[molpro-user] Compiling on AMD
Thorsten Stolper
Tho_one at gmx.de
Tue Sep 4 22:10:21 BST 2012
Hi Andy,
sorry for the delay and thanks for the reply. Recently I managed to
compile it, though some issues remain of course. To do that, I added
some includes ("common/maxbfn" and "common/nbo") to the functions in
user.F that were giving the errors (region_spectra, noi_calculation). I
admit that I did it more or less not knowing if that's the right thing
to do. But after that it compiled fine. The testjobs showed the same
errors though and some additional were introduced, which resulted in
bogus results for some jobs. That also seems to be a cause of the Open64
compiler suite, since it even occurred with the Intel MKL and Open64.
Last time I really didn't think about the possibility, that my
development version wasn't up to date ;). I actually just copied the
directory to another computer and recompiled it, so it's most certainly
not the newest snapshot. Nevertheless, this should be the SHA1:
cf690dd233fe1b6e8478b1244842594ccedb38c8
I attached the files you requested. For the Intel compiled and the
Open64 version I also attached textfiles with a list of testjob
failures. The output file is from the Intel version. There might be
outputs with different errors though. If you also need examples for
those, I'll be happy to send them in another mail.
Thanks and best wishes,
Thorsten
On 08/21/2012 11:57 AM, Andy May wrote:
> Thorsten,
>
> I have just this week tested Molpro with AMD 4.5.2 compilers and found
> no problems in building 2010.1 or a serial copy of the development
> branch. There are problems with building the parallel development
> version (which are more generic and affect other compilers). Certainly
> there were no problems compiling file user.F.
>
> Can you send the CONFIG file for the build? Also, what is the git SHA1
> for the development clone you have?
>
> If you also send the Intel CONFIG file, list of testjob failures, and
> one of the failing output files then I will take a look.
>
> Best wishes,
>
> Andy
>
> On 21/08/12 08:32, Thorsten Stolper wrote:
>> Hi all,
>>
>> I hope this wasn't already discussed and I was just too ignorant to find
>> it.
>> I got a development version of Molpro and would like to compile it on an
>> AMD machine. That's why I would ultimately like to use the AMD Open64
>> compiler suite with their ACML library. It compiles fine using the Intel
>> Composer XE compiler suite and their MKL. But if I just swap their
>> library for ACML, I get a linkage error at the end (though I used the
>> AMD binaries for the Intel compilers).
>> If I use OpenCC and OpenF90 however, I already get errors at
>> compilation. This reads:
>>
>> "Assignment of a LOGICAL(KIND=8) expression to a REAL(KIND=8) variable
>> is not allowed."
>>
>> in src/util/user.F
>> Are those problems known and is there (going to be) a fix for that, or
>> am I missing something?
>> Btw, I'm using the newest versions of the compiler suite (4.5.2) and
>> library (5.1.0).
>>
>> And something different I noticed with the intel-compiled version:
>> If I run the tests I'm getting a few calculations which abort with
>> errors. But all of the just complain about too few RAM that was
>> assigned. So I wonder if that should just be changed in the input, or if
>> there's some inefficiencies in my compiled version (because there's so
>> many of them).
>>
>> thanks and best wishes,
>> Thorsten
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
-------------- next part --------------
# MOLPRO CONFIG generated at Tue Sep 4 15:02:12 CEST 2012, for host kumo-pc
CONFIGURE_OPTIONS="-icc" "-ifort" "-i8"
AR=ar
ARCHNAME=Linux/x86_64
ARFLAGS=-rS
AWK=awk
BIBTEX=/usr/bin/bibtex
BLASLIB=-L/opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
BUILD=s
CAT=cat
CC=/opt/intel/composer_xe_2011_sp1.7.256/bin/intel64/icc
CCVERSION=12.1.0
CC_FRONT=
CDEBUG=-g $(addprefix $(CDEFINE),_DEBUG)
CDEFINE=-D
CFLAGS=-ftz -vec-report0
CLEAN=echo 'target clean only available with git cloned versions, please unpack the tarball again'
CLEARSPEEDLIB=
CMPPINCLUDE=
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 $(CUDACDEFINE),_DEBUG)
CUDACDEFINE=-D
CUDACFLAGS=
CUDACOPT=
CUDACOPT0=-O0
CUDACOPT1=-O1
CUDACOPT2=-O2
CUDACOPT3=-O3
CUDACPROFILE=-p
CXX=/opt/intel/composer_xe_2011_sp1.7.256/bin/intel64/icpc
CXXFLAGS=$(CFLAGS)
DOXYGEN=
ECHO=echo
EXPORT=export
F90FLAGS=-stand f03
FC=/opt/intel/composer_xe_2011_sp1.7.256/bin/intel64/ifort
FCVERSION=12.1.0
FDEBUG=-g $(addprefix $(FDEFINE),_DEBUG)
FDEFINE=-D
FFLAGS=-i8 -r8 -pc64 -auto -vec-report0 -warn nousage -cxxlib
FOPT=-O3
FOPT0=-O0
FOPT1=-O1
FOPT2=-O2
FOPT3=-O3
FPP=-fpp
FPROFILE=-p
FSTATIC=
HOSTFILE_FORMAT=
INSTBIN=
INST_PL=0
INTEGER=8
LAPACKLIB=
LATEX2HTML=
LAUNCHER=
LD_ENV=/opt/intel/composer_xe_2011_sp1.7.256/compiler/lib/intel64:/opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64
LD_ENVNAME=LD_LIBRARY_PATH
LIBRARY_SUFFIX=a
LIBS=-lrt -lpthread
LINKOPT=
LN=ln -s
MACROS=MOLPRO MOLPRO_f2003 HAVE_SSE2 _I8_ BLAS_INT=8 LAPACK_INT=8 MOLPRO_FORCE_VECTOR MOLPRO_HPDIR MOLPRO_NEXTSCALAR MOLPRO_NO_RECURRENCE MOLPRO_NOVECTOR MOLPRO_SCALAR MOLPRO_SHORTLOOP HAVE_BOOST_THREADS MOLPRO_BLAS MOLPRO_LAPACK
MAKEDEPEND_OPTIONS=
MAKEINDEX=/usr/bin/makeindex
MAPLE=
MAX_INCREMENT_LIBRARY=0
MKDIR=mkdir -p
MODULE_FLAG=-I
MODULE_SUFFIX=mod
MPILIB=
MPPLIB=
OBJECT_SUFFIX=o
OPT0=copyc6.F
OPT1=explicit_util.F cclocal.F utlmar.F matrix1.F avcc.F koopro4.F
OPT2=tstfnc.F dftgrid.F lmo_symmetry.F mrf12_singles.F90 basis_integral_shells.F integrals.F90 geminal.F gcc.F90
OPT3=
PAPER=a4paper
PARSE=parse-Linux-x86_64-i8.o
PDFLATEX=/usr/bin/pdflatex -halt-on-error
PNAME=molpros_2010_2_Linux_x86_64_i8
PREFIX=/usr/local/molpro/molpros_2010_2_Linux_x86_64_i8
PTSIZE=11
RANLIB=ranlib
RM=rm -rf
SHELL=/bin/sh
STRIP=strip
SUFFIXES=F F90 c cpp
TAR=tar -cf
UNTAR=tar -xf
VERBOSE=@
VERSION=2010.2
XSD=/usr/bin/xmllint --noout --schema
XSLT=/usr/bin/xsltproc
YACC=bison -b y
.SUFFIXES:
MAKEFLAGS+=-r
ifneq ($(LD_ENVNAME),)
$(LD_ENVNAME):=$(LD_ENV):$($(LD_ENVNAME))
endif
-------------- next part --------------
testjobs/c2h4_lmp2.errout
testjobs/dftacg_h2o_vdz.errout
testjobs/form_atoml.errout
testjobs/form_dlmp2.errout
testjobs/form_dual.errout
testjobs/form_lccsd.errout
testjobs/form_lmp2.errout
testjobs/form_luccsd.errout
testjobs/form_mp2pert.errout
testjobs/form_optdlmp2.errout
testjobs/form_optlmp2.errout
testjobs/form_optloc.errout
testjobs/form_optlqci.errout
testjobs/furan_mp2grad.errout
testjobs/h2o_atten-lmp2.errout
testjobs/h2o_ccrest_direct.errout
testjobs/h2o_ccrest.errout
testjobs/h2o_dfit.errout
testjobs/h2o_dflmp2f12.errout
testjobs/h2odim_enepart_direct.errout
testjobs/h2odim_enepart.errout
testjobs/h2odimer1_lmp2.errout
testjobs/h2odimer2_lmp2.errout
testjobs/h2odimer_lccsd_direct.errout
testjobs/h2odimer_lccsd.errout
testjobs/h2odimer_lccsd_rest.errout
testjobs/h2odim_restdom.errout
testjobs/h2o_fit-lmp2.errout
testjobs/h2o_lccsd.errout
testjobs/h2o_local.errout
testjobs/h2o_mltp_direct1.errout
testjobs/h2o_mltp_direct2.errout
testjobs/h2o_mltp-lmp2.errout
testjobs/h2o_mp2pol_local.errout
testjobs/h2o_opt_dflmp2.errout
testjobs/h2o_vci_restart.errout
testjobs/he2ne2_mltprsc.errout
testjobs/local_symmetry_df.errout
testjobs/local_symmetry.errout
testjobs/loc_eom3.errout
testjobs/loc_eom.errout
testjobs/propane_lccsd.errout
testjobs/propane_lmp4.errout
testjobs/wadim_restdom.errout
-------------- next part --------------
# MOLPRO CONFIG generated at Tue Aug 21 14:29:29 CEST 2012, for host kumo-pc
CONFIGURE_OPTIONS="-opencc" "-openf90" "-i8" "-blas" "-blaspath" "/opt/acml5.1.0/open64_64_fma4_int64/lib/" "-opencc" "-openf90" "-noopenmp" "-i8" "-blas" "-blaspath" "/opt/acml5.1.0_old/open64_64_fma4_int64/lib/"
AR=ar
ARCHNAME=Linux/x86_64
ARFLAGS=-rS
AWK=awk
BIBTEX=/usr/bin/bibtex
BLASLIB=-L/opt/acml5.1.0_old/open64_64_fma4_int64/lib -lacml
BUILD=s
CAT=cat
CC=/opt/bin/opencc
CCVERSION=4.5.2
CC_FRONT=
CDEBUG=-g $(addprefix $(CDEFINE),_DEBUG)
CDEFINE=-D
CFLAGS=
CLEAN=echo 'target clean only available with git cloned versions, please unpack the tarball again'
CLEARSPEEDLIB=
CMPPINCLUDE=
COPT=-O3
COPT0=-O0
COPT1=-O1
COPT2=-O2
COPT3=-O3
CP=cp -p
CPROFILE=-p
CSCN=cscn
CSFLAGS=-O3 -I. --dynamic
CUDACC=
CUDACCVERSION=
CUDACDEBUG=-g $(addprefix $(CUDACDEFINE),_DEBUG)
CUDACDEFINE=-D
CUDACFLAGS=
CUDACOPT=
CUDACOPT0=-O0
CUDACOPT1=-O1
CUDACOPT2=-O2
CUDACOPT3=-O3
CUDACPROFILE=-p
CXX=/opt/bin/openCC
CXXFLAGS=$(CFLAGS)
DOXYGEN=
ECHO=echo
EXPORT=export
F90FLAGS=
FC=/opt/bin/openf90
FCVERSION=4.5.2
FDEBUG=-g $(addprefix $(FDEFINE),_DEBUG)
FDEFINE=-D
FFLAGS=-i8 -r8 -fno-second-underscore -align64
FOPT=-O3
FOPT0=-O0
FOPT1=-O1
FOPT2=-O2
FOPT3=-O3
FPP=-ftpp
FPROFILE=-p
FSTATIC=
HOSTFILE_FORMAT=
INSTBIN=
INST_PL=0
INTEGER=8
LAPACKLIB=
LATEX2HTML=
LAUNCHER=
LD_ENV=/opt/acml5.1.0_old/open64_64_fma4_int64/lib
LD_ENVNAME=LD_LIBRARY_PATH
LIBRARY_SUFFIX=a
LIBS=-lrt -lstdc++ -lpthread
LINKOPT=
LN=ln -s
MACROS=MOLPRO MOLPRO_MASK MOLPRO_BACKSPACE MOLPRO_f2003 HAVE_SSE2 _I8_ BLAS_INT=8 LAPACK_INT=8 MOLPRO_FORCE_VECTOR MOLPRO_HPDIR MOLPRO_NO_RECURRENCE MOLPRO_SCALAR HAVE_BOOST_THREADS MOLPRO_BLAS MOLPRO_LAPACK
MAKEDEPEND_OPTIONS=-u
MAKEINDEX=/usr/bin/makeindex
MAPLE=
MAX_INCREMENT_LIBRARY=0
MKDIR=mkdir -p
MODULE_FLAG=-I
MODULE_SUFFIX=mod
MPILIB=
MPPLIB=
OBJECT_SUFFIX=o
OPT0=
OPT1=cifile.F muinit.F wrone_molpro.F
OPT2=symut_cvb.F dftgrid.F vcitools.F cmbns1.F cmbnt1.F cmbnmp.F crtcmp.F cmbns1_mck.F cmbns2.F cmbnt1_mck.F cmbnt2.F dkrelint_dp.F cmbnke.F cmbnmv.F matrix.F qsd_util.F lsqfit.F f12fit.F ItfVm.cpp gcc.F90
OPT3=
PAPER=a4paper
PARSE=parse-Linux-x86_64-i8.o
PDFLATEX=/usr/bin/pdflatex -halt-on-error
PNAME=molpros_2010_2_Linux_x86_64_i8
PREFIX=/usr/local/molpro/molpros_2010_2_Linux_x86_64_i8
PTSIZE=11
RANLIB=ranlib
RM=rm -rf
SHELL=/bin/sh
STRIP=strip
SUFFIXES=F F90 c cpp
TAR=tar -cf
UNTAR=tar -xf
VERBOSE=@
VERSION=2010.2
XSD=/usr/bin/xmllint --noout --schema
XSLT=/usr/bin/xsltproc
YACC=bison -b y
.SUFFIXES:
MAKEFLAGS+=-r
ifneq ($(LD_ENVNAME),)
$(LD_ENVNAME):=$(LD_ENV):$($(LD_ENVNAME))
endif
-------------- next part --------------
testjobs/allyl_cic.errout
testjobs/c2h4_lmp2.errout
testjobs/c2h4_twisted_cic.errout
testjobs/ch2_singlet.errout
testjobs/ch2_triplet.errout
testjobs/df_caspt2_opt.errout
testjobs/df_casscf_opt.errout
testjobs/df_mscaspt2_opt.errout
testjobs/dftacg_h2o_vdz.errout
testjobs/form_atoml.errout
testjobs/form_dlmp2.errout
testjobs/form_dual.errout
testjobs/form_lccsd.errout
testjobs/form_lmp2.errout
testjobs/form_luccsd.errout
testjobs/form_mp2pert.errout
testjobs/form_optdlmp2.errout
testjobs/form_optlmp2.errout
testjobs/form_optloc.errout
testjobs/form_optlqci.errout
testjobs/furan_mp2grad.errout
testjobs/h2o_atten-lmp2.errout
testjobs/h2o_ccrest_direct.errout
testjobs/h2o_ccrest.errout
testjobs/h2o_dfit.errout
testjobs/h2o_dflmp2f12.errout
testjobs/h2odim_enepart_direct.errout
testjobs/h2odim_enepart.errout
testjobs/h2odimer1_lmp2.errout
testjobs/h2odimer2_lmp2.errout
testjobs/h2odimer_lccsd_direct.errout
testjobs/h2odimer_lccsd.errout
testjobs/h2odimer_lccsd_rest.errout
testjobs/h2odim_restdom.errout
testjobs/h2o_fit-lmp2.errout
testjobs/h2o_lccsd.errout
testjobs/h2o_local.errout
testjobs/h2o_mltp_direct1.errout
testjobs/h2o_mltp_direct2.errout
testjobs/h2o_mltp-lmp2.errout
testjobs/h2o_mp2pol_local.errout
testjobs/h2o_opt_dflmp2.errout
testjobs/h2_simple.errout
testjobs/he2ne2_mltprsc.errout
testjobs/he_simple.errout
testjobs/hf_vdz_dfmp2dfhf_opt.errout
testjobs/local_symmetry_df.errout
testjobs/local_symmetry.errout
testjobs/loc_eom3.errout
testjobs/loc_eom.errout
testjobs/o2_cic.errout
testjobs/o3_cic.errout
testjobs/oh_radical.errout
testjobs/ozone_avdz.errout
testjobs/propane_lccsd.errout
testjobs/propane_lmp4.errout
testjobs/pyrrole_cic.errout
testjobs/vinyl_acetate_dfmp2grad.errout
testjobs/wadim_restdom.errout
-------------- next part --------------
Primary working directories : /scr/kumo
Secondary working directories : /scr/kumo
Wavefunction directory : /home/kumo/wfu/
Main file repository : /scr/kumo/
SHA1 :
ARCHNAME : Linux/x86_64
FC : /opt/intel/composer_xe_2011_sp1.7.256/bin/intel64/ifort
FCVERSION : 12.1.0
BLASLIB : -L/opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
id : mata
Nodes nprocs
kumo-pc 1
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
***,c2h4 test for localization
memory,4,m
basis=vtz
geomtyp=xyz
symmetry,x
geometry
6
MP2/VTZ ENERGY= -78.399306278849
C 0.0000000000 0.0000000000 0.6660178573
H 0.0000000000 -0.9228130718 1.2279197183
H 0.0000000000 0.9228130718 1.2279197183
C 0.0000000000 0.0000000000 -0.6660178573
H 0.0000000000 0.9228130718 -1.2279197183
H 0.0000000000 -0.9228130718 -1.2279197183
endg
gdirect
hf;orbital,2100.2
locali,pipek
orbital,2100.2,canonical
lmp2
e(1)=energy
locali,boys
orbital,2100.2,canonical
lmp2
e(2)=energy
meth=['LMP2(PM)','LMP2(BOYS)']
show,e
eold=[-78.39608035,-78.39608015]
de=max(abs(eold-e))
ierr=0
if(de.lt.1.d-7) then
table,meth,e
save,test.log
title,Results for job c2h4_lmp2.test
title,No errors detected. Max error: energy=$de
else
table,meth,e,e-eold
save,test.log
title,Results for job c2h4_lmp2.test
title,ERRORS DETECTED. Max error: energy=$de
endif
Variables initialized (739), CPU time= 0.01 sec
Commands initialized (555), CPU time= 0.02 sec, 511 directives.
Default parameters read. Elapsed time= 0.11 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2010.2 linked 4 Sep 2012 15:03:57
**********************************************************************************************************************************
LABEL * c2h4 test for localization
Linux-3.0.0-17-generic/kumo-pc(x86_64) 64 bit serial version DATE: 04-Sep-12 TIME: 15:27:26
**********************************************************************************************************************************
SHA1:
**********************************************************************************************************************************
Variable memory set to 4000000 words, buffer space 230000 words
SETTING BASIS = VTZ
SETTING GEOMTYP = XYZ
ZSYMEL=X
Recomputing integrals since basis changed
Using spherical harmonics
Library entry C S cc-pVTZ selected for orbital group 1
Library entry C P cc-pVTZ selected for orbital group 1
Library entry C D cc-pVTZ selected for orbital group 1
Library entry C F cc-pVTZ selected for orbital group 1
Library entry H S cc-pVTZ selected for orbital group 2
Library entry H P cc-pVTZ selected for orbital group 2
Library entry H D cc-pVTZ selected for orbital group 2
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 0.000000000 1.258591349
2 H 1.00 0.000000000 -1.743863976 2.320431979
3 H 1.00 0.000000000 1.743863976 2.320431979
4 C 6.00 0.000000000 0.000000000 -1.258591349
5 H 1.00 0.000000000 1.743863976 -2.320431979
6 H 1.00 0.000000000 -1.743863976 -2.320431979
Bond lengths in Bohr (Angstrom)
1-2 2.041706906 1-3 2.041706906 1-4 2.517182698 4-5 2.041706906 4-6 2.041706906
( 1.080424762) ( 1.080424762) ( 1.332035715) ( 1.080424762) ( 1.080424762)
Bond angles
1-4-5 121.33727955 1-4-6 121.33727955 2-1-3 117.32544090 2-1-4 121.33727955
3-1-4 121.33727955 5-4-6 117.32544090
NUCLEAR CHARGE: 16
NUMBER OF PRIMITIVE AOS: 162
NUMBER OF SYMMETRY AOS: 148
NUMBER OF CONTRACTIONS: 116 ( 80A' + 36A" )
NUMBER OF CORE ORBITALS: 2 ( 2A' + 0A" )
NUMBER OF VALENCE ORBITALS: 12 ( 10A' + 2A" )
NUCLEAR REPULSION ENERGY 33.43371306
Eigenvalues of metric
1 0.803E-03 0.102E-02 0.139E-02 0.147E-02 0.155E-02 0.212E-02 0.377E-02 0.543E-02
2 0.198E-01 0.340E-01 0.508E-01 0.609E-01 0.927E-01 0.100E+00 0.117E+00 0.156E+00
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 7.90 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 0.57 0.13
REAL TIME * 0.62 SEC
DISK USED * 8.27 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 8+ 8-
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy)
INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Full valence occupancy: 12 2
Molecular orbital dump at record 2100.2
Initial alpha occupancy: 7 1
Initial beta occupancy: 7 1
Wave function symmetry: 1
Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96)
Integral Threshold: 0.1D-10
Threshold for writing integrals: 0.1D-06
Prescreening on density matrix: ON
Calculation will be performed fully direct
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT)
1 0.000D+00 0.000D+00 -78.04059648 118.460142 0.00000 0.00000 0.00000 0 4.7 5.4 start
2 0.000D+00 0.535D-02 -78.06137497 116.903534 0.00000 0.00000 0.00000 1 4.5 9.9 diag
3 0.771D-02 0.187D-02 -78.06359797 117.533972 0.00000 0.00000 0.00000 2 4.8 14.7 diag
4 0.203D-02 0.535D-03 -78.06389319 117.409231 0.00000 0.00000 0.00000 3 4.5 19.2 diag
5 0.758D-03 0.590D-04 -78.06389714 117.415714 0.00000 0.00000 0.00000 4 4.4 23.6 diag
6 0.107D-03 0.866D-05 -78.06389725 117.415311 0.00000 0.00000 0.00000 5 4.2 27.8 diag
7 0.193D-04 0.168D-05 -78.06389725 117.415331 0.00000 0.00000 0.00000 6 4.1 31.9 diag
8 0.390D-05 0.215D-06 -78.06389725 117.415330 0.00000 0.00000 0.00000 0 3.7 35.6 orth
Final occupancy: 7 1
!RHF STATE 1.1 Energy -78.063897250278
Nuclear energy 33.43371306
One-electron energy -170.20527519
Two-electron energy 58.70766488
Virial quotient -1.00151229
!RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Orbital energies:
1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1
-11.228957 -11.227234 -1.033155 -0.792124 -0.643605 -0.586226 -0.507256 0.159215 0.187508
1.2 2.2 3.2
-0.376416 0.152214 0.446695
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 7.90 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
2 4 0.54 700 1000 520 2100
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL HF INT
CPU TIMES * 36.16 35.58 0.13
REAL TIME * 36.56 SEC
DISK USED * 9.09 MB
**********************************************************************************************************************************
Program * Orbital Localization Authors: W. Meyer, H.-J. Werner
Pipek-Mezey Localization
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1)
Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1)
Orbital groups in symmetry 1: 0 0 2 2 2 2 2
Orbital groups in symmetry 2: 2
Pipek-Mezey localisation finished (npass= 9 nrot= 66 Thresh= 0.10D-08 CPU= 0.00 sec)
Ordering localized MOs according to charge centroids
Localized orbitals saved to record 2100.2 (orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 7.90 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
2 4 0.61 700 1000 520 2100
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL LOCALI HF INT
CPU TIMES * 36.18 0.02 35.58 0.13
REAL TIME * 36.59 SEC
DISK USED * 9.09 MB
**********************************************************************************************************************************
Input parameters for LOCAL:
LOCAL = -1.000000
Setting use_dist= 1
1PROGRAM * MP2 (Closed-shell) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997
Local implementation by C. Hampel and H.-J. Werner, 1996
M. Schuetz, G. Hetzer, and H.-J. Werner, 1999
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of core orbitals: 2 ( 2 0 )
Number of closed-shell orbitals: 6 ( 5 1 )
Number of external orbitals: 108 ( 73 35 )
Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(PM) (state 1.1)
Local correlation treatment
===========================
LOCAL=4 IBASO=0 NONORM=0 IDLCOR=2 KEEPCORE=1 SKIPD=3 LOCSNG=0 LOCMUL=0 CANBLK=0 SHELLPERM=T
Thresholds:
THRLOC= 1.00D-06 (Smallest allowed eigenvalue in domain redundancy check)
THRGAP= 1.00D-06 (Minimum eigenvalue gap in domain redundancy check)
THRLOCT= 1.00D-06 (Smallest allowed eigenvalue in domain redundancy check of triples)
THRGAPT= 1.00D-06 (Minimum eigenvalue gap in domain redundancy check of triples)
THRORB= 1.00D-06 (Norm of projected orbitals)
THRMP2= 1.00D-08 (Neglect of small Fock matrix elements)
Orbital domain selection criteria:
CHGFRAC= 0.985 CHGMIN= 0.010 CHGMINH= 0.030 CHGMAX= 0.500 CHGMIN_PAIRS= 0.200 MERGEDOM=0 CANBLK=0
Weak and distant pair selection criteria:
RCLOSE= 1.000 RWEAK= 3.000 RDIST= 8.000 RVDIST=15.000 KEEPCLS=0 KEEPCLS_3EXT=0 MP4CLS=0
Options for approximating pair-single interactions: JEDOM= 0 RMAX3X= 0.000 SKIPGE=0
Orbital localization disabled since incoming orbitals are localized
Generating projected atomic orbitals
Deleting projected core orbital 1.1 (C 1s) Norm= 0.13D-02
Deleting projected core orbital 41.1 (C 1s) Norm= 0.13D-02
insufficient memory available - require 3022016 have
874796
the request was for real words
c2h4_lmp2.test: ERRORS DETECTED: non-zero return code ... inspect output
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