Dear QE developers and user: I am using QE 4.3, now, and met a problem about vc-relax calculation. I tried to do vc-relax on Gamma-Fe (FCC structure), however, after finishing "BFGS Geometry Optimization" and running "A final scf calculation at the relaxed structure" to "number of k points= 84 Methfessel-Paxton smearing.......", pw.x program suddenly stopped with the error: "rank 1 in job 5 ZrGe-RHEL6Server_48502 caused collective abort of all ranks exit status of rank 1: killed by signal 9 " in output file and: "application called MPI_Abort(MPI_COMM_WORLD, 0) - process 1" in terminate when it displayed the 56th k-point "k( 56) = ( -0.2294673 0.5354236 -0.0764891), wk = 0.0436959" in output file. ---------------------Software Environment---------------------------- My system is Red Hat Enterprise Linux 6 Server, the software environment lists here: MPI: MPICH2, FFT: FFTW 3.2.2 FC: gfortran C: gcc MPI-FC: mpif90 ----------------------Hardware Environment--------------------------- CPU: Athlon2 x2 245 2.9GHz Dual-core RAM: DDR2 800MHz 2*2GB HDD: Hitachi, with an empty space of 8.8GB ----------------------input file for vc-relax---------------------------- &CONTROL calculation = 'vc-relax' , restart_mode = 'from_scratch' , wf_collect = .false. , outdir = '$TempDIR/' , pseudo_dir = '$PPDIR/' , prefix = 'Fe' , disk_io = 'default' , verbosity = 'default' , nstep = 150 , tstress = .true. , tprnfor = .true. , tefield = .false. , dipfield = .false. , lelfield = .false. , lberry = .false. , / &SYSTEM ibrav = 2, celldm(1) = 6.481760142 , nat = 1, ntyp = 1, ecutwfc = 42.26170535 , ecutrho = 422.6170535 , occupations = 'smearing' , smearing = 'mp' , degauss = 0.015 , / &ELECTRONS conv_thr = 1.0D-8 , electron_maxstep = 150, startingpot = 'atomic' , startingwfc = 'atomic+random' , mixing_mode = 'plain' , diagonalization = 'david' , diago_full_acc = .false. , tqr = .false. , / &IONS ion_dynamics = 'bfgs' , ion_positions = 'from_input' , phase_space = 'full' , pot_extrapolation = 'second_order' , wfc_extrapolation = 'second_order' , / &CELL cell_dynamics = 'bfgs' , / ATOMIC_SPECIES Fe 55.84 Fe.pbe-sp-van_ak.UPF ATOMIC_POSITIONS crystal Fe 0.000000 0.000000 0.000000 K_POINTS automatic 13 13 13 0 0 0 ---------------------------------------------------------------------- P.S.: I have not found this problem in both of QE 4.2 and 4.2.1, which was in the same computer and software environment. What should I do to overcome this problem? Looking forward to your reply and help, thanks very much.
-- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110412/cb4c753f/attachment.htm