[Pw_forum] problem with neb calculations / openmpi

[Torstein Fjermestad]

 Dear all,

 I recently installed quantum espresso v4.3.2 in my home directory at an 
 external supercomputer cluster.
 The way I did this was to execute the following commands:

 ./configure
 make all

 after first having loaded the the mpi environment, the fortran and C 
 compiler with the following commands:
 module load openmpi
 module load g95/093
 module load gcc

 ./configure was successful and make seemed to finish normally (at least 
 I did not get any error message).

 So far I have only been using the pw.x and neb.x executables.
 In a file named "slurm-jobID.out" that is generated by the queuing 
 system, I get the following message when running both pw.x and neb.x:

 mca: base: component_find: unable to open 
 /site/VERSIONS/openmpi-1.3.3.gnu/lib/openmpi/mca_mtl_psm: perhaps a 
 missing symbol, or compiled for a different version of Open MPI? 
 (ignored)

 This message seems rather clear, but I am not sure how relevant it is 
 because pw.x runs without problem on 64 processors (I have compared the 
 output with that generated on another machine). neb.x on the other hand 
 works when running on a single processor, but fails when running in 
 parallel (yes, I have used the -inp option).

 The output of the neb calculation is only 13 lines and the last three 
 lines are

      Parallel version (MPI), running on    16 processors
      path-images division:  nimage    =   10
      R & G space division:  proc/pool =   16


 In the output files out.n_0 where n={1,9} the error message

      Message from routine  read_line :
      read error

 is repeated several thousand times.


 I have a feeling that there is something I have got wrong with the 
 parallel environment. If I (accidentally) compiled QE for a different 
 openmpi version than 1.3.3.gnu, It would be interesting to know which 
 one. Does anyone have an idea on how I can check this?

 In case the cause of the problem is a different one, it would be nice 
 if someone had any suggestions on how to solve it.

 Thank you very much in advance.

 Yours sincerely,

 Torstein Fjermestad
 University of Oslo,
 Norway