[molpro-user] Transient error message
Dean Court
dr.court at shaw.ca
Thu May 6 15:04:50 BST 2004
Dear Molpro users:
We have upggraded our linux cluster from RH 8.0 to Rocks 3.1.0 (RHEL 3). Each node is a single
athlon processor with 1.5GB of memory. We have compiled molpro 2002.6 with the -nompp option using
pgf90 (5.1-3) and optimized atlas libraries. Many of the jobs that ran before, now no longer run.
If the same input files are run on our intel box (RH 9), the job runs to completion. Could this
be a problem with the Athlon architecture?
The error we are observing is
ERROR EXIT
CURRENT STACK: MAIN
and comes in one of two forms. For a given input file, the run may or may not crash and if it does
crashes, it may not be in the same location if the file is re-run.
Included are the full input and output files. Any help you could provide would be appreciated.
Thanks,
Dean Court
Type One:
<inputfile>
***He HCCCN theta=145 r= 2 to 12 NO MIDBOND FUNCTIONS
geometry{angstrom
x;
x1; !Center of mass
n1, 1, 1.8507;
he, 1, r(i), 2, theta(i);
c3, 1, 0.6870, 2, 0.0, he, 0.0;
c2, 1, 0.6940, 2, 180.0, he, 0.0;
c1, 1, 1.9034, 2, 180.0, he, 0.0;
h1, 1, 2.9770, 2, 180.0, he, 0.0;
}
basis
c=aug-cc-pVTZ;
n=aug-cc-pVTZ;
h1=aug-cc-pVTZ;
he=aug-cc-pVTZ;
end
i=1
do ith=145,145,1
do ir=8,8.75,0.25
i=i+1
r(i)=ir
theta(i)=ith
hf;
CCSD(T);
fullE(i)=energy;
dummy,2,4,5,6,7
hf;
CCSD(T);
HeE(i)=energy;
dummy,3
hf;
CCSD(T);
HCCCNE(i)=energy;
bondE(i)=fullE(i)-HeE(i)-HCCCNE(i);
enddo
enddo
table, r, theta, bondE, fullE, HeE, HCCCNE;
head, r, theta, bindingE, complexE, HeE, HCCCCNE;
title, MOLPRO HeHCCCN theta=145 R=2-12 by 0.25, APVTZ NO MidBond Functions
---
<edited output>
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 14+ 14-
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)
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00********************************* 0.000000 -0.715911 1.489952 0
? Error
? failure in dsyev
? The problem occurs in diag2
ERROR EXIT
CURRENT STACK: MAIN
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 619.71 600 700 500 960 900 950 970 1000 1100 1400
BASINP GEOM VAR ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1300 1700
V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
2 5 3.19 700 1000 2100 2101 2102
GEOM BASIS RHF RHF RHF
4 5 1.09 2400 1120 1130 2901 3000
PROGRAMS * TOTAL HF-SCF INT CCSD(T) HF-SCF INT CCSD(T) HF-SCF INT CCSD(T) HF-SCF
CPU TIMES * 17574.98 20.63 274.96 3433.45 129.35 0.51 146.36 67.26 0.50 4389.10 130.93
REAL TIME * 18808.24 SEC
DISK USED * 2.31 GB
**********************************************************************************************************************************
Type Two:
<input>
***H2 - N2O Potential Energy Surface At Theta=105 (0 & 180)
geometry{angstrom
x; !cs symmetry
x1; !center of mass
n1, 1, 0.073;
he, 1, r(i)/2.0, 2, theta; !dummy atom for midbond function
n2, 1, 1.199, 2, 0.00, he, 0.0;
o1, 1, 1.113, 2, 180.00, he, 0.0;
x2, 1, r(i), 2, theta, he, 0.0; !dummy atom
h1, x2, 0.38331965, he, 0.0, n1, 0.0;
h2, x2, 0.38331965, he, 180.0, n1, 0.0;
}
basis
n1=aug-cc-pVTZ;
n2=aug-cc-pVTZ;
o1=aug-cc-pVTZ;
s, he, 0.9, 0.3, 0.1
p, he, 0.9, 0.3, 0.1
d, he, 0.6, 0.2
f, he, 0.3
g, he, 0.3
h1=aug-cc-pVTZ;
h2=aug-cc-pVTZ;
end !midbond function
r=[2.75, 4.35, 4.45, 4.55, 4.65, 4.85, 5.50]
do i=1, #r
theta=[105.0]
!use this to specify the r value you want to calculate
dummy,3
hf;
CCSD(T);
fullE(i)=energy;
dummy,2,3,4,5
hf;
CCSD(T);
H2E(i)=energy;
dummy,3,7,8
hf;
CCSD(T);
N2OE(i)=energy;
bondE(i)=fullE(i)-H2E(i)-N2OE(i); !BSSE correction
enddo
table, r, theta, bondE, fullE, H2E, N2OE;
head, r, theta, bindingE, complexE, H2E,N2OE;
title, Results for H2-N2O
<edited output>
1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-06
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 3 ( 3 0 )
Number of closed-shell orbitals: 9 ( 7 2 )
Number of external orbitals: 210 ( 136 74 )
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Number of N-1 electron functions: 9
Number of N-2 electron functions: 45
Number of singly external CSFs: 1100
Number of doubly external CSFs: 917995
Total number of CSFs: 919096
Length of J-op integral file: 0.00 MB
Length of K-op integral file: 1.70 MB
Length of 3-ext integral record: 0.00 MB
Integral transformation finished. Total CPU: 105.17 sec, npass= 1 Memory used: 16.67 MW
Reference energy: -184.88072229
MP2 correlation energy: -0.88415078
MP2 total energy: -185.76487307
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.54895091 -0.76697848 -185.64770077 0.11717230 -2.53554317 0.13D+00 0.21D+00 0 0 207.42
2 5.81455758 -3.44680668 -188.32752897 -2.67982820 -37.46091899 0.50D-02 0.38D+01 0 0 298.43
UNREASONABLE NORM. CALCULATION STOPPED
Norm of t1 vector: 0.11069528 S-energy: 0.00000095 T1 diagnostic: 0.05545150
Norm of t2 vector: 4.70386229 P-energy: -3.44680763
Memory could be reduced to 59.1 Mword without degradation in triples
CPU time for triples: 1535.39 sec
RESULTS
=======
!CCSD ENERGY -188.327528969103
!CCSD[T] ENERGY -216.199138823643 (Triples contribution -27.87160985)
!CCSD-T ENERGY -217.786390359339 (Triples contribution -29.45886139)
Reference energy -184.880722288018
Correlation energy -31.384582174595
!CCSD(T) ENERGY -216.265304462613 (Triples contribution -27.93777549)
Program statistics:
Available memory in ccsd: 99999818
Min. memory needed in ccsd: 2669707
Max. memory used in ccsd: 3469155
Max. memory used in cckext: 4176978 ( 2 integral passes)
ERROR EXIT
CURRENT STACK: MAIN
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1169.50 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1300 1700 1380
V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP
2 3 0.78 700 1000 2100
GEOM BASIS RHF
5 5 12.41 4000 4001 4002 7005 3600
6 3 25.30 4000 4001 7006
7 3 16.59 4200 4201 4100
8 1 9.32 5400
PROGRAMS * TOTAL CCSD(T) HF-SCF INT
CPU TIMES * 2244.20 1833.81 180.78 229.50
REAL TIME * 2605.16 SEC
DISK USED * 2.96 GB
**********************************************************************************************************************************
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