Re: Linux + Molcas 5.4 + mpich-1.2.4 compile problem

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Hi, : I had the same problem some time ago, my solution was to link it also with libpmpich.a archive ... so try to replace -lmpich with '-lmpich -lpmpich' : hope this helps ... : Juraj : : : Hello all, : : since I don't want to claim a bug in Molcas in my first post :) I did not sent this to the problem report system. : : I succesfully compiled (and ran) Molcas 5.4 for linux on a P4 system running suse linux 8.1 (kernel 2.4.19-4GB) using both gcc 3.2 and icc 6.0 (Build 020312Z). : : Compiling it with mpich doesn't work however. : : (see part of my configure command and make.log below) : : In all cases I patched up molcas to level 111. : : My question: what version of mpich is required for/has been tested for molcas 5.4? I scanned the manual, and parts of the package for this but found no clue. : : On our system we have mpich-1.2.4-23 installed. Could this be a problem? : : ************** : : My configure command: : : export PAR_ROOT=/opt/mpich; : : ./configure -os Linux-x86 -compiler gnu -speed safe -parallel mpich -packages; : : It produces descent output i think (relevant parts) : : OS='Linux-x86' : : COMPILER='gnu' : : SPEED='safe' : : PARALLEL='yes' : : MSGPASS='mpich' : : ... : : CPP='/usr/bin/cpp' : : F77='/usr/bin/g77' : : F90='' : : CC='/usr/bin/gcc' : : GALIB=' -L/home/tpax/apps/molcas54.gnu.mpich/g/lib/LINUX -lma -ltcgmsg-mpi -lglobal -larmci -lpario -L/opt/mpich/lib -lmpich' : : GATARGET='LINUX' : : GAOPTIONS='MPI_LIB=/opt/mpich/lib MPI_INCLUDE=/opt/mpich/include LIBMPI=-lmpich USE_MPI=yes' : : ... : : RUNBINARY='/opt/mpich/bin/mpirun -np $CPUS $program' : : *********************** : : tail of my make.log: : : test.F: In subroutine `check_complex': : : test.F:733: warning: : : iran(i) = int(util_drand(0)*real(i)) + 1 : : ^ : : Explicit type declaration for intrinsic `REAL' disagrees with invocation at (^) : : test.F: In subroutine `check_int': : : test.F:1202: warning: : : iran(i) = int(util_drand(0)*real(i)) + 1 : : ^ : : Explicit type declaration for intrinsic `REAL' disagrees with invocation at (^) : : /opt/mpich/lib/libmpich.a(context_util.o): In function `MPIR_Context_alloc': : : context_util.o(.text+0x5d): undefined reference to `PMPI_Allreduce' : : context_util.o(.text+0x8e): undefined reference to `PMPI_Bcast' : : context_util.o(.text+0x10c): undefined reference to `PMPI_Sendrecv' : : context_util.o(.text+0x14f): undefined reference to `PMPI_Allreduce' : : collect2: ld returned 1 exit status : : gmake[3]: *** [test.x] Error 1 : : gmake[2]: *** [test.x] Error 1 : : gmake[1]: *** [test] Error 2