Greetings,
My question is about the updated patch for the CORESHELL package (Sep 9, 2015). I believe the person to answer this is Hendrik Heenen who did the implementation of this pachage.
My problem is that LAMPPS does not recognize the coul/long/cs pair style. My understanding is that this pair style makes it possible to use any short range pair style (including table) for a system which contains core-shell model. I used “pair_style hybrid/overlay” with along with “coul/long/cs” pair style and short-range interactions in my forcefield but is get “Unknown pair style” error. I am pretty sure that the problem is the “coul/long/cs” pair style, because I get the same error even if I only use this pair style.
I am using the Sep 9, 2015 version of LAMMPS and I included the CORESHELL package before making it. I confirmed the installation of CORESHELL package by running the example in the LAMMPS directory. My specific question is if pair_style coul/long/cs defined in the current LAMMPS distribution. If not, could you please let me know how I can fix this problem? The input file and the corresponding log file are attached to this email. Any help would be greatly appreciated.
Cheers!
MK
in.ZnS (1.96 KB)
log.lammps (1021 Bytes)
Greetings,
My question is about the updated patch for the CORESHELL package (Sep 9,
2015). I believe the person to answer this is Hendrik Heenen who did the
implementation of this pachage.
My problem is that LAMPPS does not recognize the coul/long/cs pair style.
My understanding is that this pair style makes it possible to use any short
range pair style (including table) for a system which contains core-shell
model. I used "pair_style hybrid/overlay" with along with "coul/long/cs"
pair style and short-range interactions in my forcefield but is get
"Unknown pair style" error. I am pretty sure that the problem is the "coul/long/cs"
pair style, because I get the same error even if I only use this pair
style.
I am using the Sep 9, 2015 version of LAMMPS and I included the CORESHELL
package before making it. I confirmed the installation of
CORESHELL package by running the example in the LAMMPS directory. My
specific question is if pair_style coul/long/cs defined in the current
LAMMPS distribution. If not, could you please let me know how I can fix
this problem? The input file and the corresponding log file are attached
to this email. Any help would be greatly appreciated.
if you look closely at the names of the compiled in pair styles with
"lmp_mpi -h | more", you will see, that there is a typo in the definition
of the name of the style, where it is called coul/long/cs/ instead of
coul/long/cs.
just edit the corresponding header file as indicated below of use the name
coul/long/cs/ for the pair style until it is corrected in a future patch.
axel.
diff --git a/src/CORESHELL/pair_coul_long_cs.h
b/src/CORESHELL/pair_coul_long_cs.h
index c052155..48c1acb 100644
--- a/src/CORESHELL/pair_coul_long_cs.h
+++ b/src/CORESHELL/pair_coul_long_cs.h
@@ -13,7 +13,7 @@
#ifdef PAIR_CLASS
-PairStyle(coul/long/cs/,PairCoulLongCS)
+PairStyle(coul/long/cs,PairCoulLongCS)
#else
Hello everyone,
I’m sorry about that typo. I don’t actually know how it got into the submitted files I sent.
There seems to be only this one typo in the pair_cs styles. I made sure by re-running all tests
on the newest version (25 Sep) of LAMMPS.
Regards,
Hendrik
Fixed it - will be in next patch … thanks
Steve