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Commit c28af8be authored by Passerone's avatar Passerone
Browse files

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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#!/bin/bash --login
#SBATCH --job-name="STM_1"
#SBATCH --nodes=27 # the number of ranks (total)
#SBATCH --ntasks-per-node=12 # the number of ranks per node
##SBATCH --ntasks-per-core=1 # enable this if you want hyperthreading
#SBATCH --cpus-per-task=1 # use this for threaded applications
#SBATCH --time=04:20:00
#SBATCH --constraint=gpu
#SBATCH --account=s904
##SBATCH --partition=normal
#SBATCH --output="c1"
module load daint-gpu
export CRAY_CUDA_MPS=1
module load CP2K
srun -n $SLURM_NTASKS --ntasks-per-node=$SLURM_NTASKS_PER_NODE -c $SLURM_CPUS_PER_TASK --cpu_bind=rank --hint=nomultithread cp2k.psmp -i cp2k.inp > cp2k.out
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Batch Job Summary Report for Job "TASK_0" (14085713) on daint
-----------------------------------------------------------------------------------------------------
Submit Eligible Start End Elapsed Timelimit
------------------- ------------------- ------------------- ------------------- ---------- ----------
2019-05-19T17:33:17 2019-05-19T17:33:17 2019-05-19T17:33:42 2019-05-19T17:36:42 00:03:00 00:20:00
-----------------------------------------------------------------------------------------------------
Username Account Partition NNodes Energy
---------- ---------- ---------- ------ --------------
cpi s904 normal 2 joules
----------------------------------------------------------
gpusecs maxgpusecs maxmem summem
------- ---------- ------------ ----------------
49 49 1781530624 3468689408
----------------------------------------------------------
Scratch File System Files Quota
-------------------- ---------- ----------
/scratch/snx3000 69262 1000000
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#!/bin/bash --login
#SBATCH --job-name="TASK_1"
#SBATCH --nodes=4 # the number of ranks (total)
#SBATCH --ntasks-per-node=12 # the number of ranks per node
##SBATCH --ntasks-per-core=1 # enable this if you want hyperthreading
#SBATCH --cpus-per-task=1 # use this for threaded applications
#SBATCH --time=00:20:00
#SBATCH --constraint=gpu
#SBATCH --account=s904
##SBATCH --partition=normal
#SBATCH --output="c1"
module load daint-gpu
export CRAY_CUDA_MPS=1
module load CP2K
srun -n $SLURM_NTASKS --ntasks-per-node=$SLURM_NTASKS_PER_NODE -c $SLURM_CPUS_PER_TASK --cpu_bind=rank --hint=nomultithread cp2k.psmp -i cp2k.inp > cp2k.out
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