Rename r.abin to run.abin.sh (#191)

- remove some SGE-specific parameters
PHOTOX · Jan 6, 2025 · d703fb0 · d703fb0
1 parent 0750f7a
commit d703fb0
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Showing 3 changed files with 4 additions and 28 deletions.
diff --git a/utils/r.abin → utils/run.abin.sh b/utils/r.abin → utils/run.abin.sh
@@ -9,14 +9,8 @@
 
 set -euo pipefail
 
-# Example SGE params for PHOTOX clusters
+# SGE params for PHOTOX clusters
 #$ -cwd -notify
-#$ -q aq -pe shm 1
-
-# Example SLURM parameters
-#SBATCH --mem=1000
-#SBATCH --nodes=1
-#SBATCH --ntasks-per-node=1
 
 ### SETUP ###
 JOBNAME=ABIN_${JOB_ID}_$$

diff --git a/utils/r.terabin → utils/run.terachem_mpi_abin.sh b/utils/r.terabin → utils/run.terachem_mpi_abin.sh
@@ -4,17 +4,8 @@
 
 set -euo pipefail
 
-# Sample SGE Params on PHOTOX clusters
+# SGE Params on PHOTOX clusters
 #$ -V -cwd -notify
-#$ -l num_gpu=1
-#$ -pe shm 1 -q nq-gpu
-
-# Sample SLURM parameters
-#SBATCH --mem=10000
-#SBATCH --nodes=1
-#SBATCH --ntasks-per-node=1
-#SBATCH --cpus-per-task=1
-#SBATCH --gres=gpu:1
 
 # ABIN SETUP 
 ABIN_OUT=abin.out

diff --git a/utils/r.tcpbabin → utils/run.terachem_pb_abin.sh b/utils/r.tcpbabin → utils/run.terachem_pb_abin.sh
@@ -1,20 +1,11 @@
 #!/bin/bash
 # This is a sample script for launching an ABIN simulation
-# in cluster environments using TCPB TeraChem interface.
+# in cluster environments using Protocol Buffers (PB) TeraChem interface.
 
 set -uo pipefail
 
-# Sample SGE Params on PHOTOX clusters
+# SGE Params on PHOTOX clusters
 #$ -V -cwd -notify
-#$ -l num_gpu=1
-#$ -pe shm 1 -q nq-gpu
-
-# Sample SLURM parameters
-#SBATCH --mem=10000
-#SBATCH --nodes=1
-#SBATCH --ntasks-per-node=1
-#SBATCH --cpus-per-task=1
-#SBATCH --gres=gpu:1
 
 # ABIN SETUP 
 ABIN_OUT=abin.out