MPI-errors PLUMED/LAMMPS

[Joost van den Ende]

Dear all,

I would like to use PLUMED in conjunction with LAMMPS. For that purpose I have compiled both LAMMPS (lammps-1Feb14) and PLUMED (plumed-2.0.2) with the help of mpic++ and I have patched the PLUMED into LAMMPS as is described in the manual:
1 plumed patch -p in root of LAMMPS
2 'cd src' and then 'make yes-user-plumed'
3 compile LAMMPS again

The problem arises when I try to do the test with the attached inputfiles (obtained from an old tutorial on PLUMED).
mpirun -np 1 lammps-1Feb14/src/lmp_openmpi < input_lammps.txt
leads to the following output

LAMMPS (1 Feb 2014)
Reading data file ...
  orthogonal box = (0 0 0) to (60 60 50.204)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  480 atoms
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

Independently LAMMPS and PLUMED work fine. Both the regtests are doing well and commenting the line starting with 'fix 2' in imput_lammps.txt starts the LAMMPS calculation.

When I compile both LAMMPS and PLUMED in serial with g++ I run into another problem.
lammps-1Feb14/src/lmp_serial < input_lammps.txt
results in:

LAMMPS (1 Feb 2014)
Reading data file ...
  orthogonal box = (0 0 0) to (60 60 50.204)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  480 atoms

+++ Internal PLUMED error
+++ file Communicator.cpp, line 96
+++ message: you are trying to use an MPI function, but PLUMED has been compiled without MPI support
../lammps-1Feb14/src/lmp_serial(_ZN4PLMD9Exception28abortIfExceptionsAreDisabledEv+0x5c) [0x957f0c]
../lammps-1Feb14/src/lmp_serial(_ZN4PLMD9ExceptionC2ERKSsS2_jS2_+0x30) [0x95830a]
../lammps-1Feb14/src/lmp_serial(_ZN4PLMD12Communicator8Set_commEPv+0x6d) [0x952d85]
../lammps-1Feb14/src/lmp_serial(_ZN4PLMD10PlumedMain3cmdERKSsPv+0x381b) [0x8b65db]
../lammps-1Feb14/src/lmp_serial(plumedmain_cmd+0xce) [0x8bc7a7]
../lammps-1Feb14/src/lmp_serial(plumed_cmd+0x32) [0x9b359f]
../lammps-1Feb14/src/lmp_serial(_ZN9LAMMPS_NS9FixPlumedC1EPNS_6LAMMPSEiPPc+0xcb) [0x5dd625]
../lammps-1Feb14/src/lmp_serial(_ZN9LAMMPS_NS6Modify11fix_creatorINS_9FixPlumedEEEPNS_3FixEPNS_6LAMMPSEiPPc+0x3f) [0x63569f]
../lammps-1Feb14/src/lmp_serial(_ZN9LAMMPS_NS6Modify7add_fixEiPPcS1_+0x738) [0x62e72a]
../lammps-1Feb14/src/lmp_serial(_ZN9LAMMPS_NS5Input3fixEv+0x28) [0x60fbee]
../lammps-1Feb14/src/lmp_serial(_ZN9LAMMPS_NS5Input15execute_commandEv+0x502) [0x611192]
../lammps-1Feb14/src/lmp_serial(_ZN9LAMMPS_NS5Input4fileEv+0x2e5) [0x6123fd]
../lammps-1Feb14/src/lmp_serial(main+0x46) [0x61f89a]
/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7fcaa74e576d]
../lammps-1Feb14/src/lmp_serial() [0x4da009]
Aborted (core dumped)

Again, in this case plumed and lammps independently work fine.

Do you have any suggestions how I could deal with these problems ?

Kind regards,
Joost van den Ende

[j.vand...@science.ru.nl]

Dear all,

Apologies for my previous post. The reported problem was not related to the use of MPI/PLUMED/LAMMPS but to an input file containing the syntax of an earlier version of PLUMED. When I use the example Metadynamics inputfile of the manual, testing works fine.

Example

DISTANCE ATOMS=3,5 LABEL=d1
DISTANCE ATOMS=2,4 LABEL=d2
METAD ARG=d1,d2 SIGMA=0.2,0.2 HEIGHT=0.3 PACE=500 LABEL=restraint
PRINT ARG=d1,d2,restraint.bias STRIDE=100  FILE=COLVAR

Again apologies and kind regards,
Joost van den Ende