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- [mgx@cmbcluster testing]$ /shared/openmpi-1.6.1/gcc/bin/mpirun -n 24 -machinefile /home/mgx/testing/nodefile -npernode 12 /shared/nwchem-6.1.1/bin/nwchem /home/mgx/testing/nwchem.nw
- argument 1 = /home/mgx/testing/nwchem.nw
- All connections between all procs tested: SUCCESS
- 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 = node034
- program = /shared/nwchem-6.1.1/bin/nwchem
- date = Wed Aug 29 13:26:07 2012
- compiled = Tue_Aug_28_20:33:19_2012
- source = /shared/build/nwchem-6.1.1-src
- nwchem branch = 6.1.1
- input = /home/mgx/testing/nwchem.nw
- prefix = h2o.
- data base = ./h2o.db
- status = startup
- nproc = 24
- time left = -1s
- Memory information
- ------------------
- heap = 13107201 doubles = 100.0 Mbytes
- stack = 13107201 doubles = 100.0 Mbytes
- global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
- total = 52428802 doubles = 400.0 Mbytes
- verify = yes
- hardfail = no
- Directory information
- ---------------------
- 0 permanent = .
- 0 scratch = .
- NWChem Input Module
- -------------------
- Water geometry optimization in cc-pvdz basis set
- ------------------------------------------------
- Scaling coordinates for geometry "geometry" by 1.889725989
- (inverse scale = 0.529177249)
- C2V symmetry detected
- ------
- auto-z
- ------
- Geometry "geometry" -> ""
- -------------------------
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 0.14800000
- 2 H 1.0000 -0.74000000 0.00000000 -0.59200000
- 3 H 1.0000 0.74000000 0.00000000 -0.59200000
- Atomic Mass
- -----------
- O 15.994910
- H 1.007825
- Effective nuclear repulsion energy (a.u.) 8.4480348162
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 0.0000000000
- Symmetry information
- --------------------
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
- Symmetry unique atoms
- 1 2
- Z-matrix (autoz)
- --------
- Units are Angstrom for bonds and degrees for angles
- Type Name I J K L M Value
- ----------- -------- ----- ----- ----- ----- ----- ----------
- 1 Stretch 1 2 1.04652
- 2 Stretch 1 3 1.04652
- 3 Bend 2 1 3 90.00000
- XYZ format geometry
- -------------------
- 3
- geometry
- O 0.00000000 0.00000000 0.14800000
- H -0.74000000 0.00000000 -0.59200000
- H 0.74000000 0.00000000 -0.59200000
- ==============================================================================
- internuclear distances
- ------------------------------------------------------------------------------
- center one | center two | atomic units | angstroms
- ------------------------------------------------------------------------------
- 2 H | 1 O | 1.97763 | 1.04652
- 3 H | 1 O | 1.97763 | 1.04652
- ------------------------------------------------------------------------------
- number of included internuclear distances: 2
- ==============================================================================
- ==============================================================================
- internuclear angles
- ------------------------------------------------------------------------------
- center 1 | center 2 | center 3 | degrees
- ------------------------------------------------------------------------------
- 2 H | 1 O | 3 H | 90.00
- ------------------------------------------------------------------------------
- number of included internuclear angles: 1
- ==============================================================================
- library name resolved from: .nwchemrc
- library file name is: </shared/nwchem-6.1.1/data/libraries/>
- Basis "ao basis" -> "" (cartesian)
- -----
- H (Hydrogen)
- ------------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 1.30100000E+01 0.019685
- 1 S 1.96200000E+00 0.137977
- 1 S 4.44600000E-01 0.478148
- 2 S 1.22000000E-01 1.000000
- 3 P 7.27000000E-01 1.000000
- O (Oxygen)
- ----------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 1.17200000E+04 0.000710
- 1 S 1.75900000E+03 0.005470
- 1 S 4.00800000E+02 0.027837
- 1 S 1.13700000E+02 0.104800
- 1 S 3.70300000E+01 0.283062
- 1 S 1.32700000E+01 0.448719
- 1 S 5.02500000E+00 0.270952
- 1 S 1.01300000E+00 0.015458
- 2 S 1.17200000E+04 -0.000160
- 2 S 1.75900000E+03 -0.001263
- 2 S 4.00800000E+02 -0.006267
- 2 S 1.13700000E+02 -0.025716
- 2 S 3.70300000E+01 -0.070924
- 2 S 1.32700000E+01 -0.165411
- 2 S 5.02500000E+00 -0.116955
- 2 S 1.01300000E+00 0.557368
- 3 S 3.02300000E-01 1.000000
- 4 P 1.77000000E+01 0.043018
- 4 P 3.85400000E+00 0.228913
- 4 P 1.04600000E+00 0.508728
- 5 P 2.75300000E-01 1.000000
- 6 D 1.18500000E+00 1.000000
- Summary of "ao basis" -> "" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H cc-pvdz 3 5 2s1p
- O cc-pvdz 6 15 3s2p1d
- Deleted DRIVER restart files
- NWChem Geometry Optimization
- ----------------------------
- Water geometry optimization in cc-pvdz basis set
- maximum gradient threshold (gmax) = 0.000450
- rms gradient threshold (grms) = 0.000300
- maximum cartesian step threshold (xmax) = 0.001800
- rms cartesian step threshold (xrms) = 0.001200
- fixed trust radius (trust) = 0.300000
- maximum step size to saddle (sadstp) = 0.100000
- energy precision (eprec) = 1.0D-07
- maximum number of steps (nptopt) = 20
- initial hessian option (inhess) = 0
- line search option (linopt) = 1
- hessian update option (modupd) = 1
- saddle point option (modsad) = 0
- initial eigen-mode to follow (moddir) = 0
- initial variable to follow (vardir) = 0
- follow first negative mode (firstneg) = T
- apply conjugacy (opcg) = F
- source of zmatrix = autoz
- -------------------
- Energy Minimization
- -------------------
- Names of Z-matrix variables
- 1 2 3
- Variables with the same non-blank name are constrained to be equal
- Using diagonal initial Hessian
- Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
- --------
- Step 0
- --------
- Geometry "geometry" -> "geometry"
- ---------------------------------
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 0.14800000
- 2 H 1.0000 -0.74000000 0.00000000 -0.59200000
- 3 H 1.0000 0.74000000 0.00000000 -0.59200000
- Atomic Mass
- -----------
- O 15.994910
- H 1.007825
- Effective nuclear repulsion energy (a.u.) 8.4480348162
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 0.0000000000
- Symmetry information
- --------------------
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
- Symmetry unique atoms
- 1 2
- NWChem SCF Module
- -----------------
- Water geometry optimization in cc-pvdz basis set
- ao basis = "ao basis"
- functions = 25
- atoms = 3
- closed shells = 5
- open shells = 0
- charge = 0.00
- wavefunction = RHF
- input vectors = atomic
- output vectors = ./h2o.movecs
- use symmetry = T
- symmetry adapt = T
- 12:Segmentation Violation error, status=: 11
- (rank:12 hostname:node033 pid:5363):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
- Last System Error Message from Task 12:: No such file or directory
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