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

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8 changes: 1 addition & 7 deletions utils/r.abin → utils/run.abin.sh
Original file line number Diff line number Diff line change
Expand Up @@ -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}_$$
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11 changes: 1 addition & 10 deletions utils/r.terabin → utils/run.terachem_mpi_abin.sh
Original file line number Diff line number Diff line change
Expand Up @@ -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
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13 changes: 2 additions & 11 deletions utils/r.tcpbabin → utils/run.terachem_pb_abin.sh
Original file line number Diff line number Diff line change
@@ -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
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