[molpro-user] {SPAM}? failure of glycin_dmp4 test - more dsyev/diag2 problems?
Dr Seth OLSEN
s.olsen1 at uq.edu.au
Tue Dec 7 05:45:40 GMT 2004
Hi Molpro-Users,
I installed MolPro on top of GA(tcgmsg), (both compiled with ifort 8.1) on a dual Xeon node running RedHat 9. The MKL Blas and lapack libraires were used, and the blas level is set to 3. All the test jobs were passed except 'glycin_dmp4.test'. Is this a known problem? I've seen issues regarding 'dsyev' and 'diag2' in the user-list before, though they seem to occur at other points in the execution. The output of the job is as follows:
*****glycin_dmp4.errout****
MPP nodes nproc
sphinx061 2
ga_uses_ma=false, calling ma_init with nominal heap. Any -G option will be ignored.
Primary working directories: /tmp/root
Secondary working directories: /tmp/root
blaslib=mkl_ia32
MPP tuning parameters: Latency= 1000 Microseconds, Broadcast speed= 20 MB/sec
default implementation of scratch files=sf
Including file /opt/molpro/molpro2002.6/testjobs/../bin/molproi.rc
! $Revision: 2002.1 $
***,glycin
Including file /opt/molpro/molpro2002.6/testjobs/../bin/molproi.rc
gparam,nobuff
memory,4,m
gthresh,energy=1.d-8
roh=0.951117 Ang
rcoh=1.329162 Ang
rco=1.186198 Ang
rcc=1.511992 Ang
rch=1.091909 Ang
rcn=1.438365 Ang
rhnh=1.006138 Ang
occ=125.2100
hoc=108.1380
oco=122.8284
ccq=119.7250
hch=105.7177
ccn=115.0690
cnq=123.6511
hnh=105.1891
Geometry={nosym
H0
O0,H0,roh
C11,O0,rcoh,H0,hoc
O1,C11,rco,O0,oco,H0,0
C12,C11,rcc,O1,occ,O0,180
Q1,C12,1,C11,ccq,O1,180
H11,C12,rch,Q1,0.5*hch,C11,90
H12,C12,rch,Q1,-0.5*hch,C11,90
N1,C12,rcn,C11,ccn,O1,0
Q99,N1,1,C12,cnq,C11,0
H991,N1,rhnh,Q99,0.5*hnh,C12,90
H992,N1,rhnh,Q99,-0.5*hnh,C12,90
}
gprint,cpu
direct,print_dkext=2,permz=1
basis=vdz
hf;
mp4;
direct,drvkext=1
notripl
e(1)=energy
drvk(1)=1
prog(1)='DMP4(SDQ)'
mp4;
direct,drvkext=0
notripl
e(2)=energy
drvk(2)=0
prog(2)='DMP4(SDQ)'
mp4;
direct,drvkext=-1
notripl
e(3)=energy
drvk(3)=-1
prog(3)='DMP4(SDQ)'
eold=[-283.697152257116,-283.697152251292,-283.697152251292]
de=e-eold
demax=max(abs(de))
if(demax.lt.1.d-7) then
table,prog,drvk,e
text,no errors in glycin_dmp4.test
else
table,prog,drvk,e,eold,de
text,ERRORS DETECTED in glycin_dmp4.test, demax=$demax
endif
Variables initialized (306), CPU time= 0.01 sec
Default parameters read. Elapsed time= 0.02 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2004
Version 2002.6 linked 7 Dec 2004 13:16:34
**********************************************************************************************************************************
LABEL * GLYCIN
Linux-2.4.20-37.9.legacysmp/sphinx061(i686) 32 bit mpp version DATE: 7-Dec-04 TIME: 14:47:52
**********************************************************************************************************************************
Installed patches: altix_reshape amd64_ifc_i8_blas4a ampr blas_mkl_ia32 cardiff_doc cardiff_driver
cidps_orthp ciexit cioccsym citation compress config_pathscale
configure_xeon corlsi darwin_conf defbas_update dft_orbital_hi displace4
doc_module1 doc_module2 dplace enest_dummy erel_variables fujitsu_conf
fujitsu-ssl2 ga_conflict2 hpux1131 ia64root_check lapack_init largefiles
lsint merge_orbdom mkl60 mkl61 modelopt molden_orbital_normalization
mpputil mxm_fujitsu mxmsu natorb nec_parse opteron2
opteron6 opteron_conf opteron_parse2 parse_i686_i4_compat parse_ia64 parse_x86_64_i4
patcher_printf pathf90 pbs_nodelist pname_intsize posinp project_dav
prop_qm pseudo_libmol2 readop_multipole_nps rpm_key scfocc sse2
sun_forte8 sx_updates updui_trap_overflow wrapper_makefile
**********************************************************************************************************************************
MOLPRO SYSTEM PARAMETERS:
LSEG = 128 INTREL = 2 IVECT = 1 MINVEC = 7 IBANK = 2 LTRACK = 4096
LTR = 1 NCPUS = 1 NOBUFF = 1 IASYN = 0 NCACHE = 12288 MXMBLK = 64
MXMBLN = 64 MINBR1 = 1000 NCHUNK = 1 LENBUF = 32768 NTR = 32768 MXDMP = 3
UNROLL = 2 NOBLAS = 0 MINDGM = 22 MINDGV = 32
THRESHOLDS:
ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04
ENERGY = 1.00D-08 GRADIENT= 1.00D-02 STEP = 1.00D-03 ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04
PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04 OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-09
COMPRESS= 1.00D-11 VARMIN = 1.00D-07
SETTING ROH = 0.95111700 ANG
SETTING RCOH = 1.32916200 ANG
SETTING RCO = 1.18619800 ANG
SETTING RCC = 1.51199200 ANG
SETTING RCH = 1.09190900 ANG
SETTING RCN = 1.43836500 ANG
SETTING RHNH = 1.00613800 ANG
SETTING OCC = 125.21000000
SETTING HOC = 108.13800000
SETTING OCO = 122.82840000
SETTING CCQ = 119.72500000
SETTING HCH = 105.71770000
SETTING CCN = 115.06900000
SETTING CNQ = 123.65110000
SETTING HNH = 105.18910000
INPUT OPTIONS FOR INTEGRAL_DIRECT METHODS:
PRINT_DKEXT = 2
PERMZ = 1.0
SETTING BASIS = VDZ
Variable memory set to 4000000 words, buffer space 230000 words
Using spherical harmonics
Library entry H S cc-pVDZ selected for orbital group 1
Library entry H P cc-pVDZ selected for orbital group 1
Library entry O S cc-pVDZ selected for orbital group 2
Library entry O P cc-pVDZ selected for orbital group 2
Library entry O D cc-pVDZ selected for orbital group 2
Library entry C S cc-pVDZ selected for orbital group 3
Library entry C P cc-pVDZ selected for orbital group 3
Library entry C D cc-pVDZ selected for orbital group 3
Library entry N S cc-pVDZ selected for orbital group 4
Library entry N P cc-pVDZ selected for orbital group 4
Library entry N D cc-pVDZ selected for orbital group 4
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: Asymmetric top
Rotational constants: 10.6653623 3.9424092 2.9737703 GHz
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 H0 1.00 -4.442754541 -0.200612901 0.000000000
2 H11 1.00 1.371684047 -2.650008138 1.644847363
3 H12 1.00 1.371684047 -2.650008138 -1.644847363
4 H991 1.00 3.793724286 1.179939287 -1.510330625
5 H992 1.00 3.793724286 1.179939287 1.510330625
6 O0 8.00 -3.006641746 -1.281376014 0.000000000
7 O1 8.00 -1.027543787 2.395777664 0.000000000
8 C11 6.00 -0.946580802 0.155651086 0.000000000
9 C12 6.00 1.445898614 -1.406374234 0.000000000
10 N1 7.00 3.756232976 0.025585337 0.000000000
Bond lengths in Bohr (Angstrom)
1--6 1.797350513 2--9 2.063408814 3--9 2.063408814 4-10 1.901325127 5-10 1.901325127
(0.951117000) (1.091909000) (1.091909000) (1.006138000) (1.006138000)
6--8 2.511751974 7--8 2.241589188 8--9 2.857250577 9-10 2.718115722
(1.329162000) (1.186198000) (1.511992000) (1.438365000)
Bond angles
1--6--8 108.13800000 2--9--3 105.71770000 2--9--8 107.42019855 2--9-10 110.37055668
3--9--8 107.42019855 3--9-10 110.37055668 4-10--5 105.18910000 4-10--9 109.67044574
5-10--9 109.67044574 6--8--7 122.82840000 6--8--9 111.96160000 7--8--9 125.21000000
8--9-10 115.06900000
NUCLEAR CHARGE: 40
NUMBER OF PRIMITIVE AOS: 170
NUMBER OF SYMMETRY AOS: 165
NUMBER OF CONTRACTIONS: 95 ( 95A )
NUMBER OF CORE ORBITALS: 5 ( 5A )
NUMBER OF VALENCE ORBITALS: 25 ( 25A )
NUCLEAR REPULSION ENERGY 181.18605539
CPU FOR ONE-ELECTRON INTEGRALS: 0.01 SEC
Eigenvalues of metric
1 0.256E-02 0.700E-02 0.938E-02 0.103E-01 0.174E-01 0.254E-01 0.310E-01 0.353E-01
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
Total CPU times:
1 2 SUM
BINPUT 0.03 0.03 0.06
ARINP 0.00 0.01 0.01
ONEINT 0.02 0.01 0.03
S**(-1/2) 0.01 0.02 0.03
SEWARD 0.03 0.03 0.06
PROP 0.03 0.03 0.06
Elapsed times:
1 2 MAX
BINPUT 0.04 0.04 0.04
ARINP 0.00 0.00 0.00
ONEINT 0.02 0.02 0.02
S**(-1/2) 0.01 0.01 0.01
SEWARD 0.03 0.03 0.03
PROP 0.03 0.03 0.03
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 2.12 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700
V H0 H01 AOSYM SMH P2S MOLCAS OPER
TIMINGS FOR STEP INT:
ELAPSED TIME: 0.29 SEC
USER CPU: 0.18 SEC ( 62.1%)
SYSTEM CPU: 0.10 SEC ( 34.5%)
TOTAL CPU: 0.28 SEC ( 96.6%)
PROGRAMS * TOTAL INT
CPU TIMES * 0.18 0.07
REAL TIME * 0.29 SEC
DISK USED * 0.00 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: 20+ 20-
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-09 (Energy)
INTEGRAL THRESHOLDS: 1.00E-08 (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)
Task lists initialized. ntask= 123 mintsk= 43. maxtsk= 1103.
Orbital guess generated from atomic densities. Occupancy: 20
Molecular orbital dump at record 2100.2
Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96)
Integral Threshold: 0.1D-07
Threshold for writing integrals: 0.1D-06
Prescreening on density matrix: ON
Calculation will be performed fully direct
Task lists initialized. ntask= 123 mintsk= 43. maxtsk= 1103.
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT)
1 0.000D+00 0.000D+00 -282.75627016 565.753773 -0.696871 -0.593238 0.000000 0 1.4 1.8 diag
? Error
? failure in dsyev
? The problem occurs in diag2
ERROR EXIT
CURRENT STACK: DIAG2 RHFPRO HF-SCF MAIN
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 22 2.41 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1120 1130
V H0 H01 AOSYM SMH P2S MOLCAS OPER
2901 3000
2 3 0.39 700 1000 2100
GEOM BASIS RHF
4 3 0.11 2400 8000 8001
PROGRAMS * TOTAL HF-SCF INT
CPU TIMES * 58.35 58.11 0.07
REAL TIME * 58.82 SEC
DISK USED * 0.00 MB
SF USED * 0.11 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
GA ERROR termxy
GA ERROR ^@^@^@^@
1:1:termxy:: 0
0:0:termxy:: 0
1: ARMCI aborting 0 (0).
0: ARMCI aborting 0 (0).
tmp = /root/pdir//opt/molpro/molpro2002.6/bin/molprop_2002_6_i4_p4_tcgmsg.exe.p
Creating: host=sphinx061, user=root,
file=/opt/molpro/molpro2002.6/bin/molprop_2002_6_i4_p4_tcgmsg.exe, port=33723
glycin_dmp4.test: ERRORS DETECTED: non-zero return code ... inspect output
Thanks,
Seth
ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
Dr Seth Olsen, PhD
Postdoctoral Fellow, Computational Systems Biology Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia
tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au
ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
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