Commit c28af8be by Passerone

### Exercise 12

parent 6e8c6651
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 ************* ******** *********** ************* ********************** **** **** **** *********** ******** **** ******* **** ******* **** ******* **** **** **** **** **** **** **** ********** **** **** **** ******** **** FRONTIERS IN SIMULATION TECHNOLOGY C.J. Mundy, S. Balasubramanian, Ken Bagchi, J. Hutter, Ari Seitsonen IFW Kuo, T. Laino, J. VandeVondele Version 1.0 EWALD| not used CHARGE_INFO| Total Charge of the Classical System: 0.000000 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 FORCEFIELD| All missing parameters will not contribute to the potential energy! FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters SPLINE_INFO| Generating 6 splines for NONBONDED14 interactions Due to 3 different atomic kinds ...1 ...2 ...3 ...4 ...5 ...6 SPLINE_INFO| Number of unique splines computed: 1 SPLINE_INFO| Done SPLINE_INFO| Generating 6 splines for NONBONDED interactions Due to 3 different atomic kinds ...1 ...2 ...3 ...4 ...5 ...6 SPLINE_INFO| Number of unique splines computed: 4 SPLINE_INFO| Done ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.247359957392391 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.249417946070352 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.247641559410454 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.247827773427474 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.248022083373328 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.248419225336647 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.248950855189420 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.248916095679164 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.248842755288649 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.248786562065092 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.248718291425803 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.248687566965117 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.248734113838097 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.248880994556714 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.249100322442587 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.249696445091928 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.250246525501638 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.250361307362795 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.250572184841502 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.250758043102380 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251195929978110 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251340478366188 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251267719056202 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251248515561372 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251241660363618 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251264410261129 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251348214370239 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251395432700150 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251461893718428 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251573558002178 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251672591917028 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251789409624323 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251716132890181 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251722605376884 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251702279851798 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251676299104616 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251649566945474 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251659584351827 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251683527632864 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251705892982457 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251725353199305 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251740882981736 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251731262894211 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251728823250403 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251716188503849 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251685243042147 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251645282447086 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251638096216965 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251639539197015 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): -83.251639539197015
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 Batch Job Summary Report for Job "STM_1" (14114528) on daint ----------------------------------------------------------------------------------------------------- Submit Eligible Start End Elapsed Timelimit ------------------- ------------------- ------------------- ------------------- ---------- ---------- 2019-05-20T11:23:32 2019-05-20T11:23:32 2019-05-20T11:25:40 2019-05-20T11:51:30 00:25:50 04:20:00 ----------------------------------------------------------------------------------------------------- Username Account Partition NNodes Energy ---------- ---------- ---------- ------ -------------- cpi s904 normal 27 8.46M joules This job did not utilize any GPUs ---------------------------------------------------------- Scratch File System Files Quota -------------------- ---------- ---------- /scratch/snx3000 69212 1000000
 !!! Generated by AiiDA !!! &FORCE_EVAL &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT &MGRID CUTOFF 600 NGRIDS 5 &END MGRID POTENTIAL_FILE_NAME POTENTIAL &PRINT &V_HARTREE_CUBE FILENAME HART STRIDE 2 2 2 &END V_HARTREE_CUBE &END PRINT &QS EPS_DEFAULT 1.0E-14 EXTRAPOLATION ASPC EXTRAPOLATION_ORDER 3 METHOD GPW &END QS # RESTART_FILE_NAME ../PROJ-RESTART.wfn &SCF ADDED_MOS 385 CHOLESKY INVERSE &DIAGONALIZATION &END DIAGONALIZATION EPS_SCF 1.0E-6 MAX_SCF 1000 &MIXING ALPHA 0.1 BETA 1.5 METHOD BROYDEN_MIXING NBROYDEN 8 &END MIXING &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 15 &END OUTER_SCF &PRINT &RESTART ADD_LAST NUMERIC &EACH GEO_OPT 1 QS_SCF 0 &END EACH FILENAME RESTART &END RESTART &RESTART_HISTORY OFF &END RESTART_HISTORY &END PRINT SCF_GUESS ATOMIC &SMEAR ELECTRONIC_TEMPERATURE 300 METHOD FERMI_DIRAC &END SMEAR &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT METHOD Quickstep &SUBSYS &CELL ABC [angstrom] 62.448455 20.602647 40 &END CELL &KIND Au BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q11 &END KIND &KIND Br BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q7 &END KIND &KIND C BASIS_SET TZV2P-MOLOPT-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND H BASIS_SET TZV2P-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END KIND &TOPOLOGY &CENTER_COORDINATES &END CENTER_COORDINATES COORDINATE xyz COORD_FILE_NAME p.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL &GLOBAL &DBCSR USE_MPI_ALLOCATOR .FALSE. &END DBCSR ELPA_KERNEL AUTO EXTENDED_FFT_LENGTHS PREFERRED_DIAG_LIBRARY ELPA PRINT_LEVEL LOW PROJECT PROJ RUN_TYPE ENERGY WALLTIME 69840 &END GLOBAL
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