Commit 4392a5e6 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
Browse files

add smeagol test cases

parent 52786f60
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#!/bin/sh
#SBATCH -n 32
#SBATCH -t 30:00
#SBATCH -p debug
##SBATCH -U physics
##SBATCH --mem=100
mpirun -n 32 /projects/pi-ssanvito/parsons/drogheta/smeagol_acmol_soc_kshift_bond_currents/Smeagol/Src/smeagol-1.2_acmol/Src/smeagol-1.2_csg < input.fdf > Au.out
6
Au 0.853483 1.478277 0.000000
Au 3.413937 0.000000 0.000000
Au 0.000000 0.000000 2.414000
Au 2.560449 1.478277 2.414000
Au 1.706973 0.000000 4.828000
Au 4.267422 1.478277 4.828000
This source diff could not be displayed because it is too large. You can view the blob instead.
6
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4 -0.011589 0.000441 -0.241619
5 0.011402 -0.000036 0.241855
6 0.011517 0.000447 0.241605
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176
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9.677102368 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 5.587166487 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.000000000 13.685402049 0.000000000 0.000000000 0.000000000
6
1 79 1.612849765 2.793539780 0.000000000 0.000000000 0.000000000 0.000000000
1 79 6.451408508 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
1 79 0.000000000 0.000000000 4.561800683 0.000000000 0.000000000 0.000000000
1 79 4.838549294 2.793539780 4.561800683 0.000000000 0.000000000 0.000000000
1 79 3.225712758 0.000000000 9.123601366 0.000000000 0.000000000 0.000000000
1 79 8.064262052 2.793539780 9.123601366 0.000000000 0.000000000 0.000000000
Allocation summary at 2016/07/12 18:29:41.470 +01:00
Present memory allocation: 0.000000 Mbyte
Maximum memory allocation: 0.000000 Mbyte
Occurred after allocating:
In routine:
Present memory all nodes : 0.000000 Mbyte
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