Hi everyone
I run a CCSD(T) calculation with AV5Z basis set for the F+H2 system,
the output is as follows.
Is this error caused by the memory limitation?
argument 1 = fh2-uhf-ccsd_t-av5z-spherical-fc-c1-diis5.nw
Northwest Computational Chemistry Package (NWChem) 6.1.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2012
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = compute-11-10.local
program = nwchem
date = Fri Dec 7 21:12:31 2012
compiled = Sun_Nov_18_14:18:02_2012
source = /state/partition1/share/chenjun/work2/nwchem-6.1.1-impi
nwchem branch = 6.1.1
input = fh2-uhf-ccsd_t-av5z-spherical-fc-c1-diis5.nw
prefix = fh2.
data base = ./fh2.db
status = startup
nproc = 108
time left = -1s
Memory information
------------------
heap = 419430401 doubles = 3200.0 Mbytes
stack = 104857601 doubles = 800.0 Mbytes
global = 524288000 doubles = 4000.0 Mbytes (distinct from heap & stack)
total = 1048576002 doubles = 8000.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = ./tmp
NWChem Input Module
-------------------
Turning off AUTOSYM since
SYMMETRY directive was detected!
Geometry "geometry" -> ""
-------------------------
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H1 1.0000 -2.15042120 0.00000000 -2.33003060
2 H2 1.0000 -2.15042120 0.00000000 -0.87003060
3 F 9.0000 0.47787138 0.00000000 0.35556236
Atomic Mass
-----------
H1 1.007825
H2 1.007825
F 18.998400
Effective nuclear repulsion energy (a.u.) 6.1834600022
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (user)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 2 1 0.77260
2 Stretch 3 2 1.53461
3 Bend 3 2 1 115.00000
XYZ format geometry
-------------------
3
geometry
H1 -1.13795398 0.00000000 -1.23299918
H2 -1.13795398 0.00000000 -0.46040040
F 0.25287866 0.00000000 0.18815551
library name resolved from: .nwchemrc
library file name is: </home/chenjun/bin/NWchem_mvapich2/data/libraries/>
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 287
atoms = 3
alpha electrons = 6
beta electrons = 5
charge = 0.00
wavefunction = UHF
input vectors = atomic
output vectors = ./fh2.movecs
use symmetry = F
symmetry adapt = F
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
F aug-cc-pv5z 27 127 7s6p5d4f3g2h
H aug-cc-pv5z 20 80 6s5p4d3f2g
Forming initial guess at 2.8s
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.23D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -100.42183068
Non-variational initial energy
------------------------------
Total energy = -100.034876
1-e energy = -152.412676
2-e energy = 46.194340
HOMO = -0.433685
LUMO = 0.038067
Starting SCF solution at 5.6s
----------------------------------------------
Quadratically convergent UHF
Convergence threshold : 1.000E-08
Maximum no. of iterations : 100
Integral*density screening: 1.000E-10
----------------------------------------------
Integral file = ./tmp/fh2.aoints.000
Record size in doubles = 65536 No. of integs per rec = 32766
Max. records in memory = 244 Max. records in file = 1876
No. of bits per label = 16 No. of bits per value = 64
#quartets = 2.526D+06 #integrals = 3.856D+08 #direct = 0.0% #cached =100.0%
File balance: exchanges= 367 moved= 1012 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -100.4054162613 6.30D-01 3.10D-01 7.0
2 -100.4791309790 4.53D-01 7.74D-02 7.6
3 -100.5255008850 1.50D-01 5.40D-02 9.6
4 -100.5292889520 1.02D-02 1.97D-03 10.8
5 -100.5293902085 1.66D-03 2.61D-04 13.2
6 -100.5293903875 1.43D-06 2.87D-07 15.8
7 -100.5293903875 7.50D-10 1.32D-10 18.7
Final UHF results
------------------
Total SCF energy = -100.529390387480
One electron energy = -152.702330124734
Two electron energy = 45.989479735027
Nuclear repulsion energy = 6.183460002228
Sz = 0.5000
Sz(Sz+1) = 0.7500
S^2 = 0.7619
Time for solution = 15.3s
Final alpha eigenvalues
-----------------------
1
1 -26.3944
2 -1.6675
3 -0.8633
4 -0.7243
5 -0.7233
6 -0.5762
7 0.0377
8 0.0447
9 0.0994
10 0.1244
11 0.1529
12 0.1641
13 0.1790
14 0.1827
15 0.1954
16 0.2110
Final beta eigenvalues
----------------------
1
1 -26.3470
2 -1.4832
3 -0.6752
4 -0.6728
5 -0.5962
6 0.0242
7 0.0443
8 0.0607
9 0.1049
10 0.1256
11 0.1543
12 0.1685
13 0.1835
14 0.1840
15 0.2076
16 0.2108
UHF Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 2 Occ=1.000000D+00 E=-1.667525D+00
MO Center= 2.4D-01, -1.0D-15, 1.8D-01, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.531121 3 F s 164 0.402001 3 F s
162 0.351572 3 F s 166 0.187190 3 F s
...(MOs skipped)
Vector 24 Occ=0.000000D+00 E= 5.100678D-01
MO Center= -1.2D+00, 6.3D-14, -8.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 2.582629 3 F py 206 -1.579173 3 F d -2
38 -1.512709 1 H d -1 100 -1.268777 2 H py
37 -1.238952 1 H d -2 137 -0.818594 2 H f -2
117 -0.811993 2 H d -2 20 -0.758035 1 H py
17 -0.554887 1 H py 184 0.551636 3 F py
center of mass
--------------
x = 0.22576776 y = 0.00000000 z = 0.16798352
moments of inertia (a.u.)
------------------
8.043281968142 0.000000000000 -9.366440167364
0.000000000000 20.631660905204 0.000000000000
-9.366440167364 0.000000000000 12.588378937061
Mulliken analysis of the total density
--------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 H 1 0.98 0.03 0.14 0.36 0.35 0.07 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 H 1 0.98 0.03 0.14 0.36 0.33 0.07 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 F 9 9.04 1.91 -0.01 0.10 0.64 1.01 0.33 0.00 0.41 1.09 1.75 1.42 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
Mulliken analysis of the alpha density
--------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 H 1 0.56 0.02 0.08 0.21 0.20 0.04 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 H 1 0.47 0.02 0.07 0.17 0.15 0.04 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 F 9 4.98 0.96 0.00 0.05 0.33 0.51 0.15 0.00 0.25 0.66 1.06 0.82 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
Mulliken analysis of the beta density
-------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 H 1 0.42 0.01 0.06 0.15 0.15 0.03 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 H 1 0.51 0.02 0.07 0.19 0.18 0.03 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 F 9 4.06 0.96 0.00 0.05 0.31 0.50 0.18 0.00 0.16 0.42 0.69 0.60 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
Mulliken analysis of the spin density
-------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 H 1 0.13 0.00 0.02 0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 H 1 -0.05 0.00 0.00 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 F 9 0.91 0.00 0.00 0.00 0.02 0.01 -0.03 0.00 0.09 0.24 0.37 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00
Multipole analysis of the density wrt the origin
------------------------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -6.000000 -5.000000 11.000000
1 1 0 0 -0.078719 -0.142927 0.064208 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.054691 -0.048610 -0.006081 0.000000
2 2 0 0 -4.718687 -8.770649 -7.251909 11.303872
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 0.315977 -4.690583 -3.404138 8.410697
2 0 2 0 -5.164054 -2.657818 -2.506236 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -4.410992 -6.535592 -5.199218 7.323817
Parallel integral file used 11821 records with 0 large values
NWChem Extensible Many-Electron Theory Module
---------------------------------------------
======================================================
This portion of the program was automatically
generated by a Tensor Contraction Engine (TCE).
The development of this portion of the program
and TCE was supported by US Department of Energy,
Office of Science, Office of Basic Energy Science.
TCE is a product of Battelle and PNNL.
Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
======================================================
General Information
-------------------
Number of processors : 108
Wavefunction type : Unrestricted Hartree-Fock
No. of electrons : 11
Alpha electrons : 6
Beta electrons : 5
No. of orbitals : 572
Alpha orbitals : 286
Beta orbitals : 286
Alpha frozen cores : 1
Beta frozen cores : 1
Alpha frozen virtuals : 0
Beta frozen virtuals : 0
Spin multiplicity : doublet
Number of AO functions : 287
Number of AO shells : 67
Use of symmetry is : off
Symmetry adaption is : off
Schwarz screening : 0.10D-09
!! WARNING !! The number of MO is less than the number of AO
Correlation Information
-----------------------
Calculation type : Coupled-cluster singles & doubles w/ perturbation
Perturbative correction : (T)
Max iterations : 100
Residual threshold : 0.10D-04
T(0) DIIS level shift : 0.00D+00
L(0) DIIS level shift : 0.00D+00
T(1) DIIS level shift : 0.00D+00
L(1) DIIS level shift : 0.00D+00
T(R) DIIS level shift : 0.00D+00
T(I) DIIS level shift : 0.00D+00
CC-T/L Amplitude update : 5-th order DIIS
I/O scheme : Global Array Library
L-threshold : 0.10D-04
EOM-threshold : 0.10D-04
no EOMCCSD initial starts read in
TCE RESTART OPTIONS
READ_INT: F
WRITE_INT: F
READ_TA: F
WRITE_TA: F
READ_XA: F
WRITE_XA: F
READ_IN3: F
WRITE_IN3: F
Memory Information
------------------
Available GA space size is ********** doubles
Available MA space size is 524279648 doubles
Maximum block size 20 doubles
tile_dim = 20
Block Spin Irrep Size Offset Alpha
-------------------------------------------------
1 alpha a 5 doubles 0 1
2 beta a 4 doubles 5 2
3 alpha a 20 doubles 9 3
4 alpha a 20 doubles 29 4
5 alpha a 20 doubles 49 5
6 alpha a 20 doubles 69 6
7 alpha a 20 doubles 89 7
8 alpha a 20 doubles 109 8
9 alpha a 20 doubles 129 9
10 alpha a 20 doubles 149 10
11 alpha a 20 doubles 169 11
12 alpha a 20 doubles 189 12
13 alpha a 20 doubles 209 13
14 alpha a 20 doubles 229 14
15 alpha a 20 doubles 249 15
16 alpha a 20 doubles 269 16
17 beta a 18 doubles 289 17
18 beta a 19 doubles 307 18
19 beta a 19 doubles 326 19
20 beta a 18 doubles 345 20
21 beta a 19 doubles 363 21
22 beta a 19 doubles 382 22
23 beta a 19 doubles 401 23
24 beta a 18 doubles 420 24
25 beta a 19 doubles 438 25
26 beta a 19 doubles 457 26
27 beta a 19 doubles 476 27
28 beta a 18 doubles 495 28
29 beta a 19 doubles 513 29
30 beta a 19 doubles 532 30
31 beta a 19 doubles 551 31
Global array virtual files algorithm will be used
Parallel file system coherency ......... OK
Integral file = ./tmp/fh2.aoints.000
Record size in doubles = 65536 No. of integs per rec = 32766
Max. records in memory = 244 Max. records in file = 1876
No. of bits per label = 16 No. of bits per value = 64
#quartets = 2.526D+06 #integrals = 3.856D+08 #direct = 0.0% #cached =100.0%
File balance: exchanges= 315 moved= 1070 time= 0.0
Fock matrix recomputed
1-e file size = 162450
1-e file name = ./tmp/fh2.f1
Cpu & wall time / sec 3.3 3.6
tce_ao2e: fast2e=1
half-transformed integrals in memory
2-e (intermediate) file size = 13830084576
2-e (intermediate) file name = ./tmp/fh2.v2i
Cpu & wall time / sec 50.4 55.0
tce_mo2e: fast2e=1
2-e integrals stored in memory
2-e file size = 10354139766
2-e file name = ./tmp/fh2.v2
Cpu & wall time / sec 945.9 967.4
do_pt = F
do_lam_pt = F
do_cr_pt = F
do_lcr_pt = F
do_2t_pt = F
T1-number-of-tasks 29
t1 file size = 2524
t1 file name = ./tmp/fh2.t1
t1 file handle = -998
T2-number-of-boxes 435
t2 file size = 3297424
t2 file name = ./tmp/fh2.t2
t2 file handle = -995
CCSD iterations
-----------------------------------------------------------------
Iter Residuum Correlation Cpu Wall V2*C2
-----------------------------------------------------------------
Last System Error Message from Task 44:: Operation now in progress
44:Segmentation Violation error, status=: 11
(rank:44 hostname:compute-11-13.local pid:3953):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
107:Segmentation Violation error, status=: 11
(rank:107 hostname:compute-11-15.local pid:3513):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
Last System Error Message from Task 107:: No such file or directory
application called MPI_Abort(comm=0x84000001, 11) - process 44
application called MPI_Abort(comm=0x84000001, 11) - process 107
rank 107 in job 6 i11-10_50649 caused collective abort of all ranks
exit status of rank 107: killed by signal 9
rank 44 in job 6 i11-10_50649 caused collective abort of all ranks
exit status of rank 44: killed by signal 9
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