Dear Alex, Thank you very much for your reply. In the source codes of cp2k "message_r_passing.F", there is a comment as follows: " ! requires that your MPI installation matches your Fortran compiler... be aware ! e.g. on a 64 bit machine, NAG will require MPI_ADDRESS_KIND=4, and gfortran MPI_ADDRESS_KIND=8 " Are the error messages related to the "MPI_ADDRESS_KIND"? How can we make MPI_ADDRESS_KIND=8 when installing openmpi with g95? Actually, when the "message_passing.f90" and "dbcsr_message_passing.f90" were compiled with openmpi and g95, some warning messages appeared: for example: Included at dbcsr_message_passing.f90:1822 CALL MPI_WIN_CREATE(range, winsize, data_type_size,& 2 Warning (155): Inconsistent types (COMPLEX(8)/INTEGER(4)) in actual argument lists at (1) and (2) Zh <div class="gmail_quote">On Wed, Apr 21, 2010 at 10:19 PM, Axel <<a href="mailto:akoh...@gmail.com">akoh...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div class="im"> On Apr 21, 8:43 am, zh <<a href="mailto:vale...@gmail.com">vale...@gmail.com</a>> wrote: > Dear all, > > I tried to compile the latest version (e.g. 2.1.223) of cp2k with g95, > scalapck (0.96), openmpi-1.4.1. The g95 installed on my computer > cluster is the 0.92 version built on Linux x86_64/EMT64 (32 bit > D.I.). The fftw3, openmpi, and scalapack are compiled with this > version of g95 and installed on my machines.The following arch file > was used for compiling cp2k: </div>as you can see from the stack trace, the error is coming from openmpi and thus unlikely to be compiler dependent. what you see on the XT5 is very likely a different issue. axel. <div><div></div><div class="h5"> > CC = cc > CPP = /usr/bin/cpp > FC = /work/z-hou/soft/openmpi-g95/bin/mpif90 > LD = /work/z-hou/soft/openmpi-g95/bin/mpif90 > AR = ar -r > DFLAGS = -D__G95 -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK - > D__FFTW3 > G95_INC = /work/z-hou/soft/fftw3-g95/include > CPPFLAGS = -C -traditional $(DFLAGS) -I$(G95_INC) > FCFLAGS = $(DFLAGS) -I$(G95_INC) -ffree-form -fno-underscoring -O1 - > ffast-math -cpp -g -fbounds-check -ftrace=full -funroll-loops > LDFLAGS = $(FCFLAGS) > G95_LIB = /work/z-hou/scalapack_installer_0.96/lib > LIBS = $(G95_LIB)/libscalapack.a \ > $(G95_LIB)/blacsC.a \ > $(G95_LIB)/blacsF77.a \ > $(G95_LIB)/blacs.a \ > $(G95_LIB)/libreflapack.a \ > $(G95_LIB)/librefblas.a \ > /work/z-hou/soft/fftw3-g95/lib/libfftw3.a > > OBJECTS_ARCHITECTURE = machine_g95.o > > The binary module of cp2k (i.e., cp2k.popt) is successfully obtained > with the above arch file. But when I run it in parallel manner, the > following errors were met: > > [pcc-hs36:16109] *** Process received signal *** > [pcc-hs36:16109] Signal: Segmentation fault (11) > [pcc-hs36:16109] Signal code: (128) > [pcc-hs36:16109] Failing at address: (nil) > [pcc-hs36:16109] [ 0] /lib64/libpthread.so.0 [0x382700e7c0] > [pcc-hs36:16109] [ 1] /work/z-hou/soft/openmpi-g95/lib/libmpi.so.0 > [0x2b66ad6d1c9b] > [pcc-hs36:16109] [ 2] /work/z-hou/soft/openmpi-g95/lib/libmpi.so. > 0(PMPI_Group_incl+0x172) [0x2b66ad6f87d2] > [pcc-hs36:16109] [ 3] /work/z-hou/bin/cp2k.sopt(BI_TransUserComm+0x52) > [0x34957e2] > [pcc-hs36:16109] [ 4] /work/z-hou/bin/cp2k.sopt(blacs_gridmap+0x10d) > [0x348dc0d] > [pcc-hs36:16109] [ 5] /work/z-hou/bin/cp2k.sopt(blacs_gridinit+0xbb) > [0x348dadb] > [pcc-hs36:16109] [ 6] /work/z-hou/bin/ > cp2k.sopt(cp_blacs_calls_MP_cp_blacs_gridinit+0x4c) [0x2cc830c] > [pcc-hs36:16109] [ 7] /work/z-hou/bin/ > cp2k.sopt(cp_blacs_env_MP_cp_blacs_env_create+0x542) [0x1b1984a] > [pcc-hs36:16109] [ 8] /work/z-hou/bin/ > cp2k.sopt(qs_environment_types_MP_init_qs_env+0x1098) [0xb1ef24] > [pcc-hs36:16109] [ 9] /work/z-hou/bin/ > cp2k.sopt(qs_environment_types_MP_qs_env_create+0x122) [0xb21b4d] > [pcc-hs36:16109] [10] /work/z-hou/bin/ > cp2k.sopt(qs_main_MP_quickstep_create_force_env+0x12b) [0xcff143] > [pcc-hs36:16109] [11] /work/z-hou/bin/ > cp2k.sopt(f77_interface_MP_create_force_env+0x1c15) [0x4f515b] > [pcc-hs36:16109] [12] /work/z-hou/bin/cp2k.sopt(cp2k_runs_MP_cp2k_run > +0x1b83) [0x4afc53] > [pcc-hs36:16109] [13] /work/z-hou/bin/cp2k.sopt(cp2k_runs_MP_run_input > +0x24d) [0x4bab8b] > [pcc-hs36:16109] [14] /work/z-hou/bin/cp2k.sopt(MAIN_+0x154b) > [0x4ad1cb] > [pcc-hs36:16109] [15] /work/z-hou/bin/cp2k.sopt(main+0xe) [0x366f97e] > [pcc-hs36:16109] [16] /lib64/libc.so.6(__libc_start_main+0xf4) > [0x382641d994] > [pcc-hs36:16109] [17] /work/z-hou/bin/cp2k.sopt [0x4abbe9] > [pcc-hs36:16109] *** End of error message *** > -------------------------------------------------------------------------- > mpirun noticed that process rank 0 with PID 16109 on node pcc-hs36 > exited on signal 11 (Segmentation fault). > -------------------------------------------------------------------------- > > From searching the solution of the similar problem on internet, it > seems to be related to how fortran compiler handles the 32 bit and 64 > bit in mpi. But I did not find out the exact solution. > > I also tried the 0.92 version of g95 built on Linux x86_64/EMT64 (64 > bit D.I.). The same errors were met. I also suffered this terrible > problem when I used the intel fortran compiler on a same machine and > the pgi fortran compiler on a CARY-XT5 machine to compile the latest > version of cp2k. If anyone can give me some helps or hints to fix this > problem, I will greatly appreciate him. > > -- > You received this message because you are subscribed to the Google Groups "cp2k" group. > To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. > To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. </div></div>> For more options, visit this group athttp://<a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">groups.google.com/group/cp2k?hl=en</a>. <div><div></div><div class="h5"> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. </div></div></blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to cp...@googlegroups.com. To unsubscribe from this group, send email to cp2k+uns...@googlegroups.com. For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.