I encounted the error when i use the cryspy with QE6.8

[zbfjk]

Thank you for developing a so nice tool to predict the structure of crystals. I install the cryspy 0.10.0 and quantum espresso 6.8 on centos 7. The combo, pyxtal, pymatgen were also installed normally. But I can not run the QE_benzene_2_RS_mol example in the folder of cryspy. The cryspy can generate the structure of benzene, but when i run the command "./crpspy &" for the second time. The cryspy can not be running normally. In the file of ~/QE_benzene_2_RS_mol/work/000000/job_cryspy.e4000, I got this message "/var/spool/torque/mom_priv/jobs/4000.node01.SC:行8：pwscf.in: 没有那个文件或目录 sed: 无法读取 stat_job:没有那个文件或目录"

I want to know how to deal with this error.

[Tomoki-YAMASHITA]

Could you show me your job_cryspy file? The error message seems to say "pwscf.in was not found"

[zbfjk]

Thank you for your prompt reply. The content of my job_cryspy file is as follows:

!/bin/sh

$ -cwd

$ -V -S /bin/bash

$ -V -S /bin/zsh

$ -N bz_0

$ -pe smp 8

mpirun -np 20 /home/admin/software/qe/qe68/bin/pw.x < pwscf.in > pwscf.out

for QE

if [ -e "CRASH" ]; then exit 1 fi

sed -i -e '3 s/^.*$/done/' stat_job

By the way, the pwscf.in file was in the "~/work/000000/ " folder. And I can run the pwscf.in with QE6.8 normally

[zbfjk]

Thank you for your prompt reply. The content of my job_cryspy file is as follows:

!/bin/sh

$ -cwd

$ -V -S /bin/bash

$ -V -S /bin/zsh

$ -N bz_0

$ -pe smp 8

mpirun -np 20 /home/admin/software/qe/qe68/bin/pw.x < pwscf.in > pwscf.out

for QE if [ -e "CRASH" ]; then exit 1 fi

sed -i -e '3 s/^.*$/done/' stat_job

By the way, the pwscf.in file was in the "~/work/000000/ " folder. And I can run the pwscf.in with QE6.8 normally

[Tomoki-YAMASHITA]

CrySPY just carries out jobcmd jobfile in cryspy.in --> e.g. qsub job_cryspy. You can run pw.x with the pwscf.in using the command qsub job_cryspy in ~/work/000000/, can't you? I have no idea now.

The error message pointed out line 8: "mpirun -np 20 /home/admin/software/qe/qe68/bin/pw.x < pwscf.in > pwscf.out". There must be something wrong in this part.

[zbfjk]

Emmmm, I mean when i use the command "mpirun -np 20 /home/admin/software/qe/qe68/bin/pw.x < pwscf.in", the calculation can be preformed normally. when I use the absolute path of the "pwscf.in" file in job_cryspy, the calculation of quantum espresso can be performed normally. Maybe I need to read the code of cryspy.

[Tomoki-YAMASHITA]

Are there job_cryspy and pwscf.in files in ~/work/000000/ ? If so, please try the following:

cd ~/work/000000
qsub job_cryspy

I'm not sure if qsub is the right command your machine. It depends on your environment.

[zbfjk]

Thank you for your reply! I used "qsub job_cryspy" to submit the job_cryspy. It doesn't work. But my TORQUE can work well with Materials Studio. I don't know why this happens.

[Tomoki-YAMASHITA]

Perhaps there is something wrong in your job_cryspy.