Hi LAMMPS users,
The main objective of my project in this moment is to obtain the adsorption isotherms of different gases on different materials at different pressures.
I usually use Materials Studio, and in particular the Sorption package, but this software requires a very large calculation time to get a precise adsorption isotherm.
To improve this aspect, not ignoring the precision, LAMMPS has been recommended to me, I did some tests and some examples implemented in your code and I think that’s so …
Unfortunately I can not adsorb argon at 298 K at a pressure of 10 atm with the same parameters as a PCFF force field (sigma = 3.84, epsilon = 0.2464) on a PAF-304.
I attach the input file. the .txt gas file, the .data matrix file and the output file. Within the .data as I read in some discussion on the mailing list, I have already inserted an argon molecule to facilitate adsorption.
Calculation stops without any apparent error messages.
Any ideas what am i doing wrong? I would appreciate all your help.
Steven
Argon_87K.txt (138 Bytes)
PAF_304_Ar_COMPASS_result.data (194 KB)
gcmc_Ar_PAF304_with_Ar.out (7.52 KB)
gcmc_ar_PAF304_with_Ar.in (1.26 KB)
Hi LAMMPS users,
The main objective of my project in this moment is to obtain the
adsorption isotherms of different gases on different materials at different
pressures.
I usually use Materials Studio, and in particular the Sorption package,
but this software requires a very large calculation time to get a precise
adsorption isotherm.
To improve this aspect, not ignoring the precision, LAMMPS has been
recommended to me, I did some tests and some examples implemented in your
code and I think that's so ..
Unfortunately I can not adsorb argon at 298 K at a pressure of 10 atm with
the same parameters as a PCFF force field (sigma = 3.84, epsilon = 0.2464)
on a PAF-304.
I attach the input file. the .txt gas file, the .data matrix file and the
output file. Within the .data as I read in some discussion on the mailing
list, I have already inserted an argon molecule to facilitate adsorption.
Calculation stops without any apparent error messages.
Any ideas what am i doing wrong? I would appreciate all your help.
from your output it looks like you are launching a serial executable with
mpirun -np 64 or are using an mpirun command, that is from a different MPI
library package, but at the same time you have OMP_NUM_THREADS set to 64 as
well. this will launch a total of 4096 threads and you'll run 64 times
the same calculation among those. this is not good.
also, you are using an outdated LAMMPS executable. there have been quite a
few incremental improvements to fix gcmc over time, so it would be
warranted to download and install a more recent LAMMPS version.
i suggest you start running tests in serial and read up on how to
build/install/launch MPI parallel executables properly and also read about
how to make correct use of multi-threading in LAMMPS. the multi-threading
code in the USER-OMP is not very efficient at so many threads. it wasn't
designed for it. and without activating thread enable styles in LAMMPS, you
don't benefit from the threads anyway. same as with MPI, it would be best
to skip threading and just run with 1 thread until you have read up on
OpenMP and also studied the sections in the LAMMPS manual about how to
enable multi-threading.
axel.