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Dear pwscf users,<br>
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).<br>
<br>
If I type "make plumed", espresso automatically download and integrate into the program the old plumed 1.3, with outdated input and features.<br>
<br>
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):<br>
<br>
<p dir="ltr" id="docs-internal-guid-fdfdb5ad-bf74-8081-45f2-0be7bdb12dd6" style="line-height:1.38; margin-top:0pt; margin-bottom:0pt">
<span style="font-size:10.666666666666666px; font-family:Arial; color:#000000; background-color:transparent; font-weight:400; font-style:normal; font-variant:normal; text-decoration:none; vertical-align:baseline">1) amber14 </span><span style="font-size:10.666666666666666px; font-family:Arial; color:#000000; background-color:transparent; font-weight:400; font-style:normal; font-variant:normal; text-decoration:none; vertical-align:baseline">
</span><span style="font-size:10.666666666666666px; font-family:Arial; color:#000000; background-color:transparent; font-weight:400; font-style:normal; font-variant:normal; text-decoration:none; vertical-align:baseline">4) gromacs-5.0.4 7) namd-2.8</span></p>
<p dir="ltr" style="line-height:1.38; margin-top:0pt; margin-bottom:0pt"><span style="font-size:10.666666666666666px; font-family:Arial; color:#000000; background-color:transparent; font-weight:400; font-style:normal; font-variant:normal; text-decoration:none; vertical-align:baseline">2)
gromacs-4.5.7</span><span style="font-size:10.666666666666666px; font-family:Arial; color:#000000; background-color:transparent; font-weight:400; font-style:normal; font-variant:normal; text-decoration:none; vertical-align:baseline">
</span><span style="font-size:10.666666666666666px; font-family:Arial; color:#000000; background-color:transparent; font-weight:400; font-style:normal; font-variant:normal; text-decoration:none; vertical-align:baseline">5) gromacs-5.1.2 8) namd-2.9</span></p>
<p dir="ltr" style="line-height:1.38; margin-top:0pt; margin-bottom:0pt"><span style="font-size:10.666666666666666px; font-family:Arial; color:#000000; background-color:transparent; font-weight:400; font-style:normal; font-variant:normal; text-decoration:none; vertical-align:baseline">3)
gromacs-4.6.7</span><span style="font-size:10.666666666666666px; font-family:Arial; color:#000000; background-color:transparent; font-weight:400; font-style:normal; font-variant:normal; text-decoration:none; vertical-align:baseline">
</span><span style="font-size:10.666666666666666px; font-family:Arial; color:#000000; background-color:transparent; font-weight:400; font-style:normal; font-variant:normal; text-decoration:none; vertical-align:baseline">6) lammps-6Apr13 9) qespresso-5.0.2</span></p>
<p dir="ltr" style="line-height:1.38; margin-top:0pt; margin-bottom:0pt"><span style="font-size:10.666666666666666px; font-family:Arial; color:#000000; background-color:transparent; font-weight:400; font-style:normal; font-variant:normal; text-decoration:none; vertical-align:baseline">Choose
the best matching code/version:9</span></p>
<p dir="ltr" style="line-height:1.38; margin-top:0pt; margin-bottom:0pt"><span style="font-size:10.666666666666666px; font-family:Arial; color:#000000; background-color:transparent; font-weight:400; font-style:normal; font-variant:normal; text-decoration:none; vertical-align:baseline">MD
engine: qespresso-5.0.2</span></p>
<p dir="ltr" style="line-height:1.38; margin-top:0pt; margin-bottom:0pt"><span style="font-size:10.666666666666666px; font-family:Arial; color:#000000; background-color:transparent; font-weight:400; font-style:normal; font-variant:normal; text-decoration:none; vertical-align:baseline">PLUMED
location: /usr/local/lib/plumed</span></p>
<p dir="ltr" style="line-height:1.38; margin-top:0pt; margin-bottom:0pt"><span style="font-size:10.666666666666666px; font-family:Arial; color:#000000; background-color:transparent; font-weight:400; font-style:normal; font-variant:normal; text-decoration:none; vertical-align:baseline">diff
file: /usr/local/lib/plumed/patches/qespresso-5.0.2.diff</span></p>
<p dir="ltr" style="line-height:1.38; margin-top:0pt; margin-bottom:0pt"><span style="font-size:10.666666666666666px; font-family:Arial; color:#000000; background-color:transparent; font-weight:400; font-style:normal; font-variant:normal; text-decoration:none; vertical-align:baseline">sourcing
config file: /usr/local/lib/plumed/patches/qespresso-5.0.2.config</span></p>
<p dir="ltr" style="line-height:1.38; margin-top:0pt; margin-bottom:0pt"><span style="font-size:10.666666666666666px; font-family:Arial; color:#000000; background-color:transparent; font-weight:400; font-style:normal; font-variant:normal; text-decoration:none; vertical-align:baseline">ERROR:
Preliminary test not passed.</span></p>
<p dir="ltr" style="line-height:1.38; margin-top:0pt; margin-bottom:0pt"><span style="font-size:10.666666666666666px; font-family:Arial; color:#000000; background-color:transparent; font-weight:400; font-style:normal; font-variant:normal; text-decoration:none; vertical-align:baseline">It
seems that this is not qespresso-5.0.2, or you are in the wrong directory</span></p>
<p dir="ltr" style="line-height:1.38; margin-top:0pt; margin-bottom:0pt"><span style="font-size:10.666666666666666px; font-family:Arial; color:#000000; background-color:transparent; font-weight:400; font-style:normal; font-variant:normal; text-decoration:none; vertical-align:baseline">If
you are sure about what you are doing, use -f</span></p>
<p><br>
Using -f the result with the subsequent "make all" is:<br>
<br>
</p>
<p><span style="font-size:8pt">make[2]: Entering directory `/home/daniele/Programs/espresso-5.4.0/PW/src'</span><br style="font-size:8pt">
<span style="font-size:8pt">if test -n "" ; then \</span><br style="font-size:8pt">
<span style="font-size:8pt"> ( cd ../.. ; make || exit 1 ) ; fi</span><br style="font-size:8pt">
<span style="font-size:8pt">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</span><br style="font-size:8pt">
<span style="font-size:8pt">pwscf.f90:9.13:</span><br style="font-size:8pt">
<br style="font-size:8pt">
<span style="font-size:8pt">PROGRAM pwscf</span><br style="font-size:8pt">
<span style="font-size:8pt"> 1</span><br style="font-size:8pt">
<span style="font-size:8pt">pwscf.f90:40.25:</span><br style="font-size:8pt">
<br style="font-size:8pt">
<span style="font-size:8pt"> CALL plugin_forces()</span><br style="font-size:8pt">
<span style="font-size:8pt"> 2</span><br style="font-size:8pt">
<span style="font-size:8pt">Error: Two main PROGRAMs at (1) and (2)</span><br style="font-size:8pt">
<span style="font-size:8pt">make[2]: *** [pwscf.o] Error 1</span><br style="font-size:8pt">
<span style="font-size:8pt">make[2]: Leaving directory `/home/daniele/Programs/espresso-5.4.0/PW/src'</span><br style="font-size:8pt">
<span style="font-size:8pt">make[1]: *** [pw] Error 1</span><br style="font-size:8pt">
<span style="font-size:8pt">make[1]: Leaving directory `/home/daniele/Programs/espresso-5.4.0/PW'</span><br style="font-size:8pt">
<span style="font-size:8pt">make: *** [pw] Error 1</span><br style="font-size:8pt">
</p>
<p><br>
</p>
Please, let met me know if it is possible to patch the latest espresso 5.4 with any plumed 2.0 version.<br>
<br>
Thanks for your attention.<br>
<br>
Daniele Ongari<br>
PhD candidate, LSMO, EPFL Sion, Switzerland
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