<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Hi all, Now I have been trying to make the parallel version work I used the arch file (I used ifort 10.0 and mkl 10) CC = icc CPP = cpp FC = /opt/ompi_ifort10/bin/mpif90 -FR FC_fixed = /opt/ompi_ifort10/bin/mpif90 -FI LD = /opt/ompi_ifort10/bin/mpif90 -i_dynamic -openmp AR = ar -r DFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3 CPPFLAGS = -traditional -C $(DFLAGS) -P FCFLAGS = $(DFLAGS) -O3 -Vaxlib LDFLAGS = $(FCFLAGS) -L/opt/intel/mkl/10.0.1.014/lib/em64t/ LIBS=/opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_scalapack.a /opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_blacs_openmpi_ilp64.a /opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_em64t.a /opt/FFTW/fftw-3.1.3/.libs/libfftw3.a -lguide -lpthread OBJECTS_ARCHITECTURE = machine_intel.o The compilation was fine I produced the binary cp2k.popt Then I went to the tests directory and I use the script #!/bin/sh ########################################################### #PBS -N TEST #PBS -l walltime=100:00:00 #PBS -l nodes=1:ppn=1:node0 ############################################################ cd ${PBS_O_WORKDIR} /opt/ompi_ifort10/bin/mpirun -np 1 -npernode 1 -x OMP_NUM_THREADS=1 ~/cp2k_new2/cp2k/exe/TEST_64_2_ifort10_mkl10/cp2k.popt 3H2O-ep.inp > out exit 0 ############################################################ ~ ~ But I got the following error [shizuwo:27227] *** Process received signal *** [shizuwo:27227] Signal: Segmentation fault (11) [shizuwo:27227] Signal code: Address not mapped (1) [shizuwo:27227] Failing at address: 0x100 [shizuwo:27227] [ 0] /lib64/tls/libpthread.so.0 [0x2a957bd650] [shizuwo:27227] [ 1] /home/robechan/cp2k_new2/cp2k/exe/TEST_64_2_ifort10_mkl10/cp2k.popt(cp_blacs_env_mp_cp_blacs_env_create_+0x37f) [0xe0325d] [shizuwo:27227] [ 2] /home/robechan/cp2k_new2/cp2k/exe/TEST_64_2_ifort10_mkl10/cp2k.popt(qs_environment_types_mp_qs_env_create_+0x3bc) [0x849c2c] [shizuwo:27227] [ 3] /home/robechan/cp2k_new2/cp2k/exe/TEST_64_2_ifort10_mkl10/cp2k.popt(qs_main_mp_quickstep_create_force_env_+0x7d) [0x8e1ec9] [shizuwo:27227] [ 4] /home/robechan/cp2k_new2/cp2k/exe/TEST_64_2_ifort10_mkl10/cp2k.popt(f77_interface_mp_create_force_env_+0x1431) [0x4c2ce3] [shizuwo:27227] [ 5] /home/robechan/cp2k_new2/cp2k/exe/TEST_64_2_ifort10_mkl10/cp2k.popt(ep_methods_mp_ep_env_init_low_+0x66a) [0x13fa502] [shizuwo:27227] [ 6] /home/robechan/cp2k_new2/cp2k/exe/TEST_64_2_ifort10_mkl10/cp2k.popt(cp_ep_init_+0x8) [0xf35cbc] [shizuwo:27227] [ 7] /home/robechan/cp2k_new2/cp2k/exe/TEST_64_2_ifort10_mkl10/cp2k.popt(ep_types_mp_ep_env_create_+0x21b) [0xf0b783] [shizuwo:27227] [ 8] /home/robechan/cp2k_new2/cp2k/exe/TEST_64_2_ifort10_mkl10/cp2k.popt(force_env_methods_mp_ep_create_force_env_+0x46) [0x511210] [shizuwo:27227] [ 9] /home/robechan/cp2k_new2/cp2k/exe/TEST_64_2_ifort10_mkl10/cp2k.popt(f77_interface_mp_create_force_env_+0x1532) [0x4c2de4] [shizuwo:27227] [10] /home/robechan/cp2k_new2/cp2k/exe/TEST_64_2_ifort10_mkl10/cp2k.popt(cp2k_runs_mp_cp2k_run_+0x1498) [0x48dc5c] [shizuwo:27227] [11] /home/robechan/cp2k_new2/cp2k/exe/TEST_64_2_ifort10_mkl10/cp2k.popt(cp2k_runs_mp_run_input_+0x10a) [0x48c762] [shizuwo:27227] [12] /home/robechan/cp2k_new2/cp2k/exe/TEST_64_2_ifort10_mkl10/cp2k.popt(MAIN__+0xda5) [0x48b7c5] [shizuwo:27227] [13] /home/robechan/cp2k_new2/cp2k/exe/TEST_64_2_ifort10_mkl10/cp2k.popt(main+0x2a) [0x48aa12] [shizuwo:27227] [14] /lib64/tls/libc.so.6(__libc_start_main+0xea) [0x2a96d91aaa] [shizuwo:27227] [15] /home/robechan/cp2k_new2/cp2k/exe/TEST_64_2_ifort10_mkl10/cp2k.popt(for_write_seq_fmt_xmit+0x42) [0x48a94a] [shizuwo:27227] *** End of error message *** mpirun noticed that job rank 0 with PID 27227 on node shizuwo exited on signal 11 (Segmentation fault). ~ and the following output in the file out ---------------------------------------------------------------------------------------------------------------- @shizuwo has created process number 0 27227 **** **** ****** ** PROGRAM STARTED AT Wed Oct 22 15:24:26 2008 ***** ** *** *** ** PROGRAM STARTED ON shizuwo ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 27227 **** ** ******* ** PROGRAM STARTED IN /home/robechan/cp2k_new2/cp2k/tests/E P CP2K| version string: CP2K version 2.0.0 (Development Version) CP2K| is freely available from http://cp2k.berlios.de/ CP2K| Program compiled at Wed Oct 22 15:11:53 JST 2008 CP2K| Program compiled on shizuwo CP2K| Program compiled for TEST_64_2_ifort10_mkl10 CP2K| Last CVS entry xc_xwpbe.F/1.12/Tue Aug 26 23:46:48 2008 CP2K| Input file name 3H2O-ep.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O GLOBAL| Preferred FFT library FFTW3 GLOBAL| Run type MD GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level 1 GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 15:24:26 NOTE in ep_methods:ep_env_init_low ep_methods:ep_env_init_low creating main_qs_env ------------------------------------------------------------------------------- The segmentation occurs because the programs is probably looking for something and does not find it any idea ? Thanks Roberto </td></tr></table> <hr size=1>Scopri il <a href="http://us.rd.yahoo.com/mail/it/taglines/yahoo/ymail/SIG=11djrg460/**http%3A%2F%2Fwww.ymailblogit.com%2Fblog%2F"> Blog di Yahoo! Mail</a>: trucchi, novità, consigli... e scrivi la tua opinione!