This commit is contained in:
JeshuaRen 2025-08-11 10:11:16 +08:00
parent 62e3611a0e
commit 1c9ec6dcd4
3 changed files with 32 additions and 30 deletions

View File

@ -1,33 +1,32 @@
{
"userID": 53,
"jobSetInfo": {
"jobs": [
{
"localJobID": "1",
"type": "HPC",
"name": "vasp_04161559", //
"clusterId": "1830873578531228942",
"backend": "slurm",
"app": "vasp",
"operateType": "",
"parameters": {
"hpcBindingFiles": [
{
"paramName": "scriptDir",
"objectID": 110964
}
],
"partition": "ft_test",
"ntasks": "1",
"nodes": "1"
},
"scriptContent": "#!/bin/bash\n\n#SBATCH --job-name=test_vasp\n#SBATCH --output=%x_%j.out\n#SBATCH --error=%x_%j.err\n#SBATCH --partition=ft_test\n#SBATCH --ntasks=32\n#SBATCH --nodes=2\n\nmodule load mpich/mpi-x\ncd test_xunfei\n\n\nlog() {\n local level=$1\n local message=$2\n local timestamp=$(date '+%Y-%m-%d %H:%M:%S')\n echo \"[$timestamp] [$level] $message\" | tee -a $LOGFILE\n}\n\nLOGFILE=\"run.log\"\n\nset -e\ntrap 'log \"ERROR\" \"脚本在第 $LINENO 行退出。\"; exit 1;' ERR\n\nlog \"INFO\" \"作业开始\"\n\n# 定义计算步骤\nSTEPS=(\"relax\" \"scf\" \"band\")\nVASP_CMD=\"yhrun --mpi=pmix /vol8/appsoftware/VASP/vasp.5.4.4/bin/vasp_std\"\n\n# 创建目录\nfor step in \"${STEPS[@]}\"; do\n mkdir -p $step\ndone\n\n# 步骤 1: Relax 计算\nlog \"INFO\" \"开始relax计算\"\ncp ../INCAR_relax relax/INCAR\ncp ../KPOINTS_relax relax/KPOINTS\ncp ../POSCAR relax/POSCAR\ncp ../POTCAR relax/POTCAR\ncd relax\n$VASP_CMD || { log \"ERROR\" \"Relax 计算失败\"; exit 1; }\nlog \"INFO\" \"relax计算完成\"\ncd ../\n\n# 步骤 2: SCF 计算\nlog \"INFO\" \"开始scf计算\"\ncp ../relax/CONTCAR scf/POSCAR\ncp ../INCAR_scf scf/INCAR\ncp ../KPOINTS_scf scf/KPOINTS\ncp ../POTCAR scf/POTCAR\ncd scf\n$VASP_CMD || { log \"ERROR\" \"SCF 计算失败\"; exit 1; }\nlog \"INFO\" \"scf计算完成\"\ncd ../\n\n# 步骤 3: band 计算\nlog \"INFO\" \"开始band计算\"\ncp ../INCAR_band band/INCAR\ncp ../KPOINTS_band band/KPOINTS\ncp ../scf/POTCAR band/POTCAR\ncp ../scf/POSCAR band/POSCAR\ncp ../scf/WAVECAR band/WAVECAR\ncp ../scf/CHGCAR band/CHGCAR\ncd band\n$VASP_CMD || { log \"ERROR\" \"Band 计算失败\"; exit 1; }\nlog \"INFO\" \"band计算完成\"\n\nlog \"INFO\" \"作业结束\"\n"
},
{
"localJobID": "4",
"type": "DataReturn",
"targetLocalJobID": "1"
}
"userID": 70,
"name": "model-072901",
"dataType": "model",
"packageID": 0,
"uploadPriority": {
"type": "specify",
"clusters": [
"1790300942428540928"
]
},
"bindingInfo": {
"clusterIDs": [
"1790300942428540928"
],
"name": "model-072901",
"category": "",
"type": "model",
"imageID": "",
"bias": [],
"region": [],
"chip": [
"GPU"
],
"selectedCluster": [],
"modelType": "image_classification",
"env": "pytorch",
"version": "",
"packageID": 0,
"points": 0
}
}
}

1
go.mod
View File

@ -61,6 +61,7 @@ require (
github.com/jinzhu/inflection v1.0.0 // indirect
github.com/jinzhu/now v1.1.5 // indirect
github.com/jtolds/gls v4.20.0+incompatible // indirect
github.com/karlseguin/ccache v2.0.3+incompatible // indirect
github.com/kevinburke/ssh_config v1.2.0 // indirect
github.com/pjbgf/sha1cd v0.3.2 // indirect
github.com/pkg/errors v0.9.1 // indirect

2
go.sum
View File

@ -306,6 +306,8 @@ github.com/jstemmer/go-junit-report v0.0.0-20190106144839-af01ea7f8024/go.mod h1
github.com/jstemmer/go-junit-report v0.9.1/go.mod h1:Brl9GWCQeLvo8nXZwPNNblvFj/XSXhF0NWZEnDohbsk=
github.com/jtolds/gls v4.20.0+incompatible h1:xdiiI2gbIgH/gLH7ADydsJ1uDOEzR8yvV7C0MuV77Wo=
github.com/jtolds/gls v4.20.0+incompatible/go.mod h1:QJZ7F/aHp+rZTRtaJ1ow/lLfFfVYBRgL+9YlvaHOwJU=
github.com/karlseguin/ccache v2.0.3+incompatible h1:j68C9tWOROiOLWTS/kCGg9IcJG+ACqn5+0+t8Oh83UU=
github.com/karlseguin/ccache v2.0.3+incompatible/go.mod h1:CM9tNPzT6EdRh14+jiW8mEF9mkNZuuE51qmgGYUB93w=
github.com/kevinburke/ssh_config v1.2.0 h1:x584FjTGwHzMwvHx18PXxbBVzfnxogHaAReU4gf13a4=
github.com/kevinburke/ssh_config v1.2.0/go.mod h1:CT57kijsi8u/K/BOFA39wgDQJ9CxiF4nAY/ojJ6r6mM=
github.com/kisielk/errcheck v1.5.0/go.mod h1:pFxgyoBC7bSaBwPgfKdkLd5X25qrDl4LWUI2bnpBCr8=