[molpro-user] ERROR on big_normal_ccsd benchmark

[Vitaliy V. Koval]

Dear MOLPRO Developers,

We are using new machine on 4xX7560 under SLES 11 Sp1.
We have icc/icpc & ifort v.12.

I compiled Molpro 2010.1 during several days. I tried GA-5.0.1, GA-4.3.3, 
mpich2-1.3.1 in deferent combinations (mpich2 only, ga with tcgmsg, ga 
with tcgmsg-mpi, ga with mpi).

But I found error on standard benchmark big_normal_ccsd running on 4 cores
again and again:

...
MP2 singlet pair energy:              -1.15356206
MP2 triplet pair energy:              -0.73909169
MP2 correlation energy:               -1.89265374
MP2 total energy:                   -996.26126956

SCS-MP2 correlation energy:           -1.84415374   (PS=  1.200000  PT= 
0.333333)
SCS-MP2 total energy:               -996.21276956
iprocs=                     0   mpp_state=                     2   ifield=
                      0   iadd=                     0
? Error
? Field CCDIIS not defined in mpp_state=2
? The problem occurs in add_mpptim

GLOBAL ERROR fehler on processor   0


In the end I tried simplest variant (ga w tcgmsg, ga-4-3-3). Please, find 
attached CONFIG. Unfortunately, result was the same.

I would be grateful if you could give me some clues.

Kind regards,
Vitaliy Koval.
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# MOLPRO CONFIG generated at Mon Feb  7 12:35:13 MSK 2011, for host rx600

CONFIGURE_OPTIONS="-icc" "-ifort" "-instroot" "/usr/local/molpro" "-blaspath" "/usr/local/intel/composerxe-2011.1.107/mkl/lib/intel64" "-mpp" "-mppbase" "/usr/local/ga" 

AR=ar
ARCHNAME=Linux/x86_64
ARFLAGS=-rS
AWK=awk
BIBTEX=
BLASLIB=-L/usr/local/intel/composerxe-2011.1.107/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
BUILD=p
CAT=cat
CC=/usr/local/intel/composerxe-2011.1.107/composerxe-2011.1.107/bin/intel64/icc
CCVERSION=12.0.0
CC_FRONT=
CDEBUG=-g $(addprefix $(CDEFINE),_DEBUG)
CDEFINE=-D
CFLAGS=-ftz -fPIC -vec-report0 -DINT64
CLEARSPEEDLIB=
CMPPINCLUDE=/usr/local/ga/include
COPT=-O2
COPT0=-O0
COPT1=-O1
COPT2=-O2
COPT3=-O3
CP=cp -p
CPROFILE=-p
CSCN=cscn
CSFLAGS=-O3 -I. --dynamic
CUDACC=
CUDACCVERSION=
CUDACDEBUG=-g $(addprefix $(CUDACDEFINE),_DEBUG)
CUDACDEFINE=-D
CUDACFLAGS=
CUDACOPT=
CUDACOPT0=-O0
CUDACOPT1=-O1
CUDACOPT2=-O2
CUDACOPT3=-O3
CUDACPROFILE=-p
CXX=/usr/local/intel/composerxe-2011.1.107/composerxe-2011.1.107/bin/intel64/icpc
CXXFLAGS=$(CFLAGS)
DOXYGEN=
ECHO=echo
EXPORT=export
F90FLAGS=
FC=/usr/local/intel/composerxe-2011.1.107/composerxe-2011.1.107/bin/intel64/ifort
FCVERSION=12.0.0
FDEBUG=-g $(addprefix $(FDEFINE),_DEBUG)
FDEFINE=-D
FFLAGS=-i8 -r8 -pc64 -fPIC -auto -vec-report0 -warn nousage -cxxlib
FOPT=-O3
FOPT0=-O0
FOPT1=-O1
FOPT2=-O2
FOPT3=-O3
FPP=-fpp
FPROFILE=-p
FSTATIC=
FTCFLAGS=molpro unix unix-i8 Linux lapack mpp blas
HDF5INCLDE=
HDF5LIB=
HOSTFILE_FORMAT=%u %N %n %x %d
INSTBIN=/usr/local/molpro/bin
INSTHTML=/root/public_html/molpro/molpro2010.1
INSTLIB=/usr/local/molpro/lib/molprop_2010_1_Linux_x86_64_i8
INST_PL=0
INTEGER=8
LAPACKLIB=
LATEX2HTML=
LAUNCHER=/usr/local/ga/tcgmsg/ipcv4.0/parallel %x
LD_ENV=/usr/local/intel/composerxe-2011.1.107/composerxe-2011.1.107/compiler/lib/intel64:/usr/local/intel/composerxe-2011.1.107/mkl/lib/intel64
LD_ENVNAME=LD_LIBRARY_PATH
LIBRARY_SUFFIX=a
LIBS=
LIBS_FRONT=
LINKOPT=
LINKOPT_FRONT=
LN=ln -s
MACROS=MOLPRO MOLPRO_ifort MOLPRO_f2003 GA_TOOLS GA_TCGMSG _I8_ BLAS_INT=8 LAPACK_INT=8 MOLPRO_FORCE_VECTOR MOLPRO_NEXTSCALAR MOLPRO_NO_RECURRENCE MOLPRO_NOVECTOR MOLPRO_SHORTLOOP _MOLCAS_MPP_
MAKEDEPEND_OPTIONS=
MAKEINDEX=
MAPLE=
MKDIR=mkdir -p
MODULE_FLAG=-I
MODULE_SUFFIX=mod
MPILIB=
MPPLIB=-L/usr/local/ga/lib/LINUX64 -ltcgmsg -lglobal -lma -lpario -larmci
OBJECT_SUFFIX=o
OPT0=
OPT1=explicit_util.f cclocal.f utlmar.F matrix1.F
OPT2=
OPT3=
PAPER=a4paper
PARSE=parse-Linux-x86_64-i8.o
PDFLATEX=
PNAME=molprop_2010_1_Linux_x86_64_i8
PTSIZE=11
RANLIB=ranlib
RM=rm -rf
SHELL=/bin/sh
STRIP=strip
SUFFIXES=f F f90 F90 c cpp
TAR=tar -cf
UNTAR=tar -xf
VERSION=2010.1
XSD=/usr/bin/xmllint --noout --schema
XSLT=/usr/bin/xsltproc
YACC=bison -b y

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