How to compile and use with quantum espresso？

[佐伯英紀]

Dear PLUMED user list,

I would like to use quantum espresso with plumed.
I performed the following steps.

1)    Install quantum espresso v6.2.0 (./configure with Blas, lapack and FFTW → make pw and cp)
2)    Install plumed v2.6.6 (refer to plumed manual : https://www.plumed.org/doc-v2.6/user-doc/html/index.html)
3)    Patch plumed (execute plumed patch -p in qe folder)
4)    Make input files (pw.in and plumed.dat)
5)    Execute pw.x -plumed < pw.in > pw.out.

From 1) to 3), there were no errors. However, I got no plumed output files(e.g. COLVAR) or errors in step 5).
Output files of pw(e.g. pw.out or files in outdir) were obtained and the calculation was normally done.
Additionally, I was able to use LAMMPS(3Mar20) patched with plumed, so I should have installed plumed without any probrems.
I don't understand why the plumed doesn't work.

I also tried compiling qe-v.6.2.0 with make plumed command (maybe plumed v1.3 ?).
However, I got error message
metadyn.c(1120): error: expected a declaration
  {
  ^
Is there something wrong with the procedure or compiler ?
Thank you for any help.

Best regards

Hidenori

[Giovanni Bussi]

Hi,

I guess you should patch qe (point 3) and then recompile it (point 1).

You can also see the workflow we used for testing that the installation procedure is working correctly here:

https://github.com/plumed/test-plumed-qe/blob/main/.github/workflows/ci.yml#L76-L91

Giovanni

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[佐伯英紀]

Dear Giovanni,

Thank you very much for your help.

I was able to confirm the operation of plumed with pw.x.

Sorry, I have one more thing to ask.

According to the following question 7 years ago, plumed2. does not support cp.x.

URL : https://lists.quantum-espresso.org/pipermail/users/2015-June/032466.html

Is it still unsupported? Would you please tell me if there is a way to use plumed with cp.x?

Regards,

Hidenori

2022年6月6日月曜日 18:25:47 UTC+9 giovann...@gmail.com:

[Giovanni Bussi]

No, it's not supported yet.

Giovanni

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[佐伯英紀]

Thank you.

I understand.

Regards,

Hidenori

2022年6月6日(月) 23:57 Giovanni Bussi <giovann...@gmail.com>:

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