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yxcai

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[交流] ESPRESSO4.3.1 install problem

Installation is OK.  But a few errors occur during rung all example. Can someone eliminates them?

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/usr/local/espresso-4.3.1/examples/example09 : starting

This example shows how to use pw.x and phcg.x to calculate the normal
modes of a molecule (SiH4) at Gamma. It shows also the use of ph.x
for molecules (CH4) at Gamma.

  executables directory: /usr/local/espresso-4.3.1/bin
  pseudo directory:    /usr/local/espresso-4.3.1/pseudo
  temporary directory: /root/tmp
  checking that needed directories and files exist... done

  running pw.x    as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/pw.x
  running ph.x    as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/ph.x
  running phcg.x as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/phcg.x
  running dynmat.x as:  /usr/local/espresso-4.3.1/bin/dynmat.x

  cleaning /root/tmp... done
  running the scf calculation for SiH4... done
  running normal mode calculation for SiH4... done
  running IR cross section calculation for SiH4... done
  running the scf calculation for CH4... done
  running normal mode calculation for CH4... done
  running IR cross section calculation for CH4...Fatal error in PMPI_Barrier: Invalid communicator, error stack:
PMPI_Barrier(910): MPI_Barrier(comm=0x0) failed
PMPI_Barrier(780): Invalid communicator
Error condition encountered during test: exit status = 1
Aborting

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/usr/local/espresso-4.3.1/examples/example30 : starting

This example shows how to use cp.x to perform molecular dynamics
in the presence of an electric field described through the
modern theory of the polarization. The example shows how to
calculate high-frequency and static dielectric constants and
Born effective charges.

  executables directory: /usr/local/espresso-4.3.1/bin
  pseudo directory:    /usr/local/espresso-4.3.1/pseudo
  temporary directory: /root/tmp
  checking that needed directories and files exist... done

  running cp.x as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/cp.x

  cleaning /root/tmp... done

  running the CG calculation for bulk MgO E_field=0. a.u. ...forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
cp.x             0000000000468B71  Unknown             Unknown  Unknown
cp.x             000000000045C415  Unknown             Unknown  Unknown
cp.x             0000000000592EF2  Unknown             Unknown  Unknown
cp.x             0000000000474902  Unknown             Unknown  Unknown
cp.x             000000000042A094  Unknown             Unknown  Unknown
cp.x             0000000000407D50  Unknown             Unknown  Unknown
cp.x             0000000000407C5C  Unknown             Unknown  Unknown
libc.so.6       0000003A5741EC5D  Unknown             Unknown  Unknown
cp.x             0000000000407B59  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
cp.x             0000000000468B71  Unknown             Unknown  Unknown
cp.x             000000000045C415  Unknown             Unknown  Unknown
cp.x             0000000000592EF2  Unknown             Unknown  Unknown
cp.x             0000000000474902  Unknown             Unknown  Unknown
cp.x             000000000042A094  Unknown             Unknown  Unknown
cp.x             0000000000407D50  Unknown             Unknown  Unknown
cp.x             0000000000407C5C  Unknown             Unknown  Unknown
libc.so.6       0000003A5741EC5D  Unknown             Unknown  Unknown
cp.x             0000000000407B59  Unknown             Unknown  Unknown
Error condition encountered during test: exit status = 174
Aborting

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/usr/local/espresso-4.3.1/examples/example34 : starting

This example shows how to use vdw.x to calculate dynamic
polarizability of methane molecule in simplified version
   of the one in ph.x (see example33) by using Thomas-Fermi
   and von Weizsaecker approximation

  executables directory: /usr/local/espresso-4.3.1/bin
  pseudo directory:    /usr/local/espresso-4.3.1/pseudo
  temporary directory: /root/tmp

  checking that needed directories and files exist... done

  running pw.x as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/pw.x
  running vdw.x as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/vdw.x

  cleaning /root/tmp... done
  running the scf calculation... done
  running the dynamic polarizability calculation ...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0
Error condition encountered during test: exit status = 137
Aborting

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/usr/local/espresso-4.3.1/examples/example35 : starting

This example tests the Born effective charges and dielectric constant
together with the noncollinear or the spin-orbit part of the code
The collinear version for insulators with fixed total
magnetization is also tested.

  executables directory: /usr/local/espresso-4.3.1/bin
  pseudo directory:    /usr/local/espresso-4.3.1/pseudo
  temporary directory: /root/tmp

  checking that needed directories and files exist... done

  running pw.x as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/pw.x
  running ph.x as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/ph.x

  cleaning /root/tmp... done
  running pw.x for Si with gga-pbe and spin-orbit coupling... done
  running ph.x at Gamma for Si with gga-pbe and spin-orbit coupling... done
  running pw.x for C with noncolin=.true.... done
  running ph.x at Gamma for C with noncolin=.true.... done
  running pw.x at Gamma for O2 with LSDA and constrained magnetization... done
  running ph.x at Gamma for O2 with LSDA and constrained magnetization... done
  running pw.x at Gamma for O2 with noncolin=.true....application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 1
Error condition encountered during test: exit status = 137
Aborting

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/usr/local/espresso-4.3.1/examples/example36 : starting

This example tests pw.x with PAW in the noncollinear, spin-orbit case.
It calculates the band structure of ferromagnetic bcc-Fe,
and the phonon modes of relativistic Au at the gamma and X points

  executables directory: /usr/local/espresso-4.3.1/bin
  pseudo directory:    /usr/local/espresso-4.3.1/pseudo
  temporary directory: /root/tmp
  checking that needed directories and files exist... done

  running pw.x    as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/pw.x
  running ph.x    as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/ph.x
  running bands.x  as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/bands.x
  running plotband.x  as: /usr/local/espresso-4.3.1/bin/plotband.x

  cleaning /root/tmp... done
  running the scf calculation for Au with PAW and spin-orbit... done
  running ph.x for Au at Gamma with PAW and spin-orbit... done
  running ph.x for Au at X with PAW and spin-orbit... done
  running the scf calculation for Fe with PAW spin-orbit... done
  running the band calculation for Fe with PAW and spin-orbit...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0
Error condition encountered during test: exit status = 137
Aborting

[ Last edited by yxcai on 2011-6-11 at 19:19 ]

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1楼 2011-06-11 15:05:12

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

ufo991

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引用回帖:

1000510楼: Originally posted by yxcai at 2011-06-11 15:05:12
Installation is OK. But a few errors occur during rung all example. Can someone eliminates them?

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楼主，你这个问题解决了没？我也遇见跟你一样的问题呢，VASP能用，这个软件就出错。