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Re: [lammps-users] Fwd: Problem when building LAMMPS with USER-3SPN (external package)
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Re: [lammps-users] Fwd: Problem when building LAMMPS with USER-3SPN (external package)


From: Steve Plimpton <sjplimp@...24...>
Date: Mon, 14 Aug 2017 09:54:07 -0600

Generally, use reax/c instead of reax.

I think the compile error with both reax/c and mscg has been
fixed in the most current patch release by Axel.

Steve

On Sun, Aug 13, 2017 at 12:07 PM, A. M.M <alaa.murar@...24...> wrote:
بسم الله الرحمن الرحيم

Thanks for your replay.

I have another question which is:

Are REAX and REAXC packages do the same work ? which are better ?

I compiled LAMMPS using REAXC and REAX with MSCG, but there is a problem that there is a variable defined as a double in REAXC and as a float in MSCG ( the same variable ) and this issue terminated the compilation process, I solved it by change float to double, did this affect the results of these packages ?

Thanks

Alaa Murrar

2017-08-08 22:15 GMT+03:00 Axel Kohlmeyer <akohlmey@...24...>:


On Tue, Aug 8, 2017 at 2:53 PM, A. M.M <alaa.murar@...24...> wrote:
بسم الله الرحمن الرحيم

Hello,

I downloaded the USER-3SPN package from the Institute for Molecular Engineering website
(url: https://ime.uchicago.edu/de_pablo_lab/research/dna_folding_and_hybridization/3spn.2/)
and I read the documentation that came within it and I followed the commands given to build LAMMPS with this package.

I have the latest stable version of LAMMPS which lammps-31Mar2017

I copied the USER-3SPN folder to mylammps/src dir.
then I turned to mylammps/src dir and typed
cd STUBS
make
cd ..
make yes-MOLECULE
make yes-CLASS2
make yes-USER-MISC
make yes-KSPACE
make yes-USER-3SPN2
and then I turned to make folder and copied makefile.serial to mine subdir. and
modified it to include the FFTW3 LIB. linker and renamed it to makefile.aserial and returned to src dir and typed
make aserial

but I got an error which is

***
../dihedral_3spn2.cpp: In member function ‘virtual void LAMMPS_NS::Dihedral3spn2::coeff(int, char**)’:
../dihedral_3spn2.cpp:299:52: error: no matching function for call to ‘LAMMPS_NS::Force::bounds(char*&, int&, int&, int&)’
   force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi);
***

and the compilation was terminated.

it is clear that the error because this package was not updated in order to fit the newest versions of LAMMPS program, but I sent to you hoping that I will find someone who dealt with this external package and has the solution.

​how about you compare the line of the code (i.e. line 299 in file dihedral_3spn2.cpp) with some similar looking line in one of the other dihedral styles (i.e. a call to force->bounds()). chances are good, that you can estimate yourself, what the changes should be.​

axel.

 

Thank you.

Alaa Murrar

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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

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