some problem about ‘adding a new collective variable’

[yy z]

• I want to write a new cv myself and add it to Plumed. 

  The CPP file is written using this link, 

https://www.plumed.org/doc-master/developer-doc/html/_adding_a_colvar.html.  Then put the CPP file in the path \plumed-2.7.2\src\colvar.  And then I recompiled lmp_mpi according to the following command, 

cd /mnt/d/lammps/lammps-7Aug19/src

sudo make lib-plumed args="-b"

sudo make yes-USER-PLUMED

sudo make mpi -j 100

sudo cp lmp_mpi /usr/local/bin

the plumed.dat file shows:

• An error is reported after running,

• 
  

•   

  • Do you have any opinion on this problem?

     

[Gareth Tribello]

Are you sure LAMMPS is not downloading its own version of PLUMED?  Check out the instructions page for installing LAMMPS and PLUMED here:

and make sure you are linking with the version you want.  I would use the cmake build system for LAMMPS and the -D DOWNLOAD_PLUMED=no option.

Alternatively, move your new cpp file to the directory your are running in and use the LOAD command to compile it into PLUMED at runtime.  See:

Good luck

Gareth

On 15 May 2023, at 08:13, yy z <yanyanz...@gmail.com> wrote:

• I want to write a new cv myself and add it to Plumed. 

  The CPP file is written using this link, 

https://www.plumed.org/doc-master/developer-doc/html/_adding_a_colvar.html.  Then put the CPP file in the path \plumed-2.7.2\src\colvar.  And then I recompiled lmp_mpi according to the following command, 

cd /mnt/d/lammps/lammps-7Aug19/src

sudo make lib-plumed args="-b"

sudo make yes-USER-PLUMED

sudo make mpi -j 100

sudo cp lmp_mpi /usr/local/bin

the plumed.dat file shows:<11.png>

• An error is reported after running,

• <222.png>
  

•   
  

  • Do you have any opinion on this problem?

     

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<222.png><11.png>

[Carlos Huang (cahz1307)]

Hi Gareth,

I've been trying to load a new cv Distance2.cpp using the LOAD command, but it's also not working for me. I'm getting the following error:

Distance2.cpp:22:10: fatal error: Colvar.h: No such file or directory
   22 | #include "Colvar.h"
      |          ^~~~~~~~~~
compilation terminated.

The Distance2.cpp is placed inside the directory I'm running the -plumed plumed.dat flag. I have also tried placing the Distance2.cpp in the /usr/local/plumed2.8.0/lib/plumed/src/colvar directory but it's empty with only the Template.cpp file inside. 

Best,

Carlos

[Giovanni Bussi]

You should replace

#include "Colvar.h"

with

#include "colvar/Colvar.h"

See how we do things in this regression test:

https://github.com/plumed/plumed2/blob/fff0fa5260aeec9a2dfcd6f56c4e36747d37afa8/regtest/basic/rt15/Distance2.cpp#L22-L23

Giovanni

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[Carlos Huang (cahz1307)]

Thanks Giovanni, that worked flawlessly.

Best,

Carlos