[molpro-user] Error in ci test jobs

Fri Sep 20 12:11:47 BST 2013

Dear Andy,
Here is the CONFIG file.
Thank you
-- 
Elisa

Le 20/09/2013 13:02, Andy May a écrit :
> Elisa,
>
> What type of Molpro install is this? If binary can you let us know the 
> package name, and if built from source code please send the CONFIG file.
>
> Best wishes,
>
> Andy
>
> On 20/09/13 10:05, Elisa Rebolini wrote:
>> Hello list,
>> I'm trying to make a ci+dft calculation for the Helium atom
>> It works fine with cisd but fails with ci.
>> I ran the example 
>> https://www.molpro.net/info/2012.1/examples/h2o_cepa1.com
>> and got the same error
>>
>>     1PROGRAM * CI (Multireference internally contracted CI) Authors:
>>     H.-J. Werner, P.J. Knowles, 1987
>>
>>
>>       Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.00D-06
>>
>>       Number of optimized states:  1  Roots:   1
>>       Number of reference states:  1  Roots:   1
>>
>>       Reference symmetry:                   1   Singlet
>>       Number of electrons:                 10
>>       Maximum number of shells:             3
>>       Maximum number of spin couplings:     2
>>
>>       Reference space:        1 conf        1 CSFs
>>       N elec internal:        1 conf        1 CSFs
>>       N-1 el internal:        4 conf        4 CSFs
>>       N-2 el internal:       10 conf       16 CSFs
>>
>>       Number of electrons in valence space: 8
>>       Maximum number of open shell orbitals in reference space: 0
>>       Maximum number of open shell orbitals in internal spaces: 4
>>
>>
>>       Number of core orbitals:           1 (   1   0   0   0 )
>>       Number of closed-shell orbitals:   4 (   2   1   1   0 )
>>       Number of external orbitals:      19 (   8   3   6   2 )
>>
>>       Molecular orbitals read from record     2100.2 Type=RHF/CANONICAL
>>     (state 1.1)
>>
>>       Integral transformation finished. Total CPU:   0.00 sec, npass= 1
>>     Memory used:   0.07 MW
>>
>>       Number of p-space configurations:   1
>>
>>       GLOBAL ERROR fehler on processor   0
>>
>> I could stay with cisd but as I want excited states I need to use ci.
>> Has anybody have an idea about this problem ?
>> Thanks
>> -- 
>> Elisa Rebolini
>>
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>>

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# MOLPRO CONFIG generated at Tue Jul 16 14:46:28 CEST 2013, for host clastos.lct.jussieu.fr, SHA1=

CONFIGURE_OPTIONS= "-var" "PREFIX=/home/rebolini/programs/molpro/Molpro" "-var" "INSTBIN=/home/rebolini/programs/molpro/Molpro/bin"

AR=ar
ARCHNAME=Linux/x86_64
ARFLAGS=-rS
AWK=awk
BIBTEX=/usr/bin/bibtex
BLASLIB=-L/usr/lib64 -lblas
BUILD=s
CAT=cat
CC=/usr/bin/gcc
CCVERSION=4.1.2
CC_FRONT=
CDEBUG=-g $(addprefix $(CDEFINE),_DEBUG)
CDEFINE=-D
CFLAGS=-m64 -Wcast-align -Wcast-qual -Wchar-subscripts -Wcomment -Wdeclaration-after-statement -Wformat -Wimplicit -Wimplicit-function-declaration -Wimplicit-int -Wmain -Wmissing-braces -Wmultichar -Wnested-externs -Wparentheses -Wpointer-arith -Wreturn-type -Wsequence-point -Wsign-compare -Wswitch -Wtrigraphs -Wunknown-pragmas -Wunused-function -Wunused-label -Wunused-value -Wunused-variable -Wwrite-strings -pedantic -Wno-long-long
CLDFLAGS=
CLEAN=git clean -X -d -f
CMPPINCLUDE=
COPT=-O3
COPT0=-O0
COPT1=-O1
COPT2=-O2
COPT3=-O3
CP=cp -p
CPROFILE=-p
CUDACC=
CUDACCVERSION=
CUDACDEBUG=-g $(addprefix $(CUDACDEFINE),_DEBUG)
CUDACDEFINE=-D
CUDACFLAGS=
CUDACOPT=
CUDACOPT0=-O0
CUDACOPT1=-O1
CUDACOPT2=-O2
CUDACOPT3=-O3
CUDACPROFILE=-p
CXX=/usr/bin/g++
CXXFLAGS=$(filter-out -Wdeclaration-after-statement -Wimplicit -Wimplicit-function-declaration -Wimplicit-int -Wmain -Wnested-externs -Wpointer-sign,$(CFLAGS))
DOXYGEN=
ECHO=/bin/echo
EXPORT=export
F90FLAGS=
FC=/usr/local/pgi/linux86-64/10.2/bin/pgf90
FCVERSION=10.2-0
FDEBUG=-g $(addprefix $(FDEFINE),_DEBUG)
FDEFINE=-D
FFLAGS=-i8 -r8 -pc 64 -Mcache_align -Mnoopenmp
FLDFLAGS=
FOPT=-fastsse
FOPT0=-O0
FOPT1=-O1
FOPT2=-O2
FOPT3=-O3
FPP=-Mpreprocess
FPROFILE=-p
FSTATIC=
HOSTFILE_FORMAT=
INSTBIN=/home/rebolini/programs/molpro/Molpro/bin
INST_PL=0
INTEGER=8
LAPACKLIB=-L/usr/lib64 -llapack
LATEX2HTML=
LAUNCHER=
LD_ENV=
LD_ENVNAME=LD_LIBRARY_PATH
LIBRARY_SUFFIX=a
LIBS=-lrt -lpthread -L/home/rebolini/programs/molpro/Molpro/src/boost-install/lib -lboost_system -lboost_thread -L/usr/lib/gcc/x86_64-redhat-linux/4.1.2 -lstdc++
LN=ln -s
MACROS=MOLPRO MOLPRO_bug3971 MOLPRO_pgi_getenv HAVE_BOOST_THREADS HAVE_SSE2 _I8_ BLAS_INT=8 LAPACK_INT=8 MOLPRO_BLAS MOLPRO_LAPACK
MAKEDEPEND_OPTIONS=
MAKEINDEX=/usr/bin/makeindex
MAPLE=
MAX_INCREMENT_LIBRARY=0
MKDIR=mkdir -p
MODULE_FLAG=-I
MODULE_SUFFIX=mod
MPILIB=
MPPLIB=
OBJECT_SUFFIX=o
OPT0=
OPT1=
OPT2=gcc.F90
OPT3=
PAPER=a4paper
PARSE=parse-Linux-x86_64-i8.o
PDFLATEX=/usr/bin/pdflatex -halt-on-error
PNAME=molpros_2099_9_Linux_x86_64_i8
PREFIX=/home/rebolini/programs/molpro/Molpro/molpros_2099_9_Linux_x86_64_i8
PTSIZE=11
PYTHON=/usr/bin/python
RANLIB=ranlib
RM=rm -rf
SHELL=/bin/sh
STRIP=strip
SUFFIXES=F F90 c cpp
TAR=tar -cf
UNTAR=tar -xf
VERBOSE=@
VERSION=2099.9
XSD=/usr/bin/xmllint --noout --schema
XSLT=/usr/bin/xsltproc
YACC=bison -b y
bug3990=0

.SUFFIXES:
MAKEFLAGS+=-r
ifneq ($(LD_ENVNAME),)
$(LD_ENVNAME):=$(LD_ENV):$($(LD_ENVNAME))
endif