[交流] 【求助】并行vasp出了问题 已有5人参与

[root@node1 zhuqx_hp]# which vasp.openmpi
/home/bin/vasp.openmpi
[root@node1 zhuqx_hp]# which mpirun
/home/software/mpich-1.2.7-intel9/bin/mpirun
[root@node1 zhuqx_hp]#

[zhuqx_hp@node1 lt]$ which vasp.openmpi
/usr/bin/which: no vasp.openmpi in (/usr/local/bin:/bin:/usr/bin:/usr/X11R6/bin:/home/software/wien2k_shmem:/home/software/wien2k_shmem/SRC_structeditor/bin:.:/home/software/wien2k_shmem:.:/home/users/zhuqx_hp/bin)
[zhuqx_hp@node1 lt]$ which mpirun
/usr/bin/mpirun [zhuqx_hp@node1 lt]$

[zhuqx_hp@node1 lt]$ /home/software/mpich-1.2.7-intel9/bin/mpirun -np 4 /home/bin/vasp.openmpi
  running on    1 nodes
  distr:  one band on    1 nodes,    1 groups
  vasp.4.6.28 25Jul05 complex
   POSCAR found :  3 types and   20 ions
  LDA part: xc-table for Ceperly-Alder, standard interpolation
  POSCAR, INCAR and KPOINTS ok, starting setup
  WARNING: wrap around errors must be expected  FFT: planning ...           5
  reading WAVECAR
  LAPACK: Routine ZPOTRF failed!          67

[zhuqx_hp@node1 lt]$ /usr/bin/mpirun -np 4 /home/bin/vasp.openmpi
  running on    1 nodes
  running on    1 nodes
  running on    1 nodes
  distr:  one band on    1 nodes,    1 groups
  distr:  one band on    1 nodes,    1 groups
  vasp.4.6.28 25Jul05 complex
   vasp.4.6.28 25Jul05 complex
   distr:  one band on    1 nodes,    1 groups
  vasp.4.6.28 25Jul05 complex
   POSCAR found :  3 types and   20 ions
   POSCAR found :  3 types and   20 ions
   POSCAR found :  3 types and   20 ions
  running on    1 nodes
  distr:  one band on    1 nodes,    1 groups
  vasp.4.6.28 25Jul05 complex
   POSCAR found :  3 types and   20 ions
  LDA part: xc-table for Ceperly-Alder, standard interpolation
  LDA part: xc-table for Ceperly-Alder, standard interpolation
  LDA part: xc-table for Ceperly-Alder, standard interpolation
  LDA part: xc-table for Ceperly-Alder, standard interpolation
  POSCAR, INCAR and KPOINTS ok, starting setup
  POSCAR, INCAR and KPOINTS ok, starting setup
  POSCAR, INCAR and KPOINTS ok, starting setup
  POSCAR, INCAR and KPOINTS ok, starting setup
  WARNING: wrap around errors must be expected
  WARNING: wrap around errors must be expected
  WARNING: wrap around errors must be expected
  WARNING: wrap around errors must be expected
  FFT: planning ...           5
  reading WAVECAR
  FFT: planning ...           5
  FFT: planning ...           5
  FFT: planning ...           5
  reading WAVECAR
  reading WAVECAR
  reading WAVECAR
  LAPACK: Routine ZPOTRF failed!          67
-----------------------------------------------------------------------------
It seems that [at least] one of the processes that was started with mpirun did not invoke MPI_INIT before quitting (it is possible that more than one process did not invoke MPI_INIT -- mpirun was only notified of the first one, which was on node n0).  mpirun can *only* be used with MPI programs (i.e., programs that invoke MPI_INIT and MPI_FINALIZE).  You can use the "lamexec" program to run non-MPI programs over the lambooted nodes.
-----------------------------------------------------------------------------
forrtl: error (78): process killed (SIGTERM)
forrtl: error (78): process killed (SIGTERM)
forrtl: error (78): process killed (SIGTERM)
[zhuqx_hp@node1 lt]$

[zhuqx_hp@node1 lt]$ /home/software/openmpi-1.2.2-intel9/bin/mpirun -np 4 /home/bin/vasp.openmpi
  running on    4 nodes
  distr:  one band on    1 nodes,    4 groups
  vasp.4.6.28 25Jul05 complex
   POSCAR found :  3 types and   20 ions
  LDA part: xc-table for Ceperly-Alder, standard interpolation
  POSCAR, INCAR and KPOINTS ok, starting setup
  WARNING: wrap around errors must be expected
  FFT: planning ...           2
  reading WAVECAR
  LAPACK: Routine ZPOTRF failed!          67
  LAPACK: Routine ZPOTRF failed!          67
  LAPACK: Routine ZPOTRF failed!          67
  LAPACK: Routine ZPOTRF failed!          67