update Occigen to use gcc6 and cmake16 for Gromacs20 requirements

Gromacs/compile.sh

@@ -13,7 +13,7 @@ Install_bin(){
 	install_dir=${software}/${version%%-*}
 	mkdir -p $install_dir
 	cd $software-${version%%-*}
-        rm -rf build
+  rm -rf build
   env > env_before_start.out 
 	mkdir build
 	cd build

Gromacs/machines/occigen-bdw/batch_large_BSG.slurm

@@ -2,14 +2,14 @@
 #SBATCH -J benchBSG
 #SBATCH -C BDW28
 #SBATCH -t 01:30:00
-#SBATCH --nodes=280
-#SBATCH --ntasks=560
-#SBATCH --ntasks-per-node=2
-#SBATCH --cpus-per-task=14
+#SBATCH --nodes=70
+#SBATCH --ntasks=280
+#SBATCH --ntasks-per-node=4
+#SBATCH --cpus-per-task=7
 #SBATCH --threads-per-core=1
 
 module purge
-module load  intel/18.1 intelmpi/2018.1.163 
+module load gcc/6.2.0 intel/18.1 intelmpi/2018.1.163 cmake/3.16.1
 
 export PATH=GROMACS_HOME/bin:$PATH
 export LD_LIBRARY_PATH=GROMACS_HOME/lib64:$LD_LIBRARY_PATH

Gromacs/machines/occigen-bdw/batch_large_ion_channel.slurm

@@ -9,7 +9,7 @@
 #SBATCH --threads-per-core=1
 
 module purge
-module load  intel/18.1 intelmpi/2018.1.163 
+module load gcc/6.2.0 intel/18.1 intelmpi/2018.1.163 cmake/3.16.1
 
 export PATH=GROMACS_HOME/bin:$PATH
 export LD_LIBRARY_PATH=GROMACS_HOME/lib64:$LD_LIBRARY_PATH

Gromacs/machines/occigen-bdw/batch_small_ion_channel.slurm

@@ -9,7 +9,7 @@
 #SBATCH --threads-per-core=1
 
 module purge
-module load  intel/18.1 intelmpi/2018.1.163 
+module load gcc/6.2.0 intel/18.1 intelmpi/2018.1.163 cmake/3.16.1
 
 export PATH=GROMACS_HOME/bin:$PATH
 export LD_LIBRARY_PATH=GROMACS_HOME/lib64:$LD_LIBRARY_PATH

Gromacs/machines/occigen-bdw/env_bench

@@ -7,7 +7,7 @@ export CFL_GROMACS_OPENMP=ON
 export CFL_GROMACS_GPU=OFF
 
 module purge
-module load intel/18.1 intelmpi/2018.1.163 cmake
+module load gcc/6.2.0 intel/18.1 intelmpi/2018.1.163 cmake/3.16.1
 
 export MPICC=mpiicc
 export MPIF90=mpiifort