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Please help: File "/deepmd-kit/lib/python3.11/site-packages/dpgen/data/gen.py", line 680, in make_scale raise RuntimeError( RuntimeError: not file %s, vasp relaxation should be run before scale poscar
#1440
When I ran dpgen to do init_bulk, I used the official example( a gas phase methane molecule) to test. My submission script dpgen.sh‘s content is as follows :
#!/bin/sh
-- ab2 --
#BSUB -J test
-- specify queue –
#BSUB -q normal
-- number of processors --
#BSUB -n 10
--Specify the output and error file. %J is the job-id --
-- -o and -e mean append, -oo and -eo mean overwrite --
#BSUB -oo test%J.out
#BSUB -eo test%J.err
>>> conda initialize >>>
!! Contents within this block are managed by 'conda init' !!
__conda_setup="$('/deepmd-kit/bin/conda' 'shell.bash' 'hook' 2> /dev/null)"
if [ $? -eq 0 ]; then
eval "$__conda_setup"
else
if [ -f "/deepmd-kit/etc/profile.d/conda.sh" ]; then
. "deepmd-kit/etc/profile.d/conda.sh"
else
export PATH="deepmd-kit/bin:$PATH"
fi
fi
unset __conda_setup
<<< conda initialize <<<
dpgen init_bulk param.json
~
Then the error is :
Traceback (most recent call last):
File "/deepmd-kit/lib/python3.11/site-packages/dpgen/data/gen.py", line 678, in make_scale
assert os.path.isfile(pos_src)
AssertionError
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/deepmd-kit/bin/dpgen", line 8, in
sys.exit(main())
^^^^^^
File "deepmd-kit/lib/python3.11/site-packages/dpgen/main.py", line 255, in main
args.func(args)
File "pyhon3.11/site-packages/dpgen/data/gen.py", line 1558, in gen_init_bulk
make_scale(jdata)
File "deepmd-kit/lib/python3.11/site-packages/dpgen/data/gen.py", line 680, in make_scale
raise RuntimeError(
RuntimeError: not file %s, vasp relaxation should be run before scale poscar
~
I have seen the issue writen here two years ago with the same question , it seems he or she used mpirun, but I didn't use it. So how to solve this problem?
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-
When I ran dpgen to do init_bulk, I used the official example( a gas phase methane molecule) to test. My submission script dpgen.sh‘s content is as follows :
#!/bin/sh
-- ab2 --
#BSUB -J test
-- specify queue –
#BSUB -q normal
-- number of processors --
#BSUB -n 10
--Specify the output and error file. %J is the job-id --
-- -o and -e mean append, -oo and -eo mean overwrite --
#BSUB -oo test%J.out
#BSUB -eo test%J.err
>>> conda initialize >>>
!! Contents within this block are managed by 'conda init' !!
__conda_setup="$('/deepmd-kit/bin/conda' 'shell.bash' 'hook' 2> /dev/null)"
if [ $? -eq 0 ]; then
eval "$__conda_setup"
else
if [ -f "/deepmd-kit/etc/profile.d/conda.sh" ]; then
. "deepmd-kit/etc/profile.d/conda.sh"
else
export PATH="deepmd-kit/bin:$PATH"
fi
fi
unset __conda_setup
<<< conda initialize <<<
dpgen init_bulk param.json
~
Then the error is :
Traceback (most recent call last):
File "/deepmd-kit/lib/python3.11/site-packages/dpgen/data/gen.py", line 678, in make_scale
assert os.path.isfile(pos_src)
AssertionError
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/deepmd-kit/bin/dpgen", line 8, in
sys.exit(main())
^^^^^^
File "deepmd-kit/lib/python3.11/site-packages/dpgen/main.py", line 255, in main
args.func(args)
File "pyhon3.11/site-packages/dpgen/data/gen.py", line 1558, in gen_init_bulk
make_scale(jdata)
File "deepmd-kit/lib/python3.11/site-packages/dpgen/data/gen.py", line 680, in make_scale
raise RuntimeError(
RuntimeError: not file %s, vasp relaxation should be run before scale poscar
~
I have seen the issue writen here two years ago with the same question , it seems he or she used mpirun, but I didn't use it. So how to solve this problem?
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