exercises:2016_summer_school:gga
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exercises:2016_summer_school:gga [2016/08/23 06:46] – created ibethune | exercises:2016_summer_school:gga [2016/08/23 06:51] – ibethune | ||
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<code - job> | <code - job> | ||
#PBS -N mode1 | #PBS -N mode1 | ||
+ | #PBS -l select=2 | ||
+ | #PBS -l walltime=0: | ||
+ | #PBS -A y14 | ||
#PBS -j oe | #PBS -j oe | ||
- | #PBS -q dist_small | ||
- | #PBS -l nodes=4: | ||
- | #PBS -l walltime=10: | ||
- | #PBS -A cp2k2015 | ||
cd $PBS_O_WORKDIR | cd $PBS_O_WORKDIR | ||
+ | module load cp2k | ||
- | module purge | + | aprun -n 48 cp2k.popt -i mode1.inp -o mode1.out |
- | module load cp2k/2.6 | + | |
- | + | ||
- | prun cp2k.popt -i mode1.inp -o mode1.out | + | |
</ | </ | ||
Line 83: | Line 80: | ||
Create the .xyz files (check with vmd that they contain the right subsystems), | Create the .xyz files (check with vmd that they contain the right subsystems), | ||
- | After computing these input files, we analyze the results using a tool provided with cp2k '' | + | After computing these input files, we analyze the results using a tool provided with cp2k '' |
+ | |||
+ | < | ||
+ | ~$ module load cp2k | ||
+ | ~$ cp -r $CP2K/ | ||
+ | ~$ cd cubecruncher | ||
+ | ~$ module swap PrgEnv-cray PrgEnv-gnu | ||
+ | ~$ make | ||
+ | </ | ||
+ | |||
+ | Then run it as follows: | ||
< | < | ||
~$ cubecruncher.x -i MODE1-ELECTRON_DENSITY-1_0.cube -subtract MODE1_dye-ELECTRON_DENSITY-1_0.cube -o tmp.cube | ~$ cubecruncher.x -i MODE1-ELECTRON_DENSITY-1_0.cube -subtract MODE1_dye-ELECTRON_DENSITY-1_0.cube -o tmp.cube |
exercises/2016_summer_school/gga.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1