Some questions ?

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1

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 ?

  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 ?

Thanks

Alaa Murrar

2

بسم الله الرحمن الرحيم

I have some question which are:

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

http://lammps.sandia.gov/doc/pair_reax.html
​​http://lammps.sandia.gov/doc/pair_reaxc.html

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:

[[email protected]... src]$ ldd ./lmp_mpi
linux-vdso.so.1 (0x00007ffeb75c9000)
libgfortran.so.3 => /lib64/libgfortran.so.3 (0x00007f7ad51ea000)
libdl.so.2 => /lib64/libdl.so.2 (0x00007f7ad4fe6000)
libpython2.7.so.1.0 => /lib64/libpython2.7.so.1.0 (0x00007f7ad4ba5000)
libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f7ad4987000)
libutil.so.1 => /lib64/libutil.so.1 (0x00007f7ad4784000)
libnetcdf.so.11 => /usr/lib64/mpich/lib/libnetcdf.so.11 (0x00007f7ad1379000)
libmpicxx.so.12 => /usr/lib64/mpich/lib/libmpicxx.so.12 (0x00007f7ad1158000)
libmpi.so.12 => /usr/lib64/mpich/lib/libmpi.so.12 (0x00007f7ad0cc3000)
libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00007f7ad093b000)
libm.so.6 => /lib64/libm.so.6 (0x00007f7ad0632000)
libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007f7ad041b000)
libc.so.6 => /lib64/libc.so.6 (0x00007f7ad0055000)
libquadmath.so.0 => /lib64/libquadmath.so.0 (0x00007f7acfe15000)
/lib64/ld-linux-x86-64.so.2 (0x00007f7ad551b000)
libhdf5_hl.so.10 => /usr/lib64/mpich/lib/libhdf5_hl.so.10
(0x00007f7acfbf3000)
libhdf5.so.10 => /usr/lib64/mpich/lib/libhdf5.so.10 (0x00007f7acf713000)
libz.so.1 => /lib64/libz.so.1 (0x00007f7acf4fd000)
libcurl.so.4 => /lib64/libcurl.so.4 (0x00007f7acf27f000)
libjpeg.so.62 => /lib64/libjpeg.so.62 (0x00007f7acf015000)
librt.so.1 => /lib64/librt.so.1 (0x00007f7acee0d000)
libnghttp2.so.14 => /lib64/libnghttp2.so.14 (0x00007f7acebe8000)
libidn2.so.0 => /lib64/libidn2.so.0 (0x00007f7ace9cb000)
libssh2.so.1 => /lib64/libssh2.so.1 (0x00007f7ace79e000)
libpsl.so.5 => /lib64/libpsl.so.5 (0x00007f7ace590000)
libssl3.so => /lib64/libssl3.so (0x00007f7ace344000)
libsmime3.so => /lib64/libsmime3.so (0x00007f7ace11d000)
libnss3.so => /lib64/libnss3.so (0x00007f7acddf1000)
libnssutil3.so => /lib64/libnssutil3.so (0x00007f7acdbc1000)
libplds4.so => /lib64/libplds4.so (0x00007f7acd9bd000)
libplc4.so => /lib64/libplc4.so (0x00007f7acd7b8000)
libnspr4.so => /lib64/libnspr4.so (0x00007f7acd579000)
libgssapi_krb5.so.2 => /lib64/libgssapi_krb5.so.2 (0x00007f7acd32c000)
libkrb5.so.3 => /lib64/libkrb5.so.3 (0x00007f7acd046000)
libk5crypto.so.3 => /lib64/libk5crypto.so.3 (0x00007f7acce15000)
libcom_err.so.2 => /lib64/libcom_err.so.2 (0x00007f7accc11000)
liblber-2.4.so.2 => /lib64/liblber-2.4.so.2 (0x00007f7acca02000)
libldap-2.4.so.2 => /lib64/libldap-2.4.so.2 (0x00007f7acc7af000)
libunistring.so.2 => /lib64/libunistring.so.2 (0x00007f7acc47f000)
libssl.so.10 => /lib64/libssl.so.10 (0x00007f7acc20d000)
libcrypto.so.10 => /lib64/libcrypto.so.10 (0x00007f7acbdac000)
libkrb5support.so.0 => /lib64/libkrb5support.so.0 (0x00007f7acbb9d000)
libkeyutils.so.1 => /lib64/libkeyutils.so.1 (0x00007f7acb999000)
libresolv.so.2 => /lib64/libresolv.so.2 (0x00007f7acb77e000)
libsasl2.so.3 => /lib64/libsasl2.so.3 (0x00007f7acb561000)
libselinux.so.1 => /lib64/libselinux.so.1 (0x00007f7acb33a000)
libcrypt.so.1 => /lib64/libcrypt.so.1 (0x00007f7acb104000)
libpcre.so.1 => /lib64/libpcre.so.1 (0x00007f7acae92000)
libfreebl3.so => /lib64/libfreebl3.so (0x00007f7acac8f000)

axel.