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--- tcr_sri001 [2020/04/26 20:54] – tmatejuk
+++ tcr_sri001 [2023/08/01 01:08] (current) – external edit 127.0.0.1
@@ Line 40: / Line 40: @@
 remember to end interactive session with ''exit'' command.
-If no errors occurred, compiled Quantum Espresso binaries are available in ''/home/users/${USER}/soft/gromacs2020.1/bin/'' .
+If no errors occurred, compiled GROMACS binaries are available in ''/home/users/${USER}/soft/gromacs2020.1/bin/'' .
 ==== sbatch example ====
+Use GROMACS 2020.1. This description assumes that path to binaries is ''/home/users/${USER}/soft/gromacs2020.1/bin'' . Use bellow ''gromacs-test.sbatch'' file to run computation.
+  #!/bin/bash -l
+  #SBATCH --job-name="gromacs-test_N2_n32"
+  #SBATCH --nodes=2                   # number of computing_nodes
+  #SBATCH --ntasks=32                 # number of CPU's ( 16*computing_nodes )
+  #SBATCH --mem-per-cpu=2G
+  #SBATCH --partition=short
+  #SBATCH --constraint=intel
+  #SBATCH --exclusive
+  #SBATCH --time=2:00:00
+  module load compilers/gcc-5.5.0
+  module load mpi/openmpi-x86_64
+  source /home/users/${USER}/soft/gromacs2020.1/bin/GMXRC
+  WORKDIR="/home/users/${USER}/soft_tests/gromacs_run_`date +%s`_${RANDOM}/"
+  mkdir -p ${WORKDIR}
+  #copy input files and pseudo files to ${WORKDIR}
+  cp /home/users/${USER}/downloads/gromacs2020.1_input_files/GROMACS_TestCaseA.tar.gz ${WORKDIR}
+  cd ${WORKDIR}
+  tar xzf GROMACS_TestCaseA.tar.gz
+  T1=`date +%s`
+  mpirun gmx_mpi mdrun -s ion_channel.tpr -maxh 0.50 -resethway -noconfout -nsteps 10000 -g logile
+  T2=`date +%s`
+  echo -e "stop ${T2}\t start ${T1}\t ${SLURM_NNODES}"
 ==== performance tests ====
-None. At this time.
+FIXME

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