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Re: [lammps-users] Some questions ?
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Re: [lammps-users] Some questions ?

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sun, 13 Aug 2017 16:52:40 -0400

On Sun, Aug 13, 2017 at 4:33 PM, A. M.M <alaa.murar@...24...> wrote:
بسم الله الرحمن الرحيم

I have some question which are:

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

2. 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 ?

​this is a bad change. the correct bugfix is included in LAMMPS version 10 Aug 2017​ and later.

3. If I build LAMMPS with all packages except GPU And KOKKOS and get the executable file, can I run it in other computer without install any packages or library that are needed when I build the LAMMPS ? and does this correct with GPU and KOKKOS packages ?

​you can see which (external) libraries your executable requires by using the ldd command (e.g. ldd ./lmp_mpi)
this displays a list of shared libraries/objects that the executable depends on. they all have to be present in a compatible version on the second machine, if you compile on the first. most of the time, this is not the case.

as an example, here is what i get on my machine:

[akohlmey@...501...6... src]$ ldd ./lmp_mpi (0x00007ffeb75c9000) => /lib64/ (0x00007f7ad51ea000) => /lib64/ (0x00007f7ad4fe6000) => /lib64/ (0x00007f7ad4ba5000) => /lib64/ (0x00007f7ad4987000) => /lib64/ (0x00007f7ad4784000) => /usr/lib64/mpich/lib/ (0x00007f7ad1379000) => /usr/lib64/mpich/lib/ (0x00007f7ad1158000) => /usr/lib64/mpich/lib/ (0x00007f7ad0cc3000) => /lib64/ (0x00007f7ad093b000) => /lib64/ (0x00007f7ad0632000) => /lib64/ (0x00007f7ad041b000) => /lib64/ (0x00007f7ad0055000) => /lib64/ (0x00007f7acfe15000)
/lib64/ (0x00007f7ad551b000) => /usr/lib64/mpich/lib/ (0x00007f7acfbf3000) => /usr/lib64/mpich/lib/ (0x00007f7acf713000) => /lib64/ (0x00007f7acf4fd000) => /lib64/ (0x00007f7acf27f000) => /lib64/ (0x00007f7acf015000) => /lib64/ (0x00007f7acee0d000) => /lib64/ (0x00007f7acebe8000) => /lib64/ (0x00007f7ace9cb000) => /lib64/ (0x00007f7ace79e000) => /lib64/ (0x00007f7ace590000) => /lib64/ (0x00007f7ace344000) => /lib64/ (0x00007f7ace11d000) => /lib64/ (0x00007f7acddf1000) => /lib64/ (0x00007f7acdbc1000) => /lib64/ (0x00007f7acd9bd000) => /lib64/ (0x00007f7acd7b8000) => /lib64/ (0x00007f7acd579000) => /lib64/ (0x00007f7acd32c000) => /lib64/ (0x00007f7acd046000) => /lib64/ (0x00007f7acce15000) => /lib64/ (0x00007f7accc11000) => /lib64/ (0x00007f7acca02000) => /lib64/ (0x00007f7acc7af000) => /lib64/ (0x00007f7acc47f000) => /lib64/ (0x00007f7acc20d000) => /lib64/ (0x00007f7acbdac000) => /lib64/ (0x00007f7acbb9d000) => /lib64/ (0x00007f7acb999000) => /lib64/ (0x00007f7acb77e000) => /lib64/ (0x00007f7acb561000) => /lib64/ (0x00007f7acb33a000) => /lib64/ (0x00007f7acb104000) => /lib64/ (0x00007f7acae92000) => /lib64/ (0x00007f7acac8f000)




Alaa Murrar

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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.