[Pw_forum] Patching espresso 5.4.0 with plumed 2.0

Ongari Daniele daniele.ongari at epfl.ch
Wed Jul 6 11:35:03 CEST 2016

Dear pwscf users,
I would like to patch the latest version of quantum espresso 5.4 with Plumed 2.0 (the latest version in this case is Plumed 2.2.3).

If I type "make plumed", espresso automatically download and integrate into the program the old plumed 1.3, with outdated input and features.

If I install plumed 2.0 ( I used 2.2.2 version) and I try to patch espresso 5.4 I get ("$plumed patch -p" in the espresso-5.4.0 folder):

1) amber14        4) gromacs-5.0.4    7) namd-2.8

2) gromacs-4.5.7    5) gromacs-5.1.2    8) namd-2.9

3) gromacs-4.6.7    6) lammps-6Apr13    9) qespresso-5.0.2

Choose the best matching code/version:9

MD engine: qespresso-5.0.2

PLUMED location: /usr/local/lib/plumed

diff file: /usr/local/lib/plumed/patches/qespresso-5.0.2.diff

sourcing config file: /usr/local/lib/plumed/patches/qespresso-5.0.2.config

ERROR: Preliminary test not passed.

It seems that this is not qespresso-5.0.2, or you are in the wrong directory

If you are sure about what you are doing, use -f

Using -f the result with the subsequent "make all" is:

make[2]: Entering directory `/home/daniele/Programs/espresso-5.4.0/PW/src'
if test -n "" ; then \
    ( cd ../.. ; make  || exit 1 ) ; fi
mpif90 -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW3 -D__MPI -D__PARA   -I../../iotk/src -I../../Modules -I../../FFTXlib -I../../LAXlib -c pwscf.f90


     CALL plugin_forces()
Error: Two main PROGRAMs at (1) and (2)
make[2]: *** [pwscf.o] Error 1
make[2]: Leaving directory `/home/daniele/Programs/espresso-5.4.0/PW/src'
make[1]: *** [pw] Error 1
make[1]: Leaving directory `/home/daniele/Programs/espresso-5.4.0/PW'
make: *** [pw] Error 1

Please, let met me know if it is possible to patch the latest espresso 5.4 with any plumed 2.0 version.

Thanks for your attention.

Daniele Ongari
PhD candidate, LSMO, EPFL Sion, Switzerland

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