add one sentence "#SBATCH -A TG-DMR160007"

[tfcao888666]

Hi All,
I want add subject name "#SBATCH -A TG-DMR160007" to the .sub file, so that I could submit job. Could you tell me how to add on the machine fille. Here is my machine. Thank you!
{
"deepmd_path": "/miniconda3/bin/dp",
"train_machine": {
"batch": "slurm",
"work_path" : "/expanse/lustre/scratch/tfcao/temp_project/batis3-dp/ini",
"_comment" : "that's all"
},
"train_resources": {
"numb_node": 1,
"task_per_node":64,
"partition" : "compute",
"exclude_list" : [],
"source_list": [ "/miniconda3/bin/activate" ],
"module_list": [ ],
"time_limit": "2:00:0",
"mem_limit": 32,
"_comment": "that's all"
},

"lmp_command":      "~/miniconda3/bin/lmp",
"model_devi_group_size":    1,
"_comment":         "model_devi on localhost",
"model_devi_machine":       {
    "batch": "slurm",
    "work_path" :   "/expanse/lustre/scratch/tfcao/temp_project/batis3-dp/ini",
    "_comment" :    "that's all"
},
"_comment": " if use GPU, numb_nodes(nn) should always be 1 ",
"_comment": " if numb_nodes(nn) = 1 multi-threading rather than mpi is assumed",
"model_devi_resources":     {
    "numb_node":    1,
    "task_per_node":64,
    "source_list":  ["~/miniconda3/bin/activate" ],
    "module_list":  [ ],
    "time_limit":   "2:00:0",
    "mem_limit":    32,
    "partition" : "compute",
    "_comment":     "that's all"
},

"_comment":         "fp on localhost ",
"fp_command":       "mpirun -np 64  /home/tfcao/vasp_bin/regular/vasp",
"fp_group_size":    1,
"fp_machine":       {
    "batch": "slurm",
    "work_path" :   "/expanse/lustre/scratch/tfcao/temp_project/batis3-dp/ini",
    "_comment" :    "that's all"
},
"fp_resources":     {
    "numb_node":    1,
    "task_per_node":64,
    "numb_gpu":     0,
    "exclude_list" : [],
    "source_list":  [],
    "module_list":  [],
    "with_mpi" : false,
    "time_limit":   "2:00:0",
    "partition" : "compute",
    "_comment":     "that's all"
},
"_comment":         " that's all "

}
~

Summary

Detailed Description

Further Information, Files, and Links

[njzjz]

See #367, and custom_flags is provided in #368.

[tfcao888666]

Hi Jinze, Thank you for the response. I have chance, " "deepmd_path": "~/miniconda3/bin/dp", "train_machine": { "batch": "slurm", "work_path" : "/expanse/lustre/scratch/tfcao/temp_project/batis3-dp/ini", "_comment" : "that's all" }, "train_resources": { "numb_node": 1, "task_per_node":64, "partition" : "compute", "exclude_list" : [], "source_list": [ "~/miniconda3/bin/activate" ], "module_list": [ ], * "custom_flags": ["TG-DMR160007"],* "time_limit": "2:00:0", "mem_limit": 32, "_comment": "that's all" }, "lmp_command": "~/miniconda3/bin/lmp", "model_devi_group_size": 1, "_comment": "model_devi on localhost", "model_devi_machine": { "batch": "slurm", "work_path" : "/expanse/lustre/scratch/tfcao/temp_project/batis3-dp/ini", "_comment" : "that's all" }, "_comment": " if use GPU, numb_nodes(nn) should always be 1 ", "_comment": " if numb_nodes(nn) = 1 multi-threading rather than mpi is assumed", "model_devi_resources": { "numb_node": 1, "task_per_node":64, "source_list": ["~/miniconda3/bin/activate" ], "module_list": [ ], "time_limit": "2:00:0", "mem_limit": 32, "partition" : "compute", * "custom_flags": ["TG-DMR160007"],* "_comment": "that's all" }, "_comment": "fp on localhost ", "fp_command": "mpirun -np 64 /home/tfcao/vasp_bin/regular/vasp", "fp_group_size": 1, "fp_machine": { "batch": "slurm", "work_path" : "/expanse/lustre/scratch/tfcao/temp_project/batis3-dp/ini", "_comment" : "that's all" }, "fp_resources": { "numb_node": 1, "task_per_node":64, "numb_gpu": 0, "exclude_list" : [], "source_list": [], "module_list": [], "with_mpi" : false, "time_limit": "2:00:0", "partition" : "compute", "_comment": "that's all" }, "_comment": " that's all " } " It seems that is does not work. Could you have a look? Thank you!

…

On Thu, Jul 1, 2021 at 5:03 PM Jinzhe Zeng ***@***.***> wrote: See #367 <#367>, and custom_flags is provided in #368 <#368>. — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub <#451 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AQHBQTANYPMXMKLZ4ZVQXC3TVT63LANCNFSM47VVMDOQ> .

[njzjz]

The correct one should be "-A TG-DMR160007" instead of "TG-DMR160007".

[tfcao888666]

Hi Jinze, It still does not work this is the final file "#!/bin/bash -l #SBATCH -N 1 #SBATCH --ntasks-per-node=64 #SBATCH -t 2:00:0 #SBATCH --partition=compute cd sys-0002-0002-0006 test $? -ne 0 && exit 1 if [ ! -f tag_0_finished ] ;then mpirun -np 64 /home/tfcao/vasp_bin/regular/vasp 1>> log 2>> err if test $? -ne 0; then exit 1; else touch tag_0_finished; fi fi cd /expanse/lustre/scratch/tfcao/temp_project/batis3-dp/ini/8078abd8-d0c7-4e26-9cec-f5e6ea0f4420 test $? -ne 0 && exit 1 wait touch 8078abd8-d0c7-4e26-9cec-f5e6ea0f4420_tag_finished ~ Here is the machine file. " "{ "deepmd_path": "~/miniconda3/bin/dp", "train_machine": { "batch": "slurm", "work_path" : "/expanse/lustre/scratch/tfcao/temp_project/batis3-dp/ini", "_comment" : "that's all" }, "train_resources": { "numb_node": 1, "task_per_node":64, "partition" : "compute", "exclude_list" : [], "source_list": [ "~/miniconda3/bin/activate" ], "module_list": [ ], "custom_flags": ["-A TG-DMR160007"], "time_limit": "2:00:0", "mem_limit": 32, "_comment": "that's all" }, "lmp_command": "~/miniconda3/bin/lmp", "model_devi_group_size": 1, "_comment": "model_devi on localhost", "model_devi_machine": { "batch": "slurm", "work_path" : "/expanse/lustre/scratch/tfcao/temp_project/batis3-dp/ini", "_comment" : "that's all" }, "_comment": " if use GPU, numb_nodes(nn) should always be 1 ", "_comment": " if numb_nodes(nn) = 1 multi-threading rather than mpi is assumed", "model_devi_resources": { "numb_node": 1, "task_per_node":64, "source_list": ["~/miniconda3/bin/activate" ], "module_list": [ ], "time_limit": "2:00:0", "mem_limit": 32, "partition" : "compute", "custom_flags": ["-A TG-DMR160007"], "_comment": "that's all" }, "_comment": "fp on localhost ", "fp_command": "mpirun -np 64 /home/tfcao/vasp_bin/regular/vasp", "fp_group_size": 1, "fp_machine": { "batch": "slurm", "work_path" : "/expanse/lustre/scratch/tfcao/temp_project/batis3-dp/ini", "_comment" : "that's all" }, "fp_resources": { "numb_node": 1, "task_per_node":64, "numb_gpu": 0, "exclude_list" : [], "source_list": [], "module_list": [], "with_mpi" : false, "time_limit": "2:00:0", "partition" : "compute", "_comment": "that's all" }, "_comment": " that's all " } "

…

On Thu, Jul 1, 2021 at 8:05 PM Jinzhe Zeng ***@***.***> wrote: The correct one should be "-A TG-DMR160007" instead of "TG-DMR160007". — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub <#451 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AQHBQTGDPXUCEGR6ZNKDDCTTVUUHBANCNFSM47VVMDOQ> .

[njzjz]

You added it to model_devi_resources but you are running a fp task?

[tfcao888666]

Hi Jinze， I changed it " "deepmd_path": "~/miniconda3/bin/dp", "train_machine": { "batch": "slurm", "work_path" : "/expanse/lustre/scratch/tfcao/temp_project/batis3-dp/ini", "_comment" : "that's all" }, "train_resources": { "numb_node": 1, "task_per_node":64, "partition" : "compute", "custom_flags": "-A TG-DMR160007", "exclude_list" : [], "source_list": [ "~/miniconda3/bin/activate" ], "module_list": [ ], "time_limit": "2:00:0", "mem_limit": 32, "_comment": "that's all" }, "lmp_command": "~/miniconda3/bin/lmp", "model_devi_group_size": 1, "_comment": "model_devi on localhost", "model_devi_machine": { "batch": "slurm", "custom_flags": "-A TG-DMR160007", "work_path" : "/expanse/lustre/scratch/tfcao/temp_project/batis3-dp/ini", "_comment" : "that's all" }, "_comment": " if use GPU, numb_nodes(nn) should always be 1 ", "_comment": " if numb_nodes(nn) = 1 multi-threading rather than mpi is assumed", "model_devi_resources": { "numb_node": 1, "task_per_node":64, "source_list": ["~/miniconda3/bin/activate" ], "module_list": [ ], "time_limit": "2:00:0", "mem_limit": 32, "partition" : "compute", "custom_flags": "-A TG-DMR160007", "_comment": "that's all" }, "_comment": "fp on localhost ", "fp_command": "mpirun -np 64 /home/tfcao/vasp_bin/regular/vasp", "fp_group_size": 1, "fp_machine": { "batch": "slurm", "custom_flags": "-A TG-DMR160007", "work_path" : "/expanse/lustre/scratch/tfcao/temp_project/batis3-dp/ini", "_comment" : "that's all" }, "fp_resources": { "numb_node": 1, "task_per_node":64, "numb_gpu": 0, "exclude_list" : [], "source_list": [], "module_list": [], "with_mpi" : false, "time_limit": "2:00:0", "partition" : "compute", "_comment": "that's all" }, "_comment": " that's all " } " And the code: " temp_exclude = "" for ii in res['exclude_list'] : temp_exclude += ii temp_exclude += "," temp_exclude = temp_exclude[:-1] ret += '#SBATCH --exclude=%s \n' % temp_exclude for flag in res.get('custom_flags', []): ret += '#SBATCH %s \n' % flag ret += "\n" " Could you help me check again! Thank you! Best regards!' Tengfei

…

On Thu, Jul 1, 2021 at 8:49 PM Jinzhe Zeng ***@***.***> wrote: You added it to model_devi_resources but you are running a fp task? — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub <#451 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AQHBQTBLRR2LOYIRXPWSSGTTVUZOLANCNFSM47VVMDOQ> .

[njzjz]

I don't understand your change... In #451 (comment), it seems that you only added it to model_devi_resources (but not fp_resources). However, you are running a fp task, right? You should add custom_flags: ["-A TG-DMR160007"] to fp_resources.

[tfcao888666]

Hi Jinzhe, I have figured out. Thank you!

…

On Thu, Jul 1, 2021 at 10:45 PM Jinzhe Zeng ***@***.***> wrote: I don't understand your change... In #451 (comment) <#451 (comment)>, it seems that you only added it to model_devi_resources (but not fp_resources). However, you are running a fp task, right? You should add custom_flags: ["-A TG-DMR160007"] to fp_resources. — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub <#451 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AQHBQTB22RCI6T2OYGJ56JDTVVHA3ANCNFSM47VVMDOQ> .