ppis/run_temp_analysis.sh at main · pinedaps/ppis · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
#!/bin/bash

# Walltime HH:MM:SS
#SBATCH -t 00:05:00

# Job name and output files

#SBATCH -J 1AMM_T_analysis
#SBATCH -o %x_%j.out
#SBATCH -e %x_%j.err

# Resources request

#SBATCH -N 1
#SBATCH --ntasks-per-node=48

# NVIDIA A100 GPUs with AMD (Uncomment these line if GPU is needed)
##SBATCH -p gpua100

# Job notification (Uncomment these line if need)
##SBATCH --mail-user=sebastian.pineda_pineda@chem.lu.se
##SBATCH --mail-type=END # other optinal types:BEGIN,END,FAIL,REQUEUE,ALL

#######################################
# Log job resources and configuration
#######################################

echo "========================================"
echo "SLURM Job Information"
echo "========================================"
echo "Job ID: $SLURM_JOB_ID"
echo "Job Name: $SLURM_JOB_NAME"
echo "Job Submit Time: $(date)"
echo "User: $USER"
echo "Working Directory: $(pwd)"
echo ""
echo "========================================"
echo "CPU Configuration"
echo "========================================"
echo "Number of Nodes: $SLURM_NNODES"
echo "Tasks per Node: $SLURM_NTASKS_PER_NODE"
echo "Total Tasks: $SLURM_NTASKS"
echo "CPUs per Task: $SLURM_CPUS_PER_TASK"
echo "Walltime Limit: $SLURM_TIMELIMIT"
echo ""
echo "========================================"
echo "Node Information"
echo "========================================"
echo "Allocated Nodes: $SLURM_NODELIST"
echo ""
echo "========================================"
echo "Memory Configuration"
echo "========================================"
echo "Memory per Node: $SLURM_MEM_PER_NODE MB"
echo ""
echo "========================================"
echo "System Hardware Info"
echo "========================================"
lscpu | head -20
echo ""

module purge
module add GCCcore/12.3.0
module add Python/3.11.3

source ~/duello_env/bin/activate

OUTDIR="test"

#./T_analysis.sh --pH 7.1 --epsilon 0.8368 --temps 293 --pdb pdbs/1AMM --outdir $OUTDIR

./T_analysis.sh --pH 7.1 --epsilon 0.8368 --temps 293 --pdb pdbs/1AMM --outdir $OUTDIR

deactivate

#######################################
# Log final job statistics
#######################################

echo ""
echo "========================================"
echo "Job Completion Information"
echo "========================================"
echo "Job End Time: $(date)"
echo "Exit Status: $?"
echo ""
echo "Note: To get detailed CPU time and efficiency statistics after job completion,"
echo "run the following command with your job ID:"
echo "  seff $SLURM_JOB_ID"
echo ""
echo "This will show:"
echo "  - CPU Efficiency"
echo "  - Memory Usage"
echo "  - Allocated Resources"
echo "  - Actual Usage"
echo "========================================"

mv *.err *.out $OUTDIR