You are getting a different error.
Unfortunately, I don't have access to the source code to say what the error is. The HPL.dat file I posted was a suggested sample based on my reading of internet documentation. It could be that documentation is out-of-date or perhaps newer or perhaps just wrong. Check the README and/or sample HPL.dat files that came with you HPL and go through them line-by-line vis-a-vis your own.
Hi everyone,
I'm working on one HP-Unix application which we have to port completely onto Windows xp. Before that I have to compare performance of two different machines. My HP-Unix is running on HP-C8000 workstation and windows XP machine is intel Xeon. Now the problem is to evaluate the... (0 Replies)
Registration is required. In this white paper learn the fundamentals of how to design and select the proper components for a successful MySQL Cluster evaluation. Explore hardware, networking and software requirements. Work through basic functional testing and evaluation best practices.
More... (0 Replies)
Hi guys,
I am having some issues tuning the HPL.dat file for the Linpack benchmark test across 2 nodes. I am very new to this with minimal Linux experience, however i am trying my luck.
The specs for the two nodes are:
3GHZ QX6850 CORE 2 EXTREME (QUAD CORE)
4GB RAM
I have been typing these... (1 Reply)
Good morning,
for the impatient: I have a new backup-server and need to monitor, what the machine can do, what's the best way of finding that out?
I will tell the story right from the beginning, so you have a clue about what's going on:
I have a setup of three machines:
A new... (6 Replies)
Where i get a open source benchmark program using pthread library for benchmarking our multicore system for the first stage.I need the source code too for that application ,because in later stage we need to develop our application so that i need to study pthread more.
please anybody guide me . (0 Replies)
Is/Are there an/some application/applications , package/packages for benchmarking or system performance measuring which are there for almost all Linux releases and distributions? (2 Replies)
Hello experts -
I am planning to install a Sun cluster 4.0 zone cluster fail-over. few basic doubts.
(1) Where should i install the cluster s/w binaries ?. ( global zone or the container zone where i am planning to install the zone fail-over)
(2) Or should i perform the installation on... (0 Replies)
Discussion started by: NVA
0 Replies
LEARN ABOUT OPENDARWIN
geom
geom(1)geom(1)NAME
geom - analyzes a molecular geometry input in Cartesian coordinates.
DESCRIPTION
The program geom reads a set of Cartesian coordinates and determines from them the bond distances (Bohr and angstrom), bond angles, tor-
sional angles, out-of-plane angles (optional), moments of inertia, and rotational constants.
FILES REQUIRED
input.dat - Input file
and one of the following:
geom.dat - geometry file
file11.dat - PSI-format geometry/gradient file
FILES GENERATED
geom.out - file containing the analysis
INPUT OPTIONS
The geom program has the following options:
-h Print help information (these options).
-aces [filename]
Read the input in an ACES output format, with each line consisting of atomic symbol, atomic number, and Cartesian coordinates (in
Bohr). The optional argument is the name of the geometry input file, which defaults to geom.dat.
-qchem [filename]
Read the input in an QCHEM output format, with each line consisting of the atom number, the atomic symbol, and Cartesian coordinates
(in Angstroms). The optional argument is the name of the geometry input file, which defaults to geom.dat.
-xyz [filename]
Read the input in an XYZ output format. The first line contains the number of atoms and the second line is a comment line. Subse-
quent lines each contain the atomic symbol and Cartesian X Y and Z coordinates (in Angstroms). The optional argument is the name of
the geometry input file, which defaults to geom.dat.
-oop Print out-of-plane angles, where the angle a-b-c-d is defined as the angle formed by the vector a-d and the plane defined by atoms
b, c, and d.
DO_OOP = boolean
Same as command-line switch -oop described above.
ISOTOPES = matrix of reals/strings
Used to specify masses to be used in the calculation of the center of mass and rotational constants. One array is provided for each
isotopomer to be calculated. The arrays can mix floating point numbers with strings which designate isotopes. If this array is not
given and file11.dat is present, then the masses will be obtained by converting the atomic numbers in file11. If masses are not
given by ISOTOPES or by file11, then no mass-related quantities will be calculated.
-g [filename]
Read Cartesian coordinates from a file other than file11.dat. If a filename is not given, the default is geom.dat. The alternative
file is assumed to be in a format similar to that of PSI's geom.dat. Since such files do not contain atomic numbers, the moments of
inertia and rotational constants are not calculated if this option is used.
READ_GEOM = boolean
This option in input.dat tells geom to read the geometry from geom.dat in the PSI geom.dat format.
-a Print parameters for all pair distances.
PRINT_ALL_DIST = boolean
Same as -a flag described above.
-d distance
Only print parameters involving pairs of atoms which are less than distance bohr apart (default value is 4.0 bohr).
PRINT_DISTANCE = value
Same as -d flag described above.
-angstrom
The input coordinates are in angstroms, not bohr.
ANGSTROM = boolean
If TRUE, the input coordinates are in angstroms instead of bohr. The default is FALSE.
The following example is for calculating the geometrical information for water with several different isotopes. The geometry is
read from geom.dat rather than from file11.dat.
geom: (
read_geom = true
isotopes = (
(O H H)
(O D D)
(O18 1.007825 1.007825)
) )
5 June, 1998 geom(1)