[molpro-user] Job crashing on opteron
Wheeler, Dr M.D.
mdw10 at leicester.ac.uk
Wed May 5 21:19:07 BST 2004
Dear All,
One of our group members has encountered the following error when running a job on an opteron machine. The jobs runs without errors on a dual athlon but crashes giving the following output when run on an opteron (same versions of molpro),
ERROR EXIT
CURRENT STACK: MAIN
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 23 11.32 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1800 1120
V H0 H01 AOSYM SMH P2S MOLCAS OPER GRID
1130 2901 3000
2 4 1.80 700 1000 1800 2100
GEOM BASIS GRID RHF
4 3 1.47 2400 8000 8001
PROGRAMS * TOTAL RKS-SCF INT
CPU TIMES * 148.69 147.65 0.94
REAL TIME * 150.15 SEC
DISK USED * 0.00 MB
SF USED * 1.47 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1:1:termxy:: 0
1: ARMCI aborting 0 (0).
GA ERROR termxy
GA ERROR
0:0:termxy:: 0
0: ARMCI aborting 0 (0).
tmp = /home/martynw/pdir//usr/local/lib/molpro-mpp-Linux-x86_64-i4-2002.6/molprop_2002_6_tcgmsg.exe.p
Creating: host=kaitain, user=victorm,
file=/usr/local/lib/molpro-mpp-Linux-x86_64-i4-2002.6/molprop_2002_6_tcgmsg.exe, port=32779
I do not have any idea why this happens on one machine but not on another, I would be grateful if anyone has any suggestions.
Thank you
Martyn
The full output is given below:
victor/$ more HCl_H2O_3_DFT_1.out
MPP nodes nproc
kaitain 2
ga_uses_ma=false, calling ma_init with nominal heap. Any -G option will be ignored.
Primary working directories: /scratchdisk1/50.arrakis.chem.le.ac.uk:/scratchdisk2/50.arrakis.chem.le.ac.uk
Secondary working directories: /scratchdisk2/50.arrakis.chem.le.ac.uk:/scratchdisk1/50.arrakis.chem.le.ac.uk
blaslib=default
MPP tuning parameters: Latency= 10 Microseconds, Broadcast speed= 1016 MB/sec
default implementation of scratch files=sf
***,
Including file /usr/local/lib/molpro-mpp-Linux-x86_64-i4-2002.6/molproi.rc
***, DFT (RKS) on HCl(H2O)3 neutral, ring structure
***,DFT (RKS) on HCl(H2O)3 neutral, ring structure
! coordinates from MOLDEN after DFT/LDA-optimization different from input for LDA optimization
memory,200,m;
geometry= {angstrom;
o
o 1 oo2
o 2 oo3 1 ooo3
cl 1 clo4 2 cloo4 3 dih4
h 1 ho5 2 hoo5 3 dih5
h 1 ho6 2 hoo6 3 dih6
h 1 ho7 2 hoo7 3 dih7
h 2 ho8 1 hoo8 4 dih8
h 2 ho9 1 hoo9 4 dih9
h 3 ho10 2 hoo10 1 dih10
h 3 ho11 2 hoo11 1 dih11
}
! ring structure
oo2 = 2.409322
oo3 = 2.434521
ooo3 = 96.129
clo4 = 2.813333
cloo4 = 93.399
dih4 = 1.914
ho5 = 1.082614
hoo5 = 98.954
dih5 = 3.585
ho6 = 0.974126
hoo6 = 113.528
dih6 = -109.054
ho7 = 1.213831
hoo7 = 3.784
dih7 = -173.821
ho8 = 0.972910
hoo8 = 112.178
dih8 = -113.321
ho9 = 1.113071
hoo9 = 100.556
dih9 = 2.664
ho10 = 0.973169
hoo10 = 116.059
dih10 = 110.667
ho11 = 1.047872
hoo11 = 98.888
dih11 = -2.795
basis = avtz;
GDIRECT;
RKS,df=b3lyp;
OPTG,maxit=100;
FREQUENCIES;
put, molden, hcl-h2o-3-dft-1.molden;
Variables initialized (303), CPU time= 0.01 sec
Default parameters read. Elapsed time= 0.02 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University of Birmingham, 1997
Version 2002.6 linked 5 May 2004 18:04:56
**********************************************************************************************************************************
LABEL * DFT (RKS) ON HCL(H2O)3 NEUTRAL, RING STRUCTURE
Linux-2.4.21-178-smp/kaitain(x86_64) 32 bit mpp version DATE: 5-May-04 TIME: 20:38:21
**********************************************************************************************************************************
Installed patches: ampr cidps_orthp compress configure_xeon darwin_conf defbas_update
dft_orbital_hi enest_dummy erel_variables fujitsu-ssl2 fujitsu_conf ga_conflict2
hpux1131 ia64root_check lapack_init merge_orbdom mkl60 mkl61
modelopt molden_orbital_normalization mpputil mxm_fujitsu natorb nec_parse
opteron2 opteron6 parse_i686_i4_compat patcher_printf posinp pseudo_libmol2
readop_multipole_nps rpm_key sse2 sun_forte8 updui_trap_overflow wrapper_makefile
**********************************************************************************************************************************
SETTING OO2 = 2.40932200
SETTING OO3 = 2.43452100
SETTING OOO3 = 96.12900000
SETTING CLO4 = 2.81333300
SETTING CLOO4 = 93.39900000
SETTING DIH4 = 1.91400000
SETTING HO5 = 1.08261400
SETTING HOO5 = 98.95400000
SETTING DIH5 = 3.58500000
SETTING HO6 = 0.97412600
SETTING HOO6 = 113.52800000
SETTING DIH6 = -109.05400000
SETTING HO7 = 1.21383100
SETTING HOO7 = 3.78400000
SETTING DIH7 = -173.82100000
SETTING HO8 = 0.97291000
SETTING HOO8 = 112.17800000
SETTING DIH8 = -113.32100000
SETTING HO9 = 1.11307100
SETTING HOO9 = 100.55600000
SETTING DIH9 = 2.66400000
SETTING HO10 = 0.97316900
SETTING HOO10 = 116.05900000
SETTING DIH10 = 110.66700000
SETTING HO11 = 1.04787200
SETTING HOO11 = 98.88800000
SETTING DIH11 = -2.79500000
SETTING BASIS = AVTZ
Variable memory set to 200000000 words, buffer space 230000 words
Using spherical harmonics
Library entry O S aug-cc-pVTZ selected for orbital group 1
Library entry O P aug-cc-pVTZ selected for orbital group 1
Library entry O D aug-cc-pVTZ selected for orbital group 1
Library entry O F aug-cc-pVTZ selected for orbital group 1
Library entry CL S aug-cc-pVTZ selected for orbital group 2
Library entry CL P aug-cc-pVTZ selected for orbital group 2
Library entry CL D aug-cc-pVTZ selected for orbital group 2
Library entry CL F aug-cc-pVTZ selected for orbital group 2
Library entry H S aug-cc-pVTZ selected for orbital group 3
Library entry H P aug-cc-pVTZ selected for orbital group 3
Library entry H D aug-cc-pVTZ selected for orbital group 3
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: 4.1596247 2.5898194 1.6187621 GHz
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 O 8.00 -0.961456080 -3.391837370 0.032269700
2 O 8.00 -4.095226247 -0.089672477 -0.035713611
3 O 8.00 -1.116476301 3.415765321 0.029623199
4 CL 17.00 3.105402386 0.031215072 -0.055968797
5 H 1.00 0.722969986 -2.234180853 -0.057268653
6 H 1.00 -0.889971952 -4.304319790 1.629431379
7 H 1.00 -2.646310802 -1.835428524 0.011992929
8 H 1.00 -5.065645018 -0.085853470 -1.597276149
9 H 1.00 -2.861795045 1.613267017 0.018441083
10 H 1.00 -1.071272441 4.408781288 1.576840241
11 H 1.00 0.572272269 2.383371014 -0.029083400
Bond lengths in Bohr (Angstrom)
1--5 2.045843811 1--6 1.840831218 1--7 2.293807986 2--7 2.269206041 2--8 1.838533312
(1.082614000) (0.974126000) (1.213831000) (1.200812210) (0.972910000)
2--9 2.103399196 3--9 2.509036208 3-10 1.839022751 3-11 1.980190951 4--5 3.287552969
(1.113071000) (1.327724878) (0.973169000) (1.047872000) (1.739698236)
4-11 3.456892910
(1.829309080)
Bond angles
1--5--4 170.59783727 1--7--2 172.39091446 2--9--3 171.74938114 3-11--4 168.49429750
5--1--6 106.64796779 5--1--7 102.73407608 5--4-11 86.43629318 6--1--7 111.87185753
7--2--8 110.88388495 7--2--9 104.35275591 8--2--9 109.25058994 9--3-10 114.12717957
9--3-11 102.62413761 10--3-11 106.58868082
NUCLEAR CHARGE: 48
NUMBER OF PRIMITIVE AOS: 474
NUMBER OF SYMMETRY AOS: 424
NUMBER OF CONTRACTIONS: 349 ( 349A )
NUMBER OF CORE ORBITALS: 8 ( 8A )
NUMBER OF VALENCE ORBITALS: 23 ( 23A )
NUCLEAR REPULSION ENERGY 186.19026713
Eigenvalues of metric
1 0.963E-04 0.106E-03 0.128E-03 0.173E-03 0.189E-03 0.204E-03 0.229E-03 0.266E-03
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 6.27 600 500 700 960 900 950 970 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
PROGRAMS * TOTAL INT
CPU TIMES * 1.03 0.94
REAL TIME * 1.08 SEC
DISK USED * 0.00 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
Density functional group B3LYP=B88+S+LYP+VWN
Functional: B88(Becke gradient-corrected exchange energy (1988)) Gradient terms: 1
Functional: S(Slater-Dirac exchange energy) Gradient terms: 0
Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energ) Gradient terms: 1
Functional: VWN(Vosko-Wilk-Nusair correlation energy) Gradient terms: 0
Exact exchange will be calculated, factor: 0.2000
Functional: B88 Factor: 0.7200
Functional: S Factor: 0.0800
Functional: LYP Factor: 0.8100
Functional: VWN Factor: 0.1900
Generate new grid on record 1800.2
547885 words reserved for DFT integration
PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993
NUMBER OF ELECTRONS: 24+ 24-
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (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)
Orbital guess generated from atomic densities. Occupancy: 24
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
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT)
1 0.000D+00 0.000D+00 -689.92508198 988.428823 -2.234777 -0.123193 0.820705 0 137.2 145.7 diag
ERROR EXIT
CURRENT STACK: MAIN
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 23 11.32 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1800 1120
V H0 H01 AOSYM SMH P2S MOLCAS OPER GRID
1130 2901 3000
2 4 1.80 700 1000 1800 2100
GEOM BASIS GRID RHF
4 3 1.47 2400 8000 8001
PROGRAMS * TOTAL RKS-SCF INT
CPU TIMES * 148.69 147.65 0.94
REAL TIME * 150.15 SEC
DISK USED * 0.00 MB
SF USED * 1.47 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1:1:termxy:: 0
1: ARMCI aborting 0 (0).
GA ERROR termxy
GA ERROR
0:0:termxy:: 0
0: ARMCI aborting 0 (0).
tmp = /home/martynw/pdir//usr/local/lib/molpro-mpp-Linux-x86_64-i4-2002.6/molprop_2002_6_tcgmsg.exe.p
Creating: host=kaitain, user=victorm,
file=/usr/local/lib/molpro-mpp-Linux-x86_64-i4-2002.6/molprop_2002_6_tcgmsg.exe, port=32779
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