.nw Al27Cu27.out01 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Eric/Samsung/Harsono/Al27Cu27-model-2meta_stage  QWAIT:: 294078 ::QWAIT  1589493611.474321
     294080      (remove)         2       no       no              no       harsono        nwchem  nwchem-791.nw Al27Cu27.out02 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Eric/Samsung/Harsono/Al27Cu27-model-2meta_stage  QWAIT:: 294079 ::QWAIT  1589493614.518695
     294081      (remove)         2       no       no              no       harsono        nwchem  nwchem-654.nw Al27Cu27.out03 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Eric/Samsung/Harsono/Al27Cu27-model-2meta_stage  QWAIT:: 294080 ::QWAIT  1589493617.634715
     294082      (remove)         0       no       no              no       harsono        nwchem  nwchem-923.nw Al27Cu27.out04 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Eric/Samsung/Harsono/Al27Cu27-model-2meta_stage  QWAIT:: 294081 ::QWAIT  1589493620.783683
     294083      (remove)         0       no       no              no       harsono        nwchem  nwchem-919.nw Al27Cu27.out05 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Eric/Samsung/Harsono/Al27Cu27-model-2meta_stage  QWAIT:: 294082 ::QWAIT  1589493627.106682
     294084      (remove)         0       no       no              no       harsono        nwchem  nwchem-659.nw Al27Cu27.out06 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Eric/Samsung/Harsono/Al27Cu27-model-2meta_stage  QWAIT:: 294083 ::QWAIT  1589493642.251826
     294092      (remove)         1       no       no              no       harsono        nwchem  nwchem-52.nw Cu74Ta80.out00 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Eric/Samsung/New/pspw_pbe_Cu74Ta80-meta-1  1589820776.131007
     294093      (remove)         2       no       no              no       harsono        nwchem  nwchem-659.nw Cu76Ta96.out00 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Eric/Samsung/New/pspw_pbe_Cu76Ta96-aimd-1  1589821845.816656
     294111      (remove)         1       no       no              no       harsono        nwchem  nwchem-757.nw NWChem Job #757 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Eric/Samsung/New/pspw_pbe_Cu53Ta47-meta-1  1590431438.397925
     666867      (remove)         1       no       no              no    dconstance        nwchem  nwchem-468.nw NWChem Job #468 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Duo/Fe-terminated-Hematite/O72Fe48-hema012-mulliken  1614848185.973196
     666868      (remove)         1       no       no              no    dconstance        nwchem  nwchem-162.nw NWChem Job #162 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Duo/Fe-terminated-Hematite/O72Fe48-hema104-gs-mulliken  1614848269.890376
     666869      (remove)         1       no       no              no    dconstance        nwchem  nwchem-130.nw NWChem Job #130 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Duo/Fe-terminated-Hematite/H32O88Fe48-hydro-012-mulliken  1614849349.529161
     668149      (remove)         1  running       no              no    dconstance        nwchem  nwchem-954.nw NWChem Job #954 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Duo/Fe-terminated-Hematite/O70Fe48-012    1617743173.442526
     668251      (remove)         1  running       no              no      aerosol2        nwchem  nwchem-753.nw Cu64.out00 curdir=erichome:/Projects/CCS/Cu-Slabs/Cu64-pspw-fractional/pspw-pbe-Cu64-3.62-d-2021-5-9  1620624786.293079
     668253      (remove)         1  running       no              no      aerosol5        nwchem  nwchem-694.nw Cu64.out00 curdir=erichome:/Projects/CCS/Cu-Slabs/Cu64-pspw-fractional/pspw-pbe-Cu64-3.50-d-2021-5-9  1620624899.967897
     668255      (remove)         1  running       no              no      aerosol7        nwchem  nwchem-510.nw Cu64.out00 curdir=erichome:/Projects/CCS/Cu-Slabs/Cu64-pspw-fractional/pspw-pbe-Cu64-3.80-d-2021-5-9  1620625008.511291
     668257      (remove)         1  running       no              no      aerosol6        nwchem  nwchem-442.nw Cu100.out00 curdir=erichome:/Projects/CCS/Cu-Slabs/Cu100-pspw/pspw-pbe-Cu100-3.68-d-2021-5-10  1620670381.759175