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yxcai鐵桿木蟲(chóng) (著名寫(xiě)手)
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[交流]
ESPRESSO4.3.1 install problem
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Installation is OK. But a few errors occur during rung all example. Can someone eliminates them? .......................... .......................... .......................... .......................... /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 .......................... .......................... .......................... .......................... /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 .......................... .......................... .......................... .......................... /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 .......................... .......................... .......................... .......................... /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 .......................... .......................... .......................... .......................... /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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