MOLDEN_CMO - what is it?

Posted by Piotr Stuglik on July 05, 2013 at 13:16:01:

Hi,

I've compiled Molcas 7.8 with GCC 4.8.0 compiler and OpenMPI 1.6.4. I try to run the tests but all but test016 fail. All fail at MOLDEN_CMO reference check. What is MOLDEN_CMO?

Below I provide data you may find useful. Thank you in advance.

Piotr

In the test000.log I get:

>>
--- Start Module: check at Fri Jul 5 12:39:39 2013
Actual value Reference Error Allowed
POTNUC 0.755967444171 0.755967444171 0.000E+00 0.100E-11
SEWARD_MLTPL1X 0.661404143598 0.661404143598 0.000E+00 0.100E-04
SEWARD_KINETIC 19.5145875177 19.5145875177 0.380E-10 0.100E-04
SEWARD_ATTRACT -6.51199683610 -6.51199683610 0.000E+00 0.100E-04
POTNUC 0.755967444171 0.755967444171 0.000E+00 0.100E-11
SEWARD_MLTPL1X 0.661404143598 0.661404143598 0.000E+00 0.100E-04
SEWARD_KINETIC 1.27494094530 1.27494094530 0.300E-11 0.100E-04
SEWARD_ATTRACT -3.35289243443 -3.35289243443 0.400E-11 0.100E-04
MOLDEN_CMO 3.78166343693 19.8622651686 0.161E+02 0.100E-01 Failed
MOLDEN_OCCUPATIO 0.00000000000 0.00000000000 0.000E+00 0.
MOLDEN_ENERGY___ -0.256793159612 -0.256793159612 0.000E+00 0.100E-01

--- Stop Module: check at Fri Jul 5 12:39:39 2013 /rc= _CHECK_ERROR_ ---

Your MOLCAS installation produces numbers, which are different from reference
<<

And in test000.err:

>>
--- Start Module: auto at Fri Jul 5 12:39:33 2013
>>> Export MOLCAS_PRINT=VERBOSE
--- Start Module: gateway at Fri Jul 5 12:39:34 2013
real 1.47
user 0.06
sys 0.12
--- Stop Module: gateway at Fri Jul 5 12:39:35 2013 /rc=0 ---
--- Start Module: check at Fri Jul 5 12:39:36 2013
real 0.34
user 0.02
sys 0.04
--- Stop Module: check at Fri Jul 5 12:39:36 2013 /rc=0 ---
--- Start Module: seward at Fri Jul 5 12:39:37 2013
real 1.38
user 0.10
sys 0.21
--- Stop Module: seward at Fri Jul 5 12:39:38 2013 /rc=0 ---
*** Making symbolic link for INPORB -> /home/lajkonik/molcas/new_molcas78-gf-openmpi164/Test/tmp/test000/test000.GssOrb
--- Start Module: check at Fri Jul 5 12:39:39 2013
real 0.19
user 0.01
sys 0.04
--- Stop Module: check at Fri Jul 5 12:39:39 2013 /rc= _CHECK_ERROR_ ---
--- Stop Module: auto at Fri Jul 5 12:39:39 2013 /rc= _CHECK_ERROR_ ---
--- Module auto spent 6 seconds
<<

molcas.rte:

>>
OS='Linux-x86_64'
PARALLEL='yes'
DEFMOLCASMEM='256'
DEFMOLCASDISK='20000'
RUNSCRIPT='$program $input'
RUNBINARY='/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/bin/mpirun -np $CPUS $program'
RUNBINARYSER='$program'
<<

Symbols:

>>
# Molcas build symbols generated by ./configure on Thu Jul 4 22:50:44 CEST 2013 for MOLCAS version 7.8 patch level 047.

# ./configure options, DO ONLY CHANGE BY RERUNNING CONFIGURE.
OS='Linux-x86_64'
COMPILER='gf'
SPEED='safe'
PARALLEL='yes'
SHARED='no'
MSGPASS='ompi'
CONNECT=''
LUSTRE=''
PAR_ROOT='/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/'
PAR_RUN='/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/bin/mpirun'
PAR_ARGS=' '
ADRMODE='64'
USEOMP=''
USEDFLAGS='-compiler gf -parallel ompi -par_root /usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/ -par_run /usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/bin/mpirun'

# Machine.
HW='x86_64'

# Standard commands.
SH='/bin/sh'
MAKE='/usr/bin/gmake'
CP='/bin/cp'
MV='/bin/mv'
RM='/bin/rm'
LS='/bin/ls'
TR='/usr/bin/tr'
AWK='/bin/awk'
SED='/bin/sed'
GREP='/bin/grep'
HEAD='/usr/bin/head'
CHMOD='/bin/chmod'
FIND='/usr/bin/find'
MKDIR='/bin/mkdir'
LN='/bin/ln'
SOFTLINK='-L'
WC='/usr/bin/wc'
MORE='/bin/more'
CAT='/bin/cat'
AR='/usr/local/gcc/4.8.0/bin/ar'
UUENCODE='/usr/bin/uuencode'
PERL='/usr/bin/perl'
UNALIAS='unalias -a'
RANLIB='/usr/local/gcc/4.8.0/bin/ranlib'

# Compilers.
PPFLAGS='-D_GNU_ -D_LINUX_ -D_MOLCAS_MPP_ -D_MOLCAS_ -I${GAINC} -I${INCDIR} -I/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/include'
CPP='/usr/local/gcc/4.8.0/bin/cpp'
CPPFLAGS='-P -C -D_GNU_ -D_LINUX_ -D_MOLCAS_MPP_ -D_MOLCAS_ -I${GAINC} -I${INCDIR} -I/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/include'
F77='/usr/local/gcc/4.8.0/bin/gfortran'
F77FLAGS='-O2 -Wuninitialized -fdefault-integer-8 -D_I8_ -DEXT_INT -I. -I../Include -D_GNU_ -D_LINUX_ -D_MOLCAS_MPP_ -D_MOLCAS_ -I${GAINC} -I${INCDIR} -I/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/include -x f77-cpp-input'
F77NOWARN=''
F77STATIC='-fno-automatic -finit-local-zero'
F90='/usr/local/gcc/4.8.0/bin/gfortran'
F90FLAGS='-O2 -Wuninitialized -fdefault-integer-8 -D_I8_ -DEXT_INT -I. -I../Include -D_GNU_ -D_LINUX_ -D_MOLCAS_MPP_ -D_MOLCAS_ -I${GAINC} -I${INCDIR} -I/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/include'
F90MOD='-I'
F90ENABLE='YES'
FPREPROC='f'
PCOMPILER='/usr/local/gcc/4.8.0/bin/gcc'
CC='/usr/local/gcc/4.8.0/bin/gcc'
CFLAGS='-O2 -Wuninitialized -D_I8_ -m64 -D_GNU_ -D_LINUX_ -D_MOLCAS_MPP_ -D_MOLCAS_ -I${GAINC} -I${INCDIR} -I/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/include'
SFLAGS=''
LDFLAGS=' '
CLDFLAGS=''
OGLFLAGS='-lGL -lglut -lGLU -lm'
PLDFLAGS=''
PCFLAGS=''
DEMO=''
GARBLE=''
BOUND=''
MOLCASWIN32='no'

# External libraries.
XLIB='-L/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/lib -lmpi -lmpi_f77 '

# Molcas.
INCDIR='../Include'
PRGM_LIST=' gateway seward scf rasscf check alaska caspt2 casvb ccsdt chcc cht3 ciiscmng cmocorr cpf dynamix espf expbas ffpt findsym genano geo grid_it guessorb guga gugaci gugadrt localisation loop mbpt2 mckinley mclr motra mrci mula parnell quater rassi single_aniso slapaf vibrot loprop numerical_gradient last_energy '
UTIL_LIST=' alaska_util amfi_util blas_util casvb_util ccsd_util ccsort_util cct3_util cholesky_util clones_util dft_util dkh_old_util dkh_util espf_util essl2_util essl_util faiemp_util fmm_util fock_util gateway_util grid_util guessorb_util gugaci_util hyper_util imls_util integral_util io_util lapack_util localisation_util loprop_util lucia_util memory_util molcas_ci_util molpro_util nq_util oneint_util parallel_util pcm_util peekpoke_util ppint_util property_util quadpack_util quater_util ri_util runfile_util rys_util sort_util system_util transform_util util xml_util '
MANUALS='manual'
MOLCASDRIVER='/home/lajkonik/bin'
DEFMOLCASMEM='256'
DEFMOLCASDISK='20000'

# Global arrays.
GASTAMP='g/.ga'
GADIR='../../g'
GADIREXT=''
GADIR_REL='g'
GAINC='../../g/include'
GALIB='-L../../g/lib/LINUX64 -lglobal -larmci -lpario -lma -lmolcas'
GATARGET='LINUX64'
GAOPTIONS='FC="/usr/local/gcc/4.8.0/bin/gfortran" CC="/usr/local/gcc/4.8.0/bin/gcc" FOPT="" COPT="" MPI_INCLUDE="/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/include" MPI_LIB="/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/lib" LIBMPI="-lmpi -lmpi_f77" MSG_COMMS=MPI libs'

# Commands for running executables.
RUNSCRIPT='$program $input'
RUNBINARY='/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/bin/mpirun -np $CPUS $program'

# Quietness.
QUIET='no'

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Comments:
: Hi, : I've compiled Molcas 7.8 with GCC 4.8.0 compiler and OpenMPI 1.6.4. I try to run the tests but all but test016 fail. All fail at MOLDEN_CMO reference check. What is MOLDEN_CMO? : Below I provide data you may find useful. Thank you in advance. : Piotr : In the test000.log I get: : >> : --- Start Module: check at Fri Jul 5 12:39:39 2013 : Actual value Reference Error Allowed : POTNUC 0.755967444171 0.755967444171 0.000E+00 0.100E-11 : SEWARD_MLTPL1X 0.661404143598 0.661404143598 0.000E+00 0.100E-04 : SEWARD_KINETIC 19.5145875177 19.5145875177 0.380E-10 0.100E-04 : SEWARD_ATTRACT -6.51199683610 -6.51199683610 0.000E+00 0.100E-04 : POTNUC 0.755967444171 0.755967444171 0.000E+00 0.100E-11 : SEWARD_MLTPL1X 0.661404143598 0.661404143598 0.000E+00 0.100E-04 : SEWARD_KINETIC 1.27494094530 1.27494094530 0.300E-11 0.100E-04 : SEWARD_ATTRACT -3.35289243443 -3.35289243443 0.400E-11 0.100E-04 : MOLDEN_CMO 3.78166343693 19.8622651686 0.161E+02 0.100E-01 Failed : MOLDEN_OCCUPATIO 0.00000000000 0.00000000000 0.000E+00 0. : MOLDEN_ENERGY___ -0.256793159612 -0.256793159612 0.000E+00 0.100E-01 : --- Stop Module: check at Fri Jul 5 12:39:39 2013 /rc= _CHECK_ERROR_ --- : Your MOLCAS installation produces numbers, which are different from reference : << : And in test000.err: : >> : --- Start Module: auto at Fri Jul 5 12:39:33 2013 : >>> Export MOLCAS_PRINT=VERBOSE : --- Start Module: gateway at Fri Jul 5 12:39:34 2013 : real 1.47 : user 0.06 : sys 0.12 : --- Stop Module: gateway at Fri Jul 5 12:39:35 2013 /rc=0 --- : --- Start Module: check at Fri Jul 5 12:39:36 2013 : real 0.34 : user 0.02 : sys 0.04 : --- Stop Module: check at Fri Jul 5 12:39:36 2013 /rc=0 --- : --- Start Module: seward at Fri Jul 5 12:39:37 2013 : real 1.38 : user 0.10 : sys 0.21 : --- Stop Module: seward at Fri Jul 5 12:39:38 2013 /rc=0 --- : *** Making symbolic link for INPORB -> /home/lajkonik/molcas/new_molcas78-gf-openmpi164/Test/tmp/test000/test000.GssOrb : --- Start Module: check at Fri Jul 5 12:39:39 2013 : real 0.19 : user 0.01 : sys 0.04 : --- Stop Module: check at Fri Jul 5 12:39:39 2013 /rc= _CHECK_ERROR_ --- : --- Stop Module: auto at Fri Jul 5 12:39:39 2013 /rc= _CHECK_ERROR_ --- : --- Module auto spent 6 seconds : << : molcas.rte: : >> : OS='Linux-x86_64' : PARALLEL='yes' : DEFMOLCASMEM='256' : DEFMOLCASDISK='20000' : RUNSCRIPT='$program $input' : RUNBINARY='/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/bin/mpirun -np $CPUS $program' : RUNBINARYSER='$program' : << : Symbols: : >> : # Molcas build symbols generated by ./configure on Thu Jul 4 22:50:44 CEST 2013 for MOLCAS version 7.8 patch level 047. : # ./configure options, DO ONLY CHANGE BY RERUNNING CONFIGURE. : OS='Linux-x86_64' : COMPILER='gf' : SPEED='safe' : PARALLEL='yes' : SHARED='no' : MSGPASS='ompi' : CONNECT='' : LUSTRE='' : PAR_ROOT='/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/' : PAR_RUN='/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/bin/mpirun' : PAR_ARGS=' ' : ADRMODE='64' : USEOMP='' : USEDFLAGS='-compiler gf -parallel ompi -par_root /usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/ -par_run /usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/bin/mpirun' : # Machine. : HW='x86_64' : # Standard commands. : SH='/bin/sh' : MAKE='/usr/bin/gmake' : CP='/bin/cp' : MV='/bin/mv' : RM='/bin/rm' : LS='/bin/ls' : TR='/usr/bin/tr' : AWK='/bin/awk' : SED='/bin/sed' : GREP='/bin/grep' : HEAD='/usr/bin/head' : CHMOD='/bin/chmod' : FIND='/usr/bin/find' : MKDIR='/bin/mkdir' : LN='/bin/ln' : SOFTLINK='-L' : WC='/usr/bin/wc' : MORE='/bin/more' : CAT='/bin/cat' : AR='/usr/local/gcc/4.8.0/bin/ar' : UUENCODE='/usr/bin/uuencode' : PERL='/usr/bin/perl' : UNALIAS='unalias -a' : RANLIB='/usr/local/gcc/4.8.0/bin/ranlib' : # Compilers. : PPFLAGS='-D_GNU_ -D_LINUX_ -D_MOLCAS_MPP_ -D_MOLCAS_ -I${GAINC} -I${INCDIR} -I/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/include' : CPP='/usr/local/gcc/4.8.0/bin/cpp' : CPPFLAGS='-P -C -D_GNU_ -D_LINUX_ -D_MOLCAS_MPP_ -D_MOLCAS_ -I${GAINC} -I${INCDIR} -I/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/include' : F77='/usr/local/gcc/4.8.0/bin/gfortran' : F77FLAGS='-O2 -Wuninitialized -fdefault-integer-8 -D_I8_ -DEXT_INT -I. -I../Include -D_GNU_ -D_LINUX_ -D_MOLCAS_MPP_ -D_MOLCAS_ -I${GAINC} -I${INCDIR} -I/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/include -x f77-cpp-input' : F77NOWARN='' : F77STATIC='-fno-automatic -finit-local-zero' : F90='/usr/local/gcc/4.8.0/bin/gfortran' : F90FLAGS='-O2 -Wuninitialized -fdefault-integer-8 -D_I8_ -DEXT_INT -I. -I../Include -D_GNU_ -D_LINUX_ -D_MOLCAS_MPP_ -D_MOLCAS_ -I${GAINC} -I${INCDIR} -I/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/include' : F90MOD='-I' : F90ENABLE='YES' : FPREPROC='f' : PCOMPILER='/usr/local/gcc/4.8.0/bin/gcc' : CC='/usr/local/gcc/4.8.0/bin/gcc' : CFLAGS='-O2 -Wuninitialized -D_I8_ -m64 -D_GNU_ -D_LINUX_ -D_MOLCAS_MPP_ -D_MOLCAS_ -I${GAINC} -I${INCDIR} -I/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/include' : SFLAGS='' : LDFLAGS=' ' : CLDFLAGS='' : OGLFLAGS='-lGL -lglut -lGLU -lm' : PLDFLAGS='' : PCFLAGS='' : DEMO='' : GARBLE='' : BOUND='' : MOLCASWIN32='no' : # External libraries. : XLIB='-L/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/lib -lmpi -lmpi_f77 ' : # Molcas. : INCDIR='../Include' : PRGM_LIST=' gateway seward scf rasscf check alaska caspt2 casvb ccsdt chcc cht3 ciiscmng cmocorr cpf dynamix espf expbas ffpt findsym genano geo grid_it guessorb guga gugaci gugadrt localisation loop mbpt2 mckinley mclr motra mrci mula parnell quater rassi single_aniso slapaf vibrot loprop numerical_gradient last_energy ' : UTIL_LIST=' alaska_util amfi_util blas_util casvb_util ccsd_util ccsort_util cct3_util cholesky_util clones_util dft_util dkh_old_util dkh_util espf_util essl2_util essl_util faiemp_util fmm_util fock_util gateway_util grid_util guessorb_util gugaci_util hyper_util imls_util integral_util io_util lapack_util localisation_util loprop_util lucia_util memory_util molcas_ci_util molpro_util nq_util oneint_util parallel_util pcm_util peekpoke_util ppint_util property_util quadpack_util quater_util ri_util runfile_util rys_util sort_util system_util transform_util util xml_util ' : MANUALS='manual' : MOLCASDRIVER='/home/lajkonik/bin' : DEFMOLCASMEM='256' : DEFMOLCASDISK='20000' : # Global arrays. : GASTAMP='g/.ga' : GADIR='../../g' : GADIREXT='' : GADIR_REL='g' : GAINC='../../g/include' : GALIB='-L../../g/lib/LINUX64 -lglobal -larmci -lpario -lma -lmolcas' : GATARGET='LINUX64' : GAOPTIONS='FC="/usr/local/gcc/4.8.0/bin/gfortran" CC="/usr/local/gcc/4.8.0/bin/gcc" FOPT="" COPT="" MPI_INCLUDE="/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/include" MPI_LIB="/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/lib" LIBMPI="-lmpi -lmpi_f77" MSG_COMMS=MPI libs' : # Commands for running executables. : RUNSCRIPT='$program $input' : RUNBINARY='/usr/local/mpi/gcc-4.8.0/openmpi-1.6.4/bin/mpirun -np $CPUS $program' : # Quietness. : QUIET='no'

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