[lammps-users] MPI problem for hybrid type pair style

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1

Dear All,

I am new subscriber. I installed LAMMPS program in Opteron cluster. Program runs very well as a parallel. But when i use
hybrid type pair style, program fails. In my input file i use pair style like as that:

pair_style hybrid lj/class2/coul/long 10.0 buck/coul/long 10.0 lj/cut/coul/long 10.0

Error message that i get is:

Setting up minimization ...
1 - MPI_WAIT : Message truncated
[1] Aborting program !
[1] Aborting program!
OOPS: semop lock failed
25985026
/opt/mpich-1.2.7/ch_shmem/bin/mpirun.ch_shmem: line 91: 4700 Aborted /root/LAMMP/lammps/lammps-27Oct07/examples/test/./lmp_pg

As i told that this only happens when i use hybrid type pair style. Could anyone help me to solve this problem?

P.S: To Solve "semop lock failed" problem, i use "cleanipcs" command. But it did not help. I also tried to increase stacksize with ulimit. This also did not work.

I appreciate if somebody helps me.

THank you
Sefa

2

Please post your input script and data file for a small-as-possible
version of your problem.

Steve

3

This was a bug with the molecular atom style when used
with the atom_style hybrid command. Also found a
bug in the improper class2 virial tabulation as a bonus.

Note - you could just do this problem with atom_style full
since it is the union of the molecular and charge styles.

Posted a patch.

Thanks,
Steve