[molpro-user] Instability with SMP threading (openmp)
Martin Diefenbach
diefenbach at chemie.uni-frankfurt.de
Thu Nov 4 16:11:27 GMT 2010
Dear Molpro users,
I've been trying to exploit hybrid MPI/openMP (distributed/shared memory)
usage in Molpro via the openmp support switch, and I'd like to post three
questions/problems, which concern the availability, efficiency, and
stability.
I've compiled an SMP-parallel version of Molpro 2010.1 patch 2
with MPP/MPI2 support (without global arrays) using
- pgcc/pgf90 v10.4,
- thread-safe ACML v4.4.0-pgi64_mp_int64,
linked against openMPI v1.4.2, on an AMD x86_64 cluster with 12 CPU
Istanbul cores per node, interconnected via IB (Molpro CONFIG attached).
Both, compilation and testsuite run to completion successfully, and also
regular parallel jobs via openMPI and without SMP (ie., OMP_NUM_THREADS=1)
run without any problem.
1)
If I understand correctly, openMP threading is implemented in parts of
the CCSD and CI decks, and in MP4(?), which is why I would expect enhanced
performance in CCSD(T) and MRCI jobs. Is this correct, and does this apply
to both, the restricted closed-shell and the unrestricted versions?
2)
If OMP_NUM_THREADS is set to a value greater than 1, (I believe) I've
seen some improvement for large calculations, eg., CCSD(T) calculations on
medium-sized molecules with >500 basis functions. For some smaller systems
(say, diatomic CCSD(T)/aVTZ), they seem to suffer somehow, which shows in
degradation, or at least no improvement, of efficiency for e.g. 4 MPI + 2
openMP processes versus just 4 MPI procs. Is this to be expected?
3)
The code seems to be unstable when using SMP threading -at least in my
hands- and there are crashes in certain (reproducible) cases. Affected are
coupled cluster calculations for small systems with large basis sets and
configuration interaction calculations in general.
I attach two sample outputs of the N2 molecule, a CCSD(T)/aV6Z calculation
and an MRCI/aVTZ calculation, both of which run without any problem with
the above binary when employing MPI parallelism only (ie., "molpro -n8
input.inp"), but crash when setting OMP_NUM_THREADS>1 ("molpro -n4 -t 2
input.inp"). The openMP CCSD(T) calculations seem to run fine up to aV5Z.
I also tried other openMP builds, eg., using ifort/icc + MKL + MPI2, or
pure SMP (openMP-capable serial version without MPI), with the same
result.
I am not sure where I've gone wrong here - or is this a problem, which
the community is already aware of?
Cheers,
Martin
--
Dr. Martin Diefenbach
Institut für Anorganische Chemie der
Johann Wolfgang Goethe-Universität,
Campus Riedberg, D-60438 Frankfurt am Main
diefenbach at chemie.uni-frankfurt.de
www.chemie.uni-frankfurt.de
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# MOLPRO CONFIG generated at Fri Oct 22 11:29:03 CEST 2010, for host login01
CONFIGURE_OPTIONS= "-instroot" "/home/agholthausen/diefenbach/chemsoft/molpro/molpro-2010.1/p2-mpi2-acml-pgi-openmpi-smp" "-mpp" "-mppbase" "/cm/shared/apps/openmpi/pgi/64/1.4.2/include" "-openmpi" "-openmp" "-pgf90" "-pgcc" "-nbasis" "3000" "-var" "BLASLIB=/home/agholthausen/diefenbach/chemsoft/lib/acml-4.4.0/pgi64_mp_int64/lib/libacml_mv.a /home/agholthausen/diefenbach/chemsoft/lib/acml-4.4.0/pgi64_mp_int64/lib/libacml_mp.a -mp" "-var" "LIBS=-lpthread -lrdmacm -libverbs -libumad -lrt" "-var" "CFLAGS=-Mcache_align -lpgftnrtl -lm -tp=istanbul-64" "-var" "FFLAGS=-Mcache_align -tp=istanbul-64" "-var" "FTCFLAGS=lapack"
AR=ar
ARCHNAME=Linux/x86_64
ARFLAGS=-rS
AWK=awk
BIBTEX=
BLASLIB=/home/agholthausen/diefenbach/chemsoft/lib/acml-4.4.0/pgi64_mp_int64/lib/libacml_mv.a /home/agholthausen/diefenbach/chemsoft/lib/acml-4.4.0/pgi64_mp_int64/lib/libacml_mp.a -mp
BUILD=p
CAT=cat
CC=/cm/shared/apps/pgi/linux86-64/10.4/bin/pgcc
CCVERSION=10.4
CC_FRONT=
CDEBUG=-g
CDEFINE=-D
CFLAGS=-Mcache_align -lpgftnrtl -lm -tp=istanbul-64 -DINT64 -DZLIB -mp
CLEARSPEEDLIB=
CMPPINCLUDE=/cm/shared/apps/openmpi/pgi/64/1.4.2/include
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
CUDACDEFINE=-D
CUDACFLAGS=
CUDACOPT=
CUDACOPT0=-O0
CUDACOPT1=-O1
CUDACOPT2=-O2
CUDACOPT3=-O3
CUDACPROFILE=-p
CXX=/cm/shared/apps/pgi/linux86-64/10.4/bin/pgCC
CXXFLAGS=$(CFLAGS)
DOXYGEN=
ECHO=echo
EXPORT=export
F90FLAGS=
FC=/cm/shared/apps/pgi/linux86-64/10.4/bin/pgf90
FCVERSION=10.4
FDEBUG=-g
FDEFINE=-D
FFLAGS=-Mcache_align -tp=istanbul-64 -i8 -r8 -fPIC -pc 64 -Mcache_align -pgcpplibs -mp
FOPT=-fastsse
FOPT0=-O0
FOPT1=-O1
FOPT2=-O2
FOPT3=-O3
FPP=-Mpreprocess
FPROFILE=-p
FSTATIC=
FTCFLAGS=molpro unix unix-i8 Linux lapack mpp blas
HDF5INCLDE=
HDF5LIB=
HOSTFILE_FORMAT=%N
INSTBIN=/home/agholthausen/diefenbach/chemsoft/molpro/molpro-2010.1/p2-mpi2-acml-pgi-openmpi-smp/bin
INSTHTML=/home/agholthausen/diefenbach/public_html/molpro/molpro2010.1
INSTLIB=/home/agholthausen/diefenbach/chemsoft/molpro/molpro-2010.1/p2-mpi2-acml-pgi-openmpi-smp/lib/molprop_2010_1_Linux_x86_64_i8
INTEGER=8
LAPACKLIB=
LATEX2HTML=
LAUNCHER=/cm/shared/apps/openmpi/pgi/64/1.4.2/bin/mpirun --mca mpi_warn_on_fork 0 -machinefile %h -np %n %x
LD_ENV=
LD_ENVNAME=LD_LIBRARY_PATH
LIBRARY_SUFFIX=a
LIBS=-lpthread -lrdmacm -libverbs -libumad -lrt -lz
LIBS_FRONT=
LINKOPT=
LINKOPT_FRONT=
LN=ln -s
MACROS=MOLPRO MOLPRO_pgf90 MPI2 _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
MOLPRO_CACHE=
MOLPRO_FLOPDGM=
MOLPRO_FLOPDGV=
MOLPRO_FLOPMXM=
MOLPRO_FLOPMXV=
MOLPRO_MINDGC=
MOLPRO_MINDGL=
MOLPRO_MINDGM=
MOLPRO_MINDGR=
MOLPRO_MINDGV=
MOLPRO_MXMBLK=
MOLPRO_MXMBLN=
MOLPRO_UNROLL=
MPILIB=-L/cm/shared/apps/openmpi/pgi/64/1.4.2/lib -lmpi_f77 -lmpi -lopen-rte -lopen-pal -ldl -Wl,--export-dynamic -lnsl -lutil -lpthread -ldl
MPPLIB=
OBJECT_SUFFIX=o
OPT0=
OPT1=
OPT2=
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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 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
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Primary working directories : /scratch/agholthausen/diefenbach/991519.master.cm.cluster
Secondary working directories : /scratch/agholthausen/diefenbach/991519.master.cm.cluster
Wavefunction directory : /home/agholthausen/diefenbach/tmp/molpro/
Main file repository : /scratch/agholthausen/diefenbach/991519.master.cm.cluster/
ARCHNAME : Linux/x86_64
FC : /cm/shared/apps/pgi/linux86-64/10.4/bin/pgf90
FCVERSION : 10.4
BLASLIB : /home/agholthausen/diefenbach/chemsoft/lib/acml-4.4.0/pgi64_mp_int64/lib/libacml_mv.a /home/agholthausen/diefenbach/chemsoft/lib/acml-4.4.0/pgi64_mp_int64/lib/libacml_mp.a -mp
id : frank
Nodes nprocs
node112 3
Number of processes for MPI-2 version of Molpro: nprocs(total)= 4 nprocs(compute)= 3 nprocs(helper)= 1
ga_uses_ma=false, calling ma_init with nominal heap.
GA-space will be limited to 8.0 MW (determined by -G option)
MPP tuning parameters: Latency= 21 Microseconds, Broadcast speed= 535 MB/sec
default implementation of scratch files=sf
***,dinitrogen singlet groundstate, d2h symmetry
memory,128,m
basis=av6z
geometry={n1
n2,n1,r}
r=1.0977,Ang
{rhf}
{ccsd(t)}
---
Fortran compiler diagnostic
***************************
integer size 8
double precision size 8
real size 8
logical size 8
diagnostic completed successfully
Variables initialized (658), CPU time= 0.12 sec
Commands initialized (461), CPU time= 0.05 sec, 486 directives.
Default parameters read. Elapsed time= 0.12 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2010.1 linked 22 Oct 2010 11:42:34
**********************************************************************************************************************************
LABEL * dinitrogen singlet groundstate, d2h symmetry
Linux-2.6.18-194.17.1.el5/node112(x86_64) (2 PROC) 64 bit mpp version DATE: 04-Nov-10 TIME: 15:47:02
**********************************************************************************************************************************
Patch level: 2
**********************************************************************************************************************************
Variable memory set to 128000000 words, buffer space 230000 words
SETTING BASIS = AV6Z
SETTING R = 1.09770000 ANG
Recomputing integrals since basis changed
Using spherical harmonics
Library entry N S aug-cc-pV6Z selected for orbital group 1
Library entry N P aug-cc-pV6Z selected for orbital group 1
Library entry N D aug-cc-pV6Z selected for orbital group 1
Library entry N F aug-cc-pV6Z selected for orbital group 1
Library entry N G aug-cc-pV6Z selected for orbital group 1
Library entry N H aug-cc-pV6Z selected for orbital group 1
Library entry N I aug-cc-pV6Z selected for orbital group 1
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Linear
Symmetry elements: X,Y,Z
Rotational constants: 59.8885815 59.8885815 0.0000000 GHz (calculated with average atomic masses)
Point group D2h
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 N1 7.00 0.000000000 0.000000000 -1.037176187
2 N2 7.00 0.000000000 0.000000000 1.037176187
Bond lengths in Bohr (Angstrom)
1-2 2.074352374
(1.097700000)
NUCLEAR CHARGE: 14
NUMBER OF PRIMITIVE AOS: 630
NUMBER OF SYMMETRY AOS: 420
NUMBER OF CONTRACTIONS: 378 ( 66Ag + 46B3u + 46B2u + 31B1g + 66B1u + 46B2g + 46B3g + 31Au )
NUMBER OF CORE ORBITALS: 2 ( 1Ag + 0B3u + 0B2u + 0B1g + 1B1u + 0B2g + 0B3g + 0Au )
NUMBER OF VALENCE ORBITALS: 8 ( 2Ag + 1B3u + 1B2u + 0B1g + 2B1u + 1B2g + 1B3g + 0Au )
NUCLEAR REPULSION ENERGY 23.62183041
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 3 2
1 3 2 1 3 2 1 3 2 2 3 1 2 3 1 2 3 1 4 3 2 1 4 3 2 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 3 1 2 3 1 2 3
3 2 1 3 2 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 3 1 2 3 1 2 3
3 2 1 3 2 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 4: 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 1 2 1 2 1 1 3 2 1 3 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 3 2
1 3 2 1 3 2 1 3 2 2 3 1 2 3 1 2 3 1 4 3 2 1 4 3 2 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 3 1 2 3 1 2 3
3 2 1 3 2 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 3 1 2 3 1 2 3
3 2 1 3 2 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 8: 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 1 2 1 2 1 1 3 2 1 3 2
Eigenvalues of metric
1 0.161E-04 0.633E-04 0.116E-03 0.642E-03 0.128E-02 0.237E-02 0.500E-02 0.554E-02
2 0.258E-03 0.967E-03 0.212E-02 0.732E-02 0.227E-01 0.403E-01 0.444E-01 0.658E-01
3 0.258E-03 0.967E-03 0.212E-02 0.732E-02 0.227E-01 0.403E-01 0.444E-01 0.658E-01
4 0.500E-02 0.155E-01 0.453E-01 0.558E-01 0.132E+00 0.132E+00 0.184E+00 0.207E+00
5 0.111E-05 0.108E-04 0.312E-04 0.699E-04 0.990E-04 0.238E-03 0.373E-03 0.926E-03
6 0.114E-04 0.740E-04 0.261E-03 0.115E-02 0.186E-02 0.231E-02 0.550E-02 0.925E-02
7 0.114E-04 0.740E-04 0.261E-03 0.115E-02 0.186E-02 0.231E-02 0.550E-02 0.925E-02
8 0.990E-04 0.115E-02 0.942E-02 0.216E-01 0.421E-01 0.426E-01 0.603E-01 0.844E-01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
1853.358 MB (compressed) written to integral file ( 44.6%)
Node minimum: 576.717 MB, node maximum: 645.923 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 108240072. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 31999581 RECORD LENGTH: 524288
Memory used in sort: 32.56 MW
SORT1 READ 519247200. AND WROTE 73189166. INTEGRALS IN 211 RECORDS. CPU TIME: 99.97 SEC, REAL TIME: 56.40 SEC
SORT2 READ 217919728. AND WROTE 324703929. INTEGRALS IN 7218 RECORDS. CPU TIME: 14.35 SEC, REAL TIME: 8.58 SEC
Node minimum: 108179354. Node maximum: 108284503. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 3.28 500 610 700 900 950 970 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 * 572.37 571.63
REAL TIME * 295.93 SEC
DISK USED * 4.45 GB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 7+ 7-
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy)
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: 3 1 1 0 3 1 1 0
Molecular orbital dump at record 2100.2
Initial alpha occupancy: 3 1 1 0 2 0 0 0
Initial beta occupancy: 3 1 1 0 2 0 0 0
Wave function symmetry: 1
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -108.98078579 122.075162 0.00000 0.00000 0.00000 0
2 0.000D+00 0.229D-02 -108.99226098 123.660333 0.00000 0.00000 0.00000 1
3 0.265D-02 0.684D-03 -108.99306864 123.295982 0.00000 0.00000 0.00000 2
4 0.800D-03 0.129D-03 -108.99312947 123.324753 0.00000 0.00000 0.00000 3
5 0.232D-03 0.216D-04 -108.99313102 123.326764 0.00000 0.00000 0.00000 4
6 0.446D-04 0.272D-05 -108.99313105 123.327326 0.00000 0.00000 0.00000 5
7 0.617D-05 0.124D-05 -108.99313105 123.327304 0.00000 0.00000 0.00000 0
Final occupancy: 3 1 1 0 2 0 0 0
!RHF STATE 1.1 Energy -108.993131054547
Nuclear energy 23.62183041
One-electron energy -194.27861367
Two-electron energy 61.66365220
Virial quotient -1.00206925
!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
-15.683082 -1.470983 -0.634489 0.068892 0.096637
1.2 2.2 3.2
-0.614192 0.069973 0.285418
1.3 2.3 3.3
-0.614192 0.069973 0.285418
1.4 2.4
0.249139 0.700228
1.5 2.5 3.5 4.5
-15.679538 -0.779179 0.049639 0.164982
1.6 2.6
0.088881 0.157419
1.7 2.7
0.088881 0.157419
1.8 2.8
0.301124 0.677759
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 3.29 500 610 700 900 950 970 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 3 0.75 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL RHF INT
CPU TIMES * 585.85 13.41 571.63
REAL TIME * 303.99 SEC
DISK USED * 4.47 GB
SF USED * 0.08 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 2 ( 1 0 0 0 1 0 0 0 )
Number of closed-shell orbitals: 5 ( 2 1 1 0 1 0 0 0 )
Number of external orbitals: 371 ( 63 45 45 31 64 46 46 31 )
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Number of N-1 electron functions: 5
Number of N-2 electron functions: 15
Number of singly external CSFs: 280
Number of doubly external CSFs: 220753
Total number of CSFs: 221034
Length of J-op integral file: 0.00 MB
Length of K-op integral file: 1.33 MB
Length of 3-ext integral record: 0.00 MB
Memory could be reduced to 49.58 Mwords without degradation in triples
Integral transformation finished. Total CPU: 10.44 sec, npass= 1 Memory used: 12.21 MW
Reference energy: -108.99313105
MP2 singlet pair energy: -0.26364564
MP2 triplet pair energy: -0.15113509
MP2 correlation energy: -0.41478073
MP2 total energy: -109.40791178
SCS-MP2 correlation energy: -0.41041438 (PS= 1.200000 PT= 0.333333)
SCS-MP2 total energy: -109.40354543
ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 9.54062536 -569.21021590 -678.20334696 -568.79543518 0.02116322 0.26D-01 0.84D+01 0 0 19.98
UNREASONABLE NORM. CALCULATION STOPPED
2 ************************************************************ 18.30382065 0.12D+04 0.21D+08 0 0 29.65
UNREASONABLE NORM. CALCULATION STOPPED
3 *************************************************************************** 0.26D+11 0.29D+14 0 0 39.30
UNREASONABLE NORM. CALCULATION STOPPED
4 *************************************************************************** 0.24D+26 0.37D+34 0 0 48.87
UNREASONABLE NORM. CALCULATION STOPPED
5 *************************************************************************** 0.15D+73 0.13D+97 0 0 58.49
UNREASONABLE NORM. CALCULATION STOPPED
6 NaN************************************************************ 0.35+213 0.32+284 0 0 68.10
UNREASONABLE NORM. CALCULATION STOPPED
7 NaN NaN NaN NaN NaN NaN NaN 1 1 77.96
UNREASONABLE NORM. CALCULATION STOPPED
8 NaN NaN NaN NaN NaN NaN NaN 2 2 87.25
UNREASONABLE NORM. CALCULATION STOPPED
9 NaN NaN NaN NaN NaN NaN NaN 3 3 96.62
UNREASONABLE NORM. CALCULATION STOPPED
10 NaN NaN NaN NaN NaN NaN NaN 4 4 105.96
UNREASONABLE NORM. CALCULATION STOPPED
11 NaN NaN NaN NaN NaN NaN NaN 5 5 115.27
UNREASONABLE NORM. CALCULATION STOPPED
12 NaN NaN NaN NaN NaN NaN NaN 6 6 124.63
UNREASONABLE NORM. CALCULATION STOPPED
13 NaN NaN NaN NaN NaN NaN NaN 6 5 133.89
UNREASONABLE NORM. CALCULATION STOPPED
14 NaN NaN NaN NaN NaN NaN NaN 6 6 143.24
UNREASONABLE NORM. CALCULATION STOPPED
15 NaN NaN NaN NaN NaN NaN NaN 6 5 152.85
UNREASONABLE NORM. CALCULATION STOPPED
16 NaN NaN NaN NaN NaN NaN NaN 6 6 162.46
UNREASONABLE NORM. CALCULATION STOPPED
17 NaN NaN NaN NaN NaN NaN NaN 6 5 171.78
UNREASONABLE NORM. CALCULATION STOPPED
18 NaN NaN NaN NaN NaN NaN NaN 6 6 181.09
UNREASONABLE NORM. CALCULATION STOPPED
19 NaN NaN NaN NaN NaN NaN NaN 6 5 190.39
UNREASONABLE NORM. CALCULATION STOPPED
20 NaN NaN NaN NaN NaN NaN NaN 6 6 199.66
UNREASONABLE NORM. CALCULATION STOPPED
21 NaN NaN NaN NaN NaN NaN NaN 6 5 208.90
UNREASONABLE NORM. CALCULATION STOPPED
22 NaN NaN NaN NaN NaN NaN NaN 6 6 218.24
UNREASONABLE NORM. CALCULATION STOPPED
23 NaN NaN NaN NaN NaN NaN NaN 6 5 227.55
UNREASONABLE NORM. CALCULATION STOPPED
24 NaN NaN NaN NaN NaN NaN NaN 6 6 236.85
UNREASONABLE NORM. CALCULATION STOPPED
25 NaN NaN NaN NaN NaN NaN NaN 6 5 246.29
UNREASONABLE NORM. CALCULATION STOPPED
26 NaN NaN NaN NaN NaN NaN NaN 6 6 255.60
UNREASONABLE NORM. CALCULATION STOPPED
27 NaN NaN NaN NaN NaN NaN NaN 6 5 264.95
UNREASONABLE NORM. CALCULATION STOPPED
28 NaN NaN NaN NaN NaN NaN NaN 6 6 274.21
UNREASONABLE NORM. CALCULATION STOPPED
29 NaN NaN NaN NaN NaN NaN NaN 6 5 283.51
UNREASONABLE NORM. CALCULATION STOPPED
30 NaN NaN NaN NaN NaN NaN NaN 6 6 292.77
UNREASONABLE NORM. CALCULATION STOPPED
31 NaN NaN NaN NaN NaN NaN NaN 6 5 302.62
UNREASONABLE NORM. CALCULATION STOPPED
32 NaN NaN NaN NaN NaN NaN NaN 6 6 311.94
UNREASONABLE NORM. CALCULATION STOPPED
33 NaN NaN NaN NaN NaN NaN NaN 6 5 321.21
UNREASONABLE NORM. CALCULATION STOPPED
34 NaN NaN NaN NaN NaN NaN NaN 6 6 330.53
UNREASONABLE NORM. CALCULATION STOPPED
35 NaN NaN NaN NaN NaN NaN NaN 6 5 339.79
UNREASONABLE NORM. CALCULATION STOPPED
36 NaN NaN NaN NaN NaN NaN NaN 6 6 349.11
UNREASONABLE NORM. CALCULATION STOPPED
37 NaN NaN NaN NaN NaN NaN NaN 6 5 358.50
UNREASONABLE NORM. CALCULATION STOPPED
38 NaN NaN NaN NaN NaN NaN NaN 6 6 368.13
UNREASONABLE NORM. CALCULATION STOPPED
39 NaN NaN NaN NaN NaN NaN NaN 6 5 377.43
UNREASONABLE NORM. CALCULATION STOPPED
Norm of t1 vector: NaN S-energy: NaN T1 diagnostic: NaN
D1 diagnostic: 0.00000000
?CONVERGENCE NOT REACHED AFTER MAX. ITERATIONS
?ERROR: NO CONVERGENCE. TRIPLES WILL NOT BE DONE. THIS CAN BE AVOIDED USING THE NOCHECK OPTION.
RESULTS
=======
Reference energy -108.993131054547
CCSD singlet pair energy NaN
CCSD triplet pair energy NaN
CCSD correlation energy NaN
!CCSD total energy NaN
Timing summary (sec):
STEP CPU(USER) SYS CPU(TOT) WALL
Transformation 10.54 0.94 11.48 6.16
CCSD iterations 366.91 18.45 385.36 200.69
Program statistics:
Available memory in ccsd: 127999800
Min. memory needed in ccsd: 863941
Max. memory used in ccsd: 1037416
Max. memory used in cckext: 1080627 (39 integral passes)
? Error
? No convergence. This error exit can be avoided using the NOCHECK option
? The problem occurs in ccsd
GLOBAL ERROR fehler on processor 0
-------------- next part --------------
Primary working directories : /scratch/agholthausen/diefenbach/991536.master.cm.cluster
Secondary working directories : /scratch/agholthausen/diefenbach/991536.master.cm.cluster
Wavefunction directory : /home/agholthausen/diefenbach/tmp/molpro/
Main file repository : /scratch/agholthausen/diefenbach/991536.master.cm.cluster/
ARCHNAME : Linux/x86_64
FC : /cm/shared/apps/pgi/linux86-64/10.4/bin/pgf90
FCVERSION : 10.4
BLASLIB : /home/agholthausen/diefenbach/chemsoft/lib/acml-4.4.0/pgi64_mp_int64/lib/libacml_mv.a /home/agholthausen/diefenbach/chemsoft/lib/acml-4.4.0/pgi64_mp_int64/lib/libacml_mp.a -mp
id : frank
Nodes nprocs
node112 3
Number of processes for MPI-2 version of Molpro: nprocs(total)= 4 nprocs(compute)= 3 nprocs(helper)= 1
ga_uses_ma=false, calling ma_init with nominal heap.
GA-space will be limited to 8.0 MW (determined by -G option)
MPP tuning parameters: Latency= 21 Microseconds, Broadcast speed= 535 MB/sec
default implementation of scratch files=sf
***,dinitrogen singlet groundstate, d2h symmetry
memory,128,m
basis=avtz
geometry={n1
n2,n1,r}
r=1.0977 Ang
{rhf}
{multi}
{ci}
---
Fortran compiler diagnostic
***************************
integer size 8
double precision size 8
real size 8
logical size 8
diagnostic completed successfully
Variables initialized (658), CPU time= 0.11 sec
Commands initialized (461), CPU time= 0.05 sec, 486 directives.
Default parameters read. Elapsed time= 0.09 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2010.1 linked 22 Oct 2010 11:42:34
**********************************************************************************************************************************
LABEL * dinitrogen singlet groundstate, d2h symmetry
Linux-2.6.18-194.17.1.el5/node112(x86_64) (2 PROC) 64 bit mpp version DATE: 04-Nov-10 TIME: 15:55:45
**********************************************************************************************************************************
Patch level: 2
**********************************************************************************************************************************
Variable memory set to 128000000 words, buffer space 230000 words
SETTING BASIS = AVTZ
SETTING R = 1.09770000 ANG
Recomputing integrals since basis changed
Using spherical harmonics
Library entry N S aug-cc-pVTZ selected for orbital group 1
Library entry N P aug-cc-pVTZ selected for orbital group 1
Library entry N D aug-cc-pVTZ selected for orbital group 1
Library entry N F aug-cc-pVTZ selected for orbital group 1
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Linear
Symmetry elements: X,Y,Z
Rotational constants: 59.8885815 59.8885815 0.0000000 GHz (calculated with average atomic masses)
Point group D2h
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 N1 7.00 0.000000000 0.000000000 -1.037176187
2 N2 7.00 0.000000000 0.000000000 1.037176187
Bond lengths in Bohr (Angstrom)
1-2 2.074352374
(1.097700000)
NUCLEAR CHARGE: 14
NUMBER OF PRIMITIVE AOS: 134
NUMBER OF SYMMETRY AOS: 116
NUMBER OF CONTRACTIONS: 92 ( 19Ag + 11B3u + 11B2u + 5B1g + 19B1u + 11B2g + 11B3g + 5Au )
NUMBER OF CORE ORBITALS: 2 ( 1Ag + 0B3u + 0B2u + 0B1g + 1B1u + 0B2g + 0B3g + 0Au )
NUMBER OF VALENCE ORBITALS: 8 ( 2Ag + 1B3u + 1B2u + 0B1g + 2B1u + 1B2g + 1B3g + 0Au )
NUCLEAR REPULSION ENERGY 23.62183041
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 2 1 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 2 1 2
Eigenvalues of metric
1 0.213E-02 0.152E-01 0.255E-01 0.616E-01 0.140E+00 0.293E+00 0.306E+00 0.450E+00
2 0.366E-01 0.114E+00 0.169E+00 0.377E+00 0.568E+00 0.642E+00 0.130E+01 0.169E+01
3 0.366E-01 0.114E+00 0.169E+00 0.377E+00 0.568E+00 0.642E+00 0.130E+01 0.169E+01
4 0.306E+00 0.535E+00 0.104E+01 0.173E+01 0.312E+01
5 0.700E-04 0.748E-03 0.141E-02 0.335E-01 0.585E-01 0.839E-01 0.112E+00 0.134E+00
6 0.154E-02 0.130E-01 0.457E-01 0.988E-01 0.258E+00 0.320E+00 0.440E+00 0.864E+00
7 0.154E-02 0.130E-01 0.457E-01 0.988E-01 0.258E+00 0.320E+00 0.440E+00 0.864E+00
8 0.585E-01 0.134E+00 0.495E+00 0.768E+00 0.182E+01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
10.486 MB (compressed) written to integral file ( 51.3%)
Node minimum: 3.146 MB, node maximum: 3.932 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 409092. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 409092 RECORD LENGTH: 524288
Memory used in sort: 0.97 MW
SORT1 READ 2558880. AND WROTE 335636. INTEGRALS IN 1 RECORDS. CPU TIME: 0.83 SEC, REAL TIME: 0.47 SEC
SORT2 READ 1003059. AND WROTE 1218791. INTEGRALS IN 45 RECORDS. CPU TIME: 0.21 SEC, REAL TIME: 0.12 SEC
Node minimum: 403150. Node maximum: 409092. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 2.44 500 610 700 900 950 970 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 * 2.62 1.97
REAL TIME * 1.56 SEC
DISK USED * 18.12 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 7+ 7-
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy)
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: 3 1 1 0 3 1 1 0
Molecular orbital dump at record 2100.2
Initial alpha occupancy: 3 1 1 0 2 0 0 0
Initial beta occupancy: 3 1 1 0 2 0 0 0
Wave function symmetry: 1
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -108.97210829 122.014537 0.00000 0.00000 0.00000 0
2 0.000D+00 0.872D-02 -108.98382075 123.619693 0.00000 0.00000 0.00000 1
3 0.118D-01 0.255D-02 -108.98463203 123.250740 0.00000 0.00000 0.00000 2
4 0.329D-02 0.481D-03 -108.98469263 123.276595 0.00000 0.00000 0.00000 3
5 0.989D-03 0.755D-04 -108.98469400 123.278253 0.00000 0.00000 0.00000 4
6 0.155D-03 0.102D-04 -108.98469404 123.278804 0.00000 0.00000 0.00000 5
7 0.230D-04 0.175D-05 -108.98469404 123.278789 0.00000 0.00000 0.00000 6
8 0.423D-05 0.224D-06 -108.98469404 123.278802 0.00000 0.00000 0.00000 0
Final occupancy: 3 1 1 0 2 0 0 0
!RHF STATE 1.1 Energy -108.984694037877
Nuclear energy 23.62183041
One-electron energy -194.24592545
Two-electron energy 61.63940101
Virial quotient -1.00228116
!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
-15.685565 -1.472513 -0.634631 0.117028 0.160227
1.2 2.2 3.2
-0.614530 0.125328 0.569216
1.3 2.3 3.3
-0.614530 0.125328 0.569216
1.4 2.4
0.413427 1.341771
1.5 2.5 3.5 4.5
-15.682025 -0.779767 0.082764 0.281493
1.6 2.6
0.117596 0.209239
1.7 2.7
0.117596 0.209239
1.8 2.8
0.582140 1.570839
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 2.44 500 610 700 900 950 970 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 3 0.30 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL RHF INT
CPU TIMES * 4.04 1.42 1.97
REAL TIME * 2.87 SEC
DISK USED * 27.48 MB
SF USED * 0.01 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 2 ( 1 0 0 0 1 0 0 0 )
Number of active orbitals: 8 ( 2 1 1 0 2 1 1 0 )
Number of external orbitals: 82 ( 16 10 10 5 16 10 10 5 )
State symmetry 1
Number of electrons: 10 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 176 (396 determinants, 3136 intermediate states)
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 2 1 1 1 1 2 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 2 1 1 1 1 2 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 6: 1 1 1 1 2 1 1 1 2 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 7: 1 1 1 1 2 1 1 1 2 1 1
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations: 140 ( 4 Core/Active 32 Core/Virtual 0 Active/Active 104 Active/Virtual)
Total number of variables: 536
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 80 21 0 -108.99550956 -109.13946403 -0.14395447 0.02537813 0.00014670 0.00791103 0.14D+01 0.72
2 26 22 0 -109.13094652 -109.13298298 -0.00203646 0.06071473 0.00000025 0.00000565 0.13D+00 1.31
3 25 15 0 -109.13298553 -109.13298555 -0.00000002 0.00024061 0.00000000 0.00000020 0.20D-03 1.77
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.85D-08
First order charge density matrix for state 1.1 saved on record 2140.2 (density set 1)
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -109.132985545433
Nuclear energy 23.62183041
Kinetic energy 109.14674256
One electron energy -194.47368744
Two electron energy 61.71887149
Virial ratio 1.99987396
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1
Natural orbital dump at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 3.22 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 1380
T V H0 H01 AOSYM SMH MOLCAS OPER JKOP
2 4 0.38 700 1000 2100 2140
GEOM BASIS RHF MCSCF
PROGRAMS * TOTAL MULTI RHF INT
CPU TIMES * 6.18 2.10 1.42 1.97
REAL TIME * 4.36 SEC
DISK USED * 27.48 MB
SF USED * 5.96 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
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: 14
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 128 conf 176 CSFs
N elec internal: 784 conf 1176 CSFs
N-1 el internal: 1016 conf 2352 CSFs
N-2 el internal: 1091 conf 4036 CSFs
Number of electrons in valence space: 10
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 2 ( 1 0 0 0 1 0 0 0 )
Number of active orbitals: 8 ( 2 1 1 0 2 1 1 0 )
Number of external orbitals: 82 ( 16 10 10 5 16 10 10 5 )
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 1
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -109.13298555
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.16D-01
Number of N-2 electron functions: 64
Number of N-1 electron functions: 2352
Number of internal configurations: 176
Number of singly external configurations: 24416
Number of doubly external configurations: 28192
Total number of contracted configurations: 52784
Total number of uncontracted configurations: 1729808
Diagonal Coupling coefficients finished. Storage: 129634 words, CPU-Time: 0.03 seconds.
Energy denominators for pairs finished in 1 passes. Storage: 51585 words, CPU-time: 0.00 seconds.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.00000000 0.00000000 -109.13298555 0.00000000 -0.22594570 0.27D-01 0.26D-01 0.67
2 1 1 1.00847061 -0.09088841 -109.22391378 -0.09092824 -0.89785397 0.91D-01 0.13D+00 1.52
?EXPECTATION VALUE AND EIGENVALUE NOT IDENTICAL STATE=1 EIG= -109.22391378 EXPECT.= -109.22387396
3 1 1 1.03843998 -0.03603694 -109.32676464 -0.10285086 -24.95695634 0.29D+00 0.40D+01 2.47
?EXPECTATION VALUE AND EIGENVALUE NOT IDENTICAL STATE=1 EIG= -109.32676464 EXPECT.= -109.16902249
NO VECTOR OF INTERNAL CI OVERLAPS SUFFICIENTLY WITH REFERENCE VECTOR 1. INCREASE NSTATI!
OVERLAP BETWEEN INITIAL AND PRESENT VECTORS
1
1 0.0014148
ovmax= 1.4147544172047751E-003 ovref= 1.4147544172047751E-003
Reference vectors:
Reference coefficients greater than 0.0500000
=============================================
22222000 0.9634756
22202002 -0.1194592
22022020 -0.1194592
22/\20/\ 0.1075761
22//20\\ 0.0858051
2/\22/\0 -0.0542935
2/2\2/0\ -0.0542935
2//22\\0 -0.0524399
2/2/2\0\ -0.0524399
Current CI-vectors:
TOO MANY PAIR COEFFICIENTS TO BE PRINTED. REST IGNORED
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
4 3.1 3.1 9.5 9.5 1 1 1 -0.86724570
4 3.1 3.1 4.2 4.2 1 1 1 -0.86478165
5 1.2 1.2 4.2 4.2 1 1 1 -0.85264492
5 1.2 1.2 9.5 9.5 1 1 1 -0.84933729
4 3.1 3.1 8.5 9.5 1 1 1 0.83375708
4 3.1 3.1 4.3 4.3 1 1 1 0.82948202
5 1.2 1.2 6.2 6.2 1 1 1 -0.79741725
4 3.1 3.1 6.2 6.2 1 1 1 -0.79249829
5 1.2 1.2 4.5 8.5 1 1 1 -0.78743749
5 1.2 1.2 3.2 3.2 1 1 1 -0.76679673
5 1.2 1.2 2.2 4.2 1 1 1 -0.73398784
5 1.2 1.2 3.2 6.2 1 1 1 -0.72188390
5 1.2 1.2 5.5 9.5 1 1 1 -0.72164604
4 3.1 3.1 2.3 4.3 1 1 1 0.71084272
5 1.2 1.2 8.5 9.5 1 1 1 0.70659381
5 1.2 1.2 4.5 9.5 1 1 1 0.68606898
4 3.1 3.1 5.5 8.5 1 1 1 0.67687452
5 1.2 1.2 4.2 6.2 1 1 1 -0.67594196
4 3.1 3.1 3.2 3.2 1 1 1 -0.67208557
5 1.2 1.2 10.5 10.5 1 1 1 -0.66902237
5 1.2 1.2 2.2 2.2 1 1 1 -0.66077508
5 1.2 1.2 9.5 11.5 1 1 1 0.64140255
5 1.2 1.2 7.5 8.5 1 1 1 -0.63858480
4 3.1 3.1 6.3 6.3 1 1 1 0.63454180
5 1.2 1.2 4.5 5.5 1 1 1 0.63359070
5 1.2 1.2 4.5 4.5 1 1 1 -0.61887214
5 1.2 1.2 7.5 11.5 1 1 1 -0.60855360
5 1.2 1.2 7.5 10.5 1 1 1 0.60723732
5 1.2 1.2 4.5 11.5 1 1 1 -0.60695828
5 1.2 1.2 5.5 11.5 1 1 1 0.60167920
4 3.1 3.1 8.5 8.5 1 1 1 -0.59663208
5 1.2 1.2 4.3 4.3 1 1 1 0.58747674
5 1.2 1.2 6.5 9.5 1 1 1 0.58338204
5 1.2 1.2 7.5 7.5 1 1 1 -0.58096251
4 3.1 3.1 3.2 6.2 1 1 1 -0.58066568
5 1.2 1.2 8.5 13.5 1 1 1 0.57596539
5 1.2 1.2 6.5 7.5 1 1 1 0.57354366
5 1.2 1.2 10.5 12.5 1 1 1 0.56553583
5 1.2 1.2 6.5 10.5 1 1 1 -0.53974836
4 3.1 3.1 4.5 8.5 1 1 1 -0.53706092
5 1.2 1.2 5.5 7.5 1 1 1 0.52199567
5 1.2 1.2 2.2 3.2 1 1 1 0.51881904
5 1.2 1.2 6.2 7.2 1 1 1 -0.50722811
4 3.1 3.1 2.2 4.2 1 1 1 -0.50259150
5 1.2 1.2 3.2 4.2 1 1 1 0.49947553
5 1.2 1.2 8.5 8.5 1 1 1 0.49647476
5 1.2 1.2 10.1 10.1 1 1 1 -0.49112177
5 1.2 1.2 5.5 5.5 1 1 1 -0.46406809
5 1.2 1.2 5.2 5.2 1 1 1 -0.44972463
4 3.1 3.1 4.3 6.3 1 1 1 -0.43681054
4 3.1 3.1 5.5 9.5 1 1 1 -0.43136694
4 3.1 3.1 3.3 4.3 1 1 1 -0.42270458
4 3.1 3.1 3.3 6.3 1 1 1 0.41920985
5 1.2 1.2 7.2 7.2 1 1 1 -0.40685051
1 2.1 2.1 4.2 4.2 1 1 1 -0.40442881
1 2.1 2.1 9.5 9.5 1 1 1 -0.39790550
5 1.2 1.2 6.5 6.5 1 1 1 -0.39675976
5 1.2 1.2 5.5 10.5 1 1 1 -0.37859339
5 1.2 1.2 4.2 7.2 1 1 1 -0.37531334
5 1.2 1.2 8.5 10.5 1 1 1 0.37360265
5 1.2 1.2 6.5 8.5 1 1 1 -0.36872690
4 3.1 3.1 4.2 6.2 1 1 1 -0.36300912
5 1.2 1.2 2.2 6.2 1 1 1 -0.36221609
4 3.1 3.1 6.3 7.3 1 1 1 0.36108496
4 3.1 3.1 5.3 5.3 1 1 1 0.35163097
1 2.1 2.1 4.5 8.5 1 1 1 -0.34106039
4 3.1 3.1 5.5 5.5 1 1 1 -0.33682955
5 1.2 1.2 11.5 13.5 1 1 1 0.33470914
1 2.1 2.1 8.5 9.5 1 1 1 0.33243993
5 1.2 1.2 5.5 8.5 1 1 1 -0.32956055
4 3.1 3.1 2.2 2.2 1 1 1 -0.32489564
4 3.1 3.1 4.6 4.6 1 1 1 -0.31713373
5 1.2 1.2 7.5 9.5 1 1 1 -0.31511233
5 1.2 1.2 2.3 4.3 1 1 1 0.31379744
4 3.1 3.1 6.5 9.5 1 1 1 0.31351251
4 3.1 3.1 7.6 7.6 1 1 1 -0.29955632
5 1.2 1.2 4.5 7.5 1 1 1 -0.29909926
5 1.2 1.2 7.5 12.5 1 1 1 -0.28813318
4 3.1 3.1 8.5 11.5 1 1 1 -0.28692031
4 3.1 3.1 8.1 13.1 1 1 1 0.28679794
4 3.1 3.1 3.6 3.6 1 1 1 -0.28087531
5 1.2 1.2 5.5 13.5 1 1 1 -0.26715426
4 3.1 3.1 13.1 13.1 1 1 1 0.26604814
1 2.1 2.1 5.5 9.5 1 1 1 -0.26314247
1 2.1 2.1 6.2 6.2 1 1 1 -0.25981579
4 3.1 3.1 3.6 4.6 1 1 1 0.25566549
5 1.2 1.2 6.5 11.5 1 1 1 -0.25270482
1 2.1 2.1 4.3 4.3 1 1 1 0.24768738
1 2.1 2.1 2.2 4.2 1 1 1 -0.24198233
4 3.1 3.1 12.1 12.1 1 1 1 0.24141786
4 3.1 3.1 4.3 8.3 1 1 1 0.23778458
1 2.1 2.1 3.2 3.2 1 1 1 -0.23650173
1 2.1 2.1 4.6 4.6 1 1 1 -0.23541976
5 1.2 1.2 9.5 10.5 1 1 1 0.23123749
4 3.1 3.1 5.2 5.2 1 1 1 -0.22884798
4 3.1 3.1 8.1 8.1 1 1 1 -0.22590838
5 1.2 1.2 8.1 13.1 1 1 1 0.22381324
4 3.1 3.1 13.5 13.5 1 1 1 -0.22274037
4 3.1 3.1 6.2 7.2 1 1 1 -0.21497927
4 3.1 3.1 6.5 6.5 1 1 1 -0.21400293
5 1.2 1.2 12.5 12.5 1 1 1 -0.21151545
4 3.1 3.1 3.2 4.2 1 1 1 0.20985150
4 3.1 3.1 7.3 7.3 1 1 1 0.20913553
4 3.1 3.1 2.3 6.3 1 1 1 -0.20780962
5 1.2 1.2 4.5 10.5 1 1 1 0.20711752
1 2.1 2.1 3.2 6.2 1 1 1 -0.20558285
1 2.1 2.1 4.5 9.5 1 1 1 0.20518726
5 1.2 1.2 4.2 8.2 1 1 1 -0.20181337
4 3.1 3.1 4.6 7.6 1 1 1 0.19988448
4 3.1 3.1 4.2 8.2 1 1 1 -0.19943605
4 3.1 3.1 3.7 3.7 1 1 1 0.19617187
5 1.2 1.2 10.5 13.5 1 1 1 -0.19499369
4 3.1 3.1 2.2 3.2 1 1 1 0.19463094
5 1.2 1.2 4.3 6.3 1 1 1 -0.19361722
1 2.1 2.1 4.2 6.2 1 1 1 -0.19221854
4 3.1 3.1 7.2 7.2 1 1 1 -0.19177943
5 1.2 1.2 2.2 7.2 1 1 1 -0.19146824
4 3.1 3.1 9.5 11.5 1 1 1 0.18704491
5 1.2 1.2 12.5 13.5 1 1 1 0.18665083
4 3.1 3.1 6.1 12.1 1 1 1 -0.18426640
5 1.2 1.2 13.1 13.1 1 1 1 0.18241194
1 2.1 2.1 10.5 10.5 1 1 1 -0.18230360
5 1.2 1.2 3.3 4.3 1 1 1 -0.17496879
4 3.1 3.1 10.1 12.1 1 1 1 -0.17448922
4 3.1 3.1 4.2 7.2 1 1 1 -0.17441112
4 3.1 3.1 4.3 7.3 1 1 1 -0.17428043
1 2.1 2.1 6.5 9.5 1 1 1 0.17425059
5 1.2 1.2 8.1 8.1 1 1 1 -0.16880875
5 1.2 1.2 7.5 13.5 1 1 1 0.16865863
5 1.2 1.2 6.2 11.2 1 1 1 0.16752075
5 1.2 1.2 10.5 11.5 1 1 1 0.16472822
1 2.1 2.1 7.6 7.6 1 1 1 -0.16233392
4 3.1 3.1 4.5 9.5 1 1 1 0.16197982
1 2.1 2.1 9.5 11.5 1 1 1 0.16041713
1 2.1 2.1 2.2 2.2 1 1 1 -0.15782724
4 3.1 3.1 6.7 6.7 1 1 1 0.15631852
4 3.1 3.1 4.7 4.7 1 1 1 0.15622438
5 1.2 1.2 8.5 12.5 1 1 1 -0.15183737
4 3.1 3.1 3.6 7.6 1 1 1 -0.15125082
1 2.1 2.1 3.6 3.6 1 1 1 -0.15065328
5 1.2 1.2 8.2 8.2 1 1 1 -0.15020387
4 3.1 3.1 7.5 7.5 1 1 1 -0.14822947
5 1.2 1.2 11.5 11.5 1 1 1 0.14806846
1 2.1 2.1 2.3 4.3 1 1 1 0.14792463
1 2.1 2.1 3.6 4.6 1 1 1 0.14740442
4 3.1 3.1 4.3 9.3 1 1 1 -0.14628293
1 2.1 2.1 8.1 13.1 1 1 1 0.14617151
4 3.1 3.1 3.7 4.7 1 1 1 -0.14606419
4 3.1 3.1 2.2 6.2 1 1 1 -0.14484668
5 1.2 1.2 12.1 12.1 1 1 1 0.14331057
4 3.1 3.1 7.5 8.5 1 1 1 -0.14137401
1 2.1 2.1 7.5 8.5 1 1 1 -0.13980930
5 1.2 1.2 3.2 8.2 1 1 1 0.13980492
4 3.1 3.1 6.5 7.5 1 1 1 -0.13936357
4 3.1 3.1 5.5 7.5 1 1 1 0.13868831
1 2.1 2.1 5.5 8.5 1 1 1 0.13831519
4 3.1 3.1 4.1 8.1 1 1 1 0.13689397
4 3.1 3.1 9.1 9.1 1 1 1 -0.13597418
1 2.1 2.1 5.5 5.5 1 1 1 -0.13589975
5 1.2 1.2 6.1 12.1 1 1 1 -0.13582928
1 2.1 2.1 7.5 7.5 1 1 1 -0.13557204
4 3.1 3.1 8.6 8.6 1 1 1 -0.13374628
4 3.1 3.1 6.6 6.6 1 1 1 -0.13346564
1 2.1 2.1 5.2 5.2 1 1 1 -0.13214325
4 3.1 3.1 8.2 8.2 1 1 1 -0.13139207
5 1.2 1.2 5.5 12.5 1 1 1 0.13113330
5 1.2 1.2 8.5 11.5 1 1 1 -0.12428353
2 3.1 2.1 4.3 4.3 1 1 1 0.12400009
5 1.2 1.2 4.5 6.5 1 1 1 -0.12177326
1 2.1 2.1 3.2 4.2 1 1 1 0.12148939
1 2.1 2.1 7.5 10.5 1 1 1 0.12121908
1 2.1 2.1 4.5 11.5 1 1 1 -0.12118566
5 1.2 1.2 6.2 8.2 1 1 1 0.12100348
1 2.1 2.1 4.5 5.5 1 1 1 0.12084376
4 3.1 3.1 6.5 8.5 1 1 1 -0.12057653
1 2.1 2.1 7.5 11.5 1 1 1 -0.12001898
4 3.1 3.1 6.3 9.3 1 1 1 0.11931253
1 2.1 2.1 4.6 7.6 1 1 1 0.11859632
1 2.1 2.1 13.5 13.5 1 1 1 -0.11845199
5 1.2 1.2 6.5 13.5 1 1 1 -0.11837463
1 2.1 2.1 5.5 7.5 1 1 1 0.11581596
1 2.1 2.1 5.5 11.5 1 1 1 0.11536068
5 1.2 1.2 4.2 9.2 1 1 1 -0.11218363
4 3.1 3.1 4.5 4.5 1 1 1 0.11066305
4 3.1 3.1 3.3 7.3 1 1 1 0.11040217
2 3.1 2.1 6.3 6.3 1 1 1 0.10838104
1 2.1 2.1 6.5 6.5 1 1 1 -0.10834385
1 2.1 2.1 2.2 3.2 1 1 1 0.10807695
4 3.1 3.1 5.5 6.5 1 1 1 0.10753800
1 2.1 2.1 4.5 4.5 1 1 1 -0.10691300
5 1.2 1.2 5.3 5.3 1 1 1 0.10584221
4 3.1 3.1 6.2 9.2 1 1 1 -0.10578485
4 3.1 3.1 7.7 7.7 1 1 1 0.10546725
5 1.2 1.2 6.2 9.2 1 1 1 -0.10502675
1 2.1 2.1 6.2 7.2 1 1 1 -0.10479641
4 3.1 3.1 12.5 12.5 1 1 1 -0.10395129
4 3.1 3.1 7.6 10.6 1 1 1 -0.10378592
4 3.1 3.1 3.6 6.6 1 1 1 0.10350426
5 1.2 1.2 6.1 10.1 1 1 1 -0.10332510
1 2.1 2.1 8.5 11.5 1 1 1 -0.10091235
4 3.1 3.1 5.6 5.6 1 1 1 -0.09859966
1 2.1 2.1 4.3 6.3 1 1 1 -0.09798734
1 2.1 2.1 6.5 10.5 1 1 1 -0.09675308
4 3.1 3.1 2.6 4.6 1 1 1 -0.09674949
4 3.1 3.1 4.1 13.1 1 1 1 -0.09648518
4 3.1 3.1 11.5 11.5 1 1 1 0.09598174
1 2.1 2.1 8.5 13.5 1 1 1 0.09537722
5 1.2 1.2 4.5 12.5 1 1 1 -0.09509128
5 1.2 1.2 3.3 6.3 1 1 1 0.09476472
1 2.1 2.1 4.2 7.2 1 1 1 -0.09470823
1 2.1 2.1 6.5 8.5 1 1 1 -0.09418992
4 3.1 3.1 8.3 8.3 1 1 1 0.09372645
1 2.1 2.1 6.5 7.5 1 1 1 0.09257274
4 3.1 3.1 2.6 3.6 1 1 1 0.09186144
1 2.1 2.1 3.3 4.3 1 1 1 -0.08713684
5 1.2 1.2 7.2 9.2 1 1 1 -0.08588394
4 3.1 3.1 9.2 9.2 1 1 1 -0.08552578
4 3.1 3.1 2.7 3.7 1 1 1 -0.08441036
1 2.1 2.1 7.2 7.2 1 1 1 -0.08436988
1 2.1 2.1 6.1 12.1 1 1 1 -0.08264628
5 1.2 1.2 4.3 7.3 1 1 1 -0.08216861
1 2.1 2.1 13.1 13.1 1 1 1 0.08109818
5 1.2 1.2 2.3 6.3 1 1 1 -0.08056089
1 2.1 2.1 10.1 10.1 1 1 1 -0.08008614
2 3.1 2.1 2.3 4.3 1 1 1 0.07920925
4 3.1 3.1 10.6 10.6 1 1 1 -0.07896640
4 3.1 3.1 3.2 8.2 1 1 1 0.07803850
5 1.2 1.2 4.1 13.1 1 1 1 -0.07800005
5 1.2 1.2 7.1 10.1 1 1 1 0.07793389
4 3.1 3.1 2.2 7.2 1 1 1 -0.07732807
1 2.1 2.1 3.6 7.6 1 1 1 -0.07649569
4 3.1 3.1 6.6 7.6 1 1 1 0.07607198
4 3.1 3.1 6.6 8.6 1 1 1 -0.07604412
1 2.1 2.1 2.2 6.2 1 1 1 -0.07598230
4 3.1 3.1 7.5 11.5 1 1 1 -0.07595730
1 2.1 2.1 8.5 10.5 1 1 1 0.07491292
4 3.1 3.1 4.5 7.5 1 1 1 -0.07447285
5 1.2 1.2 3.2 7.2 1 1 1 -0.07355287
4 3.1 3.1 2.3 7.3 1 1 1 -0.07339252
4 3.1 3.1 7.2 9.2 1 1 1 -0.07232997
1 2.1 2.1 10.5 12.5 1 1 1 0.07204017
4 3.1 3.1 6.1 7.1 1 1 1 -0.07189371
1 2.1 2.1 5.5 10.5 1 1 1 -0.07178549
1 2.1 2.1 5.6 5.6 1 1 1 -0.07119647
4 3.1 3.1 7.1 9.1 1 1 1 -0.07115598
4 3.1 3.1 4.7 7.7 1 1 1 -0.07106183
5 1.2 1.2 4.2 11.2 1 1 1 0.07039589
1 2.1 2.1 8.1 8.1 1 1 1 -0.07003634
5 1.2 1.2 9.2 9.2 1 1 1 -0.06824636
4 3.1 3.1 2.7 4.7 1 1 1 0.06755679
1 2.1 2.1 12.1 12.1 1 1 1 0.06716057
4 3.1 3.1 11.1 13.1 1 1 1 0.06697571
5 1.2 1.2 11.5 12.5 1 1 1 -0.06694900
1 2.1 2.1 4.5 7.5 1 1 1 -0.06671433
1 2.1 2.1 7.5 9.5 1 1 1 -0.06668251
4 3.1 3.1 3.7 6.7 1 1 1 -0.06623359
4 3.1 3.1 11.6 11.6 1 1 1 -0.06553394
1 2.1 2.1 4.2 8.2 1 1 1 -0.06507572
4 3.1 3.1 7.3 9.3 1 1 1 0.06456859
4 3.1 3.1 3.7 7.7 1 1 1 0.06445419
4 3.1 3.1 11.5 14.5 1 1 1 -0.06419657
2 3.1 2.1 6.2 6.2 1 1 1 -0.06415496
4 3.1 3.1 8.5 14.5 1 1 1 -0.06380674
5 1.2 1.2 5.2 10.2 1 1 1 -0.06305851
1 2.1 2.1 5.3 5.3 1 1 1 0.06281460
4 3.1 3.1 4.5 11.5 1 1 1 -0.06276259
5 1.2 1.2 4.3 8.3 1 1 1 0.06258074
4 3.1 3.1 7.1 10.1 1 1 1 -0.06236681
1 2.1 2.1 3.3 6.3 1 1 1 0.06235635
4 3.1 3.1 6.7 7.7 1 1 1 -0.06188949
4 3.1 3.1 6.2 8.2 1 1 1 0.05958006
5 1.2 1.2 4.1 8.1 1 1 1 0.05887364
5 1.2 1.2 6.1 7.1 1 1 1 -0.05853457
4 3.1 3.1 5.1 9.1 1 1 1 0.05820561
4 3.1 3.1 6.5 13.5 1 1 1 0.05771664
5 1.2 1.2 9.5 12.5 1 1 1 -0.05719472
4 3.1 3.1 4.2 9.2 1 1 1 0.05716191
4 3.1 3.1 8.5 10.5 1 1 1 0.05701132
1 2.1 2.1 2.6 4.6 1 1 1 -0.05657450
4 3.1 3.1 4.6 8.6 1 1 1 0.05645080
4 3.1 3.1 6.2 11.2 1 1 1 0.05608714
4 3.1 3.1 2.2 8.2 1 1 1 -0.05586625
4 3.1 3.1 9.3 9.3 1 1 1 0.05543192
4 3.1 3.1 8.7 8.7 1 1 1 0.05505998
4 3.1 3.1 11.5 16.5 1 1 1 -0.05500908
5 1.2 1.2 6.3 7.3 1 1 1 0.05476857
5 1.2 1.2 4.3 9.3 1 1 1 -0.05465467
1 2.1 2.1 8.5 8.5 1 1 1 -0.05462198
5 1.2 1.2 5.5 6.5 1 1 1 -0.05441967
4 3.1 3.1 7.6 11.6 1 1 1 -0.05438428
2 3.1 2.1 3.3 6.3 1 1 1 0.05406741
1 2.1 2.1 11.5 11.5 1 1 1 0.05363727
2 3.1 2.1 8.5 8.5 1 1 1 -0.05352035
4 3.1 3.1 10.5 10.5 1 1 1 -0.05351418
5 1.2 1.2 4.5 13.5 1 1 1 0.05332729
1 2.1 2.1 6.5 11.5 1 1 1 -0.05290272
4 3.1 3.1 9.1 13.1 1 1 1 0.05234658
4 3.1 3.1 14.5 14.5 1 1 1 -0.05200497
2 3.1 2.1 5.5 8.5 1 1 1 0.05168993
1 2.1 2.1 10.1 12.1 1 1 1 -0.05040302
? Error
? Insufficient overlap
? The problem occurs in cihdia
GLOBAL ERROR fehler on processor 0
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