Molcas 76 build on Scientific Linux 6

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: I have attempted to build Molcas76 with following configure: : ./configure -os Linux-x86_64 -compiler intel -speed fast -parallel ompi -par_root /cm/shared/apps/openmpi/intel/64/1.4.5 -par_run /cm/shared/apps/openmpi/intel/64/1.4.5/bin/mpirun -blas MKL -blas_dir /cm/shared/apps/intel/composer_xe/2011_sp1.11.339/mkl/lib/intel64 : This gave unresolved symbols on 'make', which I resolved by setting XLIB to : -L//cm/shared/apps/intel/composer_xe/2011_sp1.11.339/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread : Build gets to: : molcas mkhelp : molcas extract : Please wait .... : molcas mkindex : molcas boot : /bin/sh sbin/firstrun : ********* Molcas installation failed ********* : ** ** : ** Check the content of files: ** : ** Test/Failed_Tests/test000.err ** : ** and Test/Failed_Tests/test000.log ** : ** for more information ** : ** ** : ********************************************** : make: *** [data/filelist] Error 1 : [cczcb@login01 Failed_Tests]$ cat test000.err : --- Start Module: auto at Tue Dec 18 15:56:23 2012 : >>> Export MOLCAS_PRINT=VERBOSE : --- Start Module: gateway at Tue Dec 18 15:56:29 2012 : real 1.35 : user 1.00 : sys 0.07 : --- Stop Module: gateway at Tue Dec 18 15:56:30 2012 /rc= _INTERNAL_ERROR_ --- : --- Stop Module: auto at Tue Dec 18 15:56:30 2012 /rc= _INTERNAL_ERROR_ --- : --- Module auto spent 7 seconds : last bit of log file: : ++ SO/AO info: : ----------- : : : ************************************************** : ******** Symmetry adapted Basis Functions ******** : ************************************************** : : ############################################################################### : ############################################################################### : ### ### : ### ### : ### TstFnc: n.lt.0 .or. n.gt.nCoSet-1 ### : ### ### : ### ### : ############################################################################### : ############################################################################### : Coset index -1 is wrong! : --- Stop Module: gateway at Tue Dec 18 15:56:30 2012 /rc= _INTERNAL_ERROR_ --- : Some internal inconsistency of the code was detected : Non-zero return code - check program input/output : --- Stop Module: auto at Tue Dec 18 15:56:30 2012 /rc= _INTERNAL_ERROR_ --- : --- Module auto spent 7 seconds : Any suggestions what next step should be ? I have not installed GA. : Any help much appreciated!