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Overview of ANSYS Products
==========================
[SVS FEM](http://www.svsfem.cz/)** as **[ANSYS
Channel partner](http://www.ansys.com/)** for Czech
Republic provided all ANSYS licenses for ANSELM cluster and supports of
all ANSYS Products (Multiphysics, Mechanical, MAPDL, CFX, Fluent,
Maxwell, LS-DYNA...) to IT staff and ANSYS users. If you are challenging
to problem of ANSYS functionality contact
please [hotline@svsfem.cz](mailto:hotline@svsfem.cz?subject=Ostrava%20-%20ANSELM)
Anselm provides as commercial as academic variants. Academic variants
are distinguished by "**Academic...**" word in the name of  license or
by two letter preposition "**aa_**" in the license feature name. Change
of license is realized on command line respectively directly in user's
pbs file (see individual products). [
More about
licensing
here](ansys/licensing.html)
To load the latest version of any ANSYS product (Mechanical, Fluent,
CFX, MAPDL,...) load the module:
$ module load ansys
ANSYS supports interactive regime, but due to assumed solution of
extremely difficult tasks it is not recommended.
If user needs to work in interactive regime we recommend to configure
the RSM service on the client machine which allows to forward the
solution to the Anselm directly from the client's Workbench project
(see ANSYS RSM service).
ANSYS CFX
ANSYS CFX
=========
[ANSYS
CFX](http://www.ansys.com/Products/Simulation+Technology/Fluid+Dynamics/Fluid+Dynamics+Products/ANSYS+CFX)
software is a high-performance, general purpose fluid dynamics program
that has been applied to solve wide-ranging fluid flow problems for over
20 years. At the heart of ANSYS CFX is its advanced solver technology,
the key to achieving reliable and accurate solutions quickly and
robustly. The modern, highly parallelized solver is the foundation for
an abundant choice of physical models to capture virtually any type of
phenomena related to fluid flow. The solver and its many physical models
are wrapped in a modern, intuitive, and flexible GUI and user
environment, with extensive capabilities for customization and
automation using session files, scripting and a powerful expression
language.
[ANSYS CFX](http://www.ansys.com/Products/Simulation+Technology/Fluid+Dynamics/Fluid+Dynamics+Products/ANSYS+CFX)
software is a high-performance, general purpose fluid dynamics program that has been applied to solve wide-ranging fluid flow problems for over 20 years. At the heart of ANSYS CFX is its advanced solver technology, the key to achieving reliable and accurate solutions quickly and robustly. The modern, highly parallelized solver is the foundation for an abundant choice of physical models to capture virtually any type of phenomena related to fluid flow. The solver and its many physical models are wrapped in a modern, intuitive, and flexible GUI and user environment, with extensive capabilities for customization and automation using session files, scripting and a powerful expression language.
To run ANSYS CFX in batch mode you can utilize/modify the default
cfx.pbs script and execute it via the qsub command.
To run ANSYS CFX in batch mode you can utilize/modify the default cfx.pbs script and execute it via the qsub command.
`
```bash
#!/bin/bash
#PBS -l nodes=2:ppn=16
#PBS -q qprod
......@@ -59,29 +47,11 @@ echo Machines: $hl
#-dev input.def includes the input of CFX analysis in DEF format
#-P the name of prefered license feature (aa_r=ANSYS Academic Research, ane3fl=Multiphysics(commercial))
/ansys_inc/v145/CFX/bin/cfx5solve -def input.def -size 4 -size-ni 4x -part-large -start-method "Platform MPI Distributed Parallel" -par-dist $hl -P aa_r
`
```
Header of the pbs file (above) is common and description can be find
on [this
site](../../resource-allocation-and-job-execution/job-submission-and-execution.html).
SVS FEM recommends to utilize sources by keywords: nodes, ppn. These
keywords allows to address directly the number of nodes (computers) and
cores (ppn) which will be utilized in the job. Also the rest of code
assumes such structure of allocated resources.
Header of the pbs file (above) is common and description can be find on [this site](../../resource-allocation-and-job-execution/job-submission-and-execution.html). SVS FEM recommends to utilize sources by keywords: nodes, ppn. These keywords allows to address directly the number of nodes (computers) and cores (ppn) which will be utilized in the job. Also the rest of code assumes such structure of allocated resources.
Working directory has to be created before sending pbs job into the
queue. Input file should be in working directory or full path to input
file has to be specified. >Input file has to be defined by common
CFX def file which is attached to the cfx solver via parameter
-def
License** should be selected by parameter -P (Big letter **P**).
Licensed products are the following: aa_r
(ANSYS **Academic Research), ane3fl (ANSYS
Multiphysics)-**Commercial.
[ More
about licensing
here](licensing.html)
 
Working directory has to be created before sending pbs job into the queue. Input file should be in working directory or full path to input file has to be specified. >Input file has to be defined by common CFX def file which is attached to the cfx solver via parameter -def
**License** should be selected by parameter -P (Big letter **P**). Licensed products are the following: aa_r (ANSYS **Academic** Research), ane3fl (ANSYS Multiphysics)-**Commercial**.
[More about licensing here](licensing.html)
\ No newline at end of file
ANSYS Fluent
ANSYS Fluent
============
[ANSYS
Fluent](http://www.ansys.com/Products/Simulation+Technology/Fluid+Dynamics/Fluid+Dynamics+Products/ANSYS+Fluent)
software contains the broad physical modeling capabilities needed to
model flow, turbulence, heat transfer, and reactions for industrial
applications ranging from air flow over an aircraft wing to combustion
in a furnace, from bubble columns to oil platforms, from blood flow to
semiconductor manufacturing, and from clean room design to wastewater
treatment plants. Special models that give the software the ability to
model in-cylinder combustion, aeroacoustics, turbomachinery, and
multiphase systems have served to broaden its reach.
[ANSYS Fluent](http://www.ansys.com/Products/Simulation+Technology/Fluid+Dynamics/Fluid+Dynamics+Products/ANSYS+Fluent)
software contains the broad physical modeling capabilities needed to model flow, turbulence, heat transfer, and reactions for industrial applications ranging from air flow over an aircraft wing to combustion in a furnace, from bubble columns to oil platforms, from blood flow to semiconductor manufacturing, and from clean room design to wastewater treatment plants. Special models that give the software the ability to model in-cylinder combustion, aeroacoustics, turbomachinery, and multiphase systems have served to broaden its reach.
1. Common way to run Fluent over pbs file
------------------------------------------------------
To run ANSYS Fluent in batch mode you can utilize/modify the default fluent.pbs script and execute it via the qsub command.
To run ANSYS Fluent in batch mode you can utilize/modify the
default fluent.pbs script and execute it via the qsub command.
`
```bash
#!/bin/bash
#PBS -S /bin/bash
#PBS -l nodes=2:ppn=16
......@@ -47,27 +37,15 @@ module load ansys
NCORES=`wc -l $PBS_NODEFILE |awk '{print $1}'`
/ansys_inc/v145/fluent/bin/fluent 3d -t$NCORES -cnf=$PBS_NODEFILE -g -i fluent.jou
`
Header of the pbs file (above) is common and description can be find
on [this
site](../../resource-allocation-and-job-execution/job-submission-and-execution.html).
[SVS FEM](http://www.svsfem.cz) recommends to utilize
sources by keywords: nodes, ppn. These keywords allows to address
directly the number of nodes (computers) and cores (ppn) which will be
utilized in the job. Also the rest of code assumes such structure of
allocated resources.
Working directory has to be created before sending pbs job into the
queue. Input file should be in working directory or full path to input
file has to be specified. Input file has to be defined by common Fluent
journal file which is attached to the Fluent solver via parameter -i
fluent.jou
Journal file with definition of the input geometry and boundary
conditions and defined process of solution has e.g. the following
structure:
```
Header of the pbs file (above) is common and description can be find on [this site](../../resource-allocation-and-job-execution/job-submission-and-execution.html). [SVS FEM](http://www.svsfem.cz) recommends to utilize sources by keywords: nodes, ppn. These keywords allows to address directly the number of nodes (computers) and cores (ppn) which will be utilized in the job. Also the rest of code assumes such structure of allocated resources.
Working directory has to be created before sending pbs job into the queue. Input file should be in working directory or full path to input file has to be specified. Input file has to be defined by common Fluent journal file which is attached to the Fluent solver via parameter -i fluent.jou
Journal file with definition of the input geometry and boundary conditions and defined process of solution has e.g. the following structure:
```bash
/file/read-case aircraft_2m.cas.gz
/solve/init
init
......@@ -75,77 +53,47 @@ structure:
10
/file/write-case-dat aircraft_2m-solution
/exit yes
```
The appropriate dimension of the problem has to be set by
parameter (2d/3d). 
The appropriate dimension of the problem has to be set by parameter (2d/3d).
2. Fast way to run Fluent from command line
--------------------------------------------------------
`
```bash
fluent solver_version [FLUENT_options] -i journal_file -pbs
`
This syntax will start the ANSYS FLUENT job under PBS Professional using
the qsub command in a batch manner. When
resources are available, PBS Professional will start the job and return
a job ID, usually in the form of
*job_ID.hostname*. This job ID can then be used
to query, control, or stop the job using standard PBS Professional
commands, such as qstat or
qdel. The job will be run out of the current
working directory, and all output will be written to the file
fluent.o> 
*job_ID*.       
```
This syntax will start the ANSYS FLUENT job under PBS Professional using the qsub command in a batch manner. When resources are available, PBS Professional will start the job and return a job ID, usually in the form of *job_ID.hostname*. This job ID can then be used to query, control, or stop the job using standard PBS Professional commands, such as qstat or qdel. The job will be run out of the current working directory, and all output will be written to the file fluent.o *job_ID*.
3. Running Fluent via user's config file
----------------------------------------
The sample script uses a configuration file called pbs_fluent.conf  if no command line arguments are present. This configuration file should be present in the directory from which the jobs are submitted (which is also the directory in which the jobs are executed). The following is an example of what the content of pbs_fluent.conf can be:
The sample script uses a configuration file called
pbs_fluent.conf  if no command line arguments
are present. This configuration file should be present in the directory
from which the jobs are submitted (which is also the directory in which
the jobs are executed). The following is an example of what the content
of pbs_fluent.conf can be:
`
```bash
input="example_small.flin"
case="Small-1.65m.cas"
fluent_args="3d -pmyrinet"
outfile="fluent_test.out"
mpp="true"
`
```
The following is an explanation of the parameters:
input is the name of the input
file.
input is the name of the input file.
case is the name of the
.cas file that the input file will utilize.
case is the name of the .cas file that the input file will utilize.
fluent_args are extra ANSYS FLUENT
arguments. As shown in the previous example, you can specify the
interconnect by using the -p interconnect
command. The available interconnects include
ethernet (the default),
myrinet, class="monospace">
infiniband, vendor,
altix>, and
crayx. The MPI is selected automatically, based
on the specified interconnect.
fluent_args are extra ANSYS FLUENT arguments. As shown in the previous example, you can specify the interconnect by using the -p interconnect command. The available interconnects include ethernet (the default), myrinet, infiniband, vendor,
altix, and crayx. The MPI is selected automatically, based on the specified interconnect.
outfile is the name of the file to which
the standard output will be sent.
outfile is the name of the file to which the standard output will be sent.
mpp="true" will tell the job script to
execute the job across multiple processors.               
mpp="true" will tell the job script to execute the job across multiple processors.
To run ANSYS Fluent in batch mode with user's config file you can
utilize/modify the following script and execute it via the qsub
command.
To run ANSYS Fluent in batch mode with user's config file you can utilize/modify the following script and execute it via the qsub command.
`
```bash
#!/bin/sh
#PBS -l nodes=2:ppn=4
#PBS -1 qprod
......@@ -153,7 +101,7 @@ command.
#PBS -A XX-YY-ZZ
cd $PBS_O_WORKDIR
#We assume that if they didn’t specify arguments then they should use the
#config file if [ "xx${input}${case}${mpp}${fluent_args}zz" = "xxzz" ]; then
if [ -f pbs_fluent.conf ]; then
......@@ -163,7 +111,7 @@ command.
printf "and no configuration file found. Exiting n"
fi
fi
#Augment the ANSYS FLUENT command line arguments case "$mpp" in
true)
......@@ -189,25 +137,20 @@ command.
Case: $case
Output: $outfile
Fluent arguments: $fluent_args"
#run the solver
/ansys_inc/v145/fluent/bin/fluent $fluent_args > $outfile
`
```
It runs the jobs out of the directory from which they are
submitted (PBS_O_WORKDIR).
It runs the jobs out of the directory from which they are submitted (PBS_O_WORKDIR).
4. Running Fluent in parralel
-----------------------------
Fluent could be run in parallel only under Academic Research license. To do so this ANSYS Academic Research license must be placed before ANSYS CFD license in user preferences. To make this change anslic_admin utility should be run
Fluent could be run in parallel only under Academic Research license. To
do so this ANSYS Academic Research license must be placed before ANSYS
CFD license in user preferences. To make this change anslic_admin
utility should be run
`
```bash
/ansys_inc/shared_les/licensing/lic_admin/anslic_admin
`
```
ANSLIC_ADMIN Utility will be run
......@@ -217,12 +160,6 @@ ANSLIC_ADMIN Utility will be run
![](Fluent_Licence_3.jpg)
 
ANSYS Academic Research license should be moved up to the top of the
list.
 
![](Fluent_Licence_4.jpg)
ANSYS Academic Research license should be moved up to the top of the list.
![](Fluent_Licence_4.jpg)
\ No newline at end of file
ANSYS LS-DYNA
ANSYS LS-DYNA
=============
[ANSYS
LS-DYNA](http://www.ansys.com/Products/Simulation+Technology/Structural+Mechanics/Explicit+Dynamics/ANSYS+LS-DYNA)
software provides convenient and easy-to-use access to the
technology-rich, time-tested explicit solver without the need to contend
with the complex input requirements of this sophisticated program.
Introduced in 1996, ANSYS LS-DYNA capabilities have helped customers in
numerous industries to resolve highly intricate design
issues. >ANSYS Mechanical users have been able take advantage of
complex explicit solutions for a long time utilizing the traditional
ANSYS Parametric Design Language (APDL) environment. >These
explicit capabilities are available to ANSYS Workbench users as well.
The Workbench platform is a powerful, comprehensive, easy-to-use
environment for engineering simulation. CAD import from all sources,
geometry cleanup, automatic meshing, solution, parametric optimization,
result visualization and comprehensive report generation are all
available within a single fully interactive modern  graphical user
environment.
To run ANSYS LS-DYNA in batch mode you can utilize/modify the
default ansysdyna.pbs script and execute it via the qsub command.
`
**[ANSYSLS-DYNA](http://www.ansys.com/Products/Simulation+Technology/Structural+Mechanics/Explicit+Dynamics/ANSYS+LS-DYNA)** software provides convenient and easy-to-use access to the technology-rich, time-tested explicit solver without the need to contend with the complex input requirements of this sophisticated program. Introduced in 1996, ANSYS LS-DYNA capabilities have helped customers in numerous industries to resolve highly intricate design issues. ANSYS Mechanical users have been able take advantage of complex explicit solutions for a long time utilizing the traditional ANSYS Parametric Design Language (APDL) environment. These explicit capabilities are available to ANSYS Workbench users as well. The Workbench platform is a powerful, comprehensive, easy-to-use environment for engineering simulation. CAD import from all sources, geometry cleanup, automatic meshing, solution, parametric optimization, result visualization and comprehensive report generation are all available within a single fully interactive modern  graphical user environment.
To run ANSYS LS-DYNA in batch mode you can utilize/modify the default ansysdyna.pbs script and execute it via the qsub command.
```bash
#!/bin/bash
#PBS -l nodes=2:ppn=16
#PBS -q qprod
......@@ -66,21 +49,11 @@ done
echo Machines: $hl
/ansys_inc/v145/ansys/bin/ansys145 -dis -lsdynampp i=input.k -machines $hl
`
Header of the pbs file (above) is common and description can be
find on [this
site](../../resource-allocation-and-job-execution/job-submission-and-execution.html)>.
[SVS FEM](http://www.svsfem.cz) recommends to utilize
sources by keywords: nodes, ppn. These keywords allows to address
directly the number of nodes (computers) and cores (ppn) which will be
utilized in the job. Also the rest of code assumes such structure of
allocated resources.
Working directory has to be created before sending pbs job into the
queue. Input file should be in working directory or full path to input
file has to be specified. Input file has to be defined by common LS-DYNA
.**k** file which is attached to the ansys solver via parameter i=
```
Header of the pbs file (above) is common and description can be find on [this site](../../resource-allocation-and-job-execution/job-submission-and-execution.html). [SVS FEM](http://www.svsfem.cz) recommends to utilize sources by keywords: nodes, ppn. These keywords allows to address directly the number of nodes (computers) and cores (ppn) which will be utilized in the job. Also the rest of code assumes such structure of allocated resources.
Working directory has to be created before sending pbs job into the queue. Input file should be in working directory or full path to input file has to be specified. Input file has to be defined by common LS-DYNA .**k** file which is attached to the ansys solver via parameter i=
 
ANSYS MAPDL
ANSYS MAPDL
===========
**[ANSYS
Multiphysics](http://www.ansys.com/Products/Simulation+Technology/Structural+Mechanics/ANSYS+Multiphysics)**
software offers a comprehensive product solution for both multiphysics
and single-physics analysis. The product includes structural, thermal,
fluid and both high- and low-frequency electromagnetic analysis. The
product also contains solutions for both direct and sequentially coupled
physics problems including direct coupled-field elements and the ANSYS
multi-field solver.
**[ANSYS Multiphysics](http://www.ansys.com/Products/Simulation+Technology/Structural+Mechanics/ANSYS+Multiphysics)**
software offers a comprehensive product solution for both multiphysics and single-physics analysis. The product includes structural, thermal, fluid and both high- and low-frequency electromagnetic analysis. The product also contains solutions for both direct and sequentially coupled physics problems including direct coupled-field elements and the ANSYS multi-field solver.
To run ANSYS MAPDL in batch mode you can utilize/modify the
default mapdl.pbs script and execute it via the qsub command.
To run ANSYS MAPDL in batch mode you can utilize/modify the default mapdl.pbs script and execute it via the qsub command.
`
```bash
#!/bin/bash
#PBS -l nodes=2:ppn=16
#PBS -q qprod
......@@ -52,30 +45,15 @@ done
echo Machines: $hl
#-i input.dat includes the input of analysis in APDL format
#-o file.out is output file from ansys where all text outputs will be redirected
#-o file.out is output file from ansys where all text outputs will be redirected
#-p the name of license feature (aa_r=ANSYS Academic Research, ane3fl=Multiphysics(commercial), aa_r_dy=Academic AUTODYN)
/ansys_inc/v145/ansys/bin/ansys145 -b -dis -p aa_r -i input.dat -o file.out -machines $hl -dir $WORK_DIR
`
```
Header of the pbs file (above) is common and description can be find on
[this
site](../../resource-allocation-and-job-execution/job-submission-and-execution.html).
[SVS FEM](http://www.svsfem.cz) recommends to utilize
sources by keywords: nodes, ppn. These keywords allows to address
directly the number of nodes (computers) and cores (ppn) which will be
utilized in the job. Also the rest of code assumes such structure of
allocated resources.
Header of the pbs file (above) is common and description can be find on [this site](../../resource-allocation-and-job-execution/job-submission-and-execution.html). [SVS FEM](http://www.svsfem.cz) recommends to utilize sources by keywords: nodes, ppn. These keywords allows to address directly the number of nodes (computers) and cores (ppn) which will be utilized in the job. Also the rest of code assumes such structure of allocated resources.
Working directory has to be created before sending pbs job into the
queue. Input file should be in working directory or full path to input
file has to be specified. Input file has to be defined by common APDL
file which is attached to the ansys solver via parameter -i
Working directory has to be created before sending pbs job into the queue. Input file should be in working directory or full path to input file has to be specified. Input file has to be defined by common APDL file which is attached to the ansys solver via parameter -i
License** should be selected by parameter -p. Licensed products are
the following: aa_r (ANSYS **Academic Research), ane3fl (ANSYS
Multiphysics)-**Commercial**, aa_r_dy (ANSYS **Academic
AUTODYN)>
[ More
about licensing
here](licensing.html)
**License** should be selected by parameter -p. Licensed products are the following: aa_r (ANSYS **Academic** Research), ane3fl (ANSYS Multiphysics)-**Commercial**, aa_r_dy (ANSYS **Academic** AUTODYN)
[More about licensing here](licensing.html)
Overview of ANSYS Products
==========================
**[SVS FEM](http://www.svsfem.cz/)** as **[ANSYS Channel partner](http://www.ansys.com/)** for Czech Republic provided all ANSYS licenses for ANSELM cluster and supports of all ANSYS Products (Multiphysics, Mechanical, MAPDL, CFX, Fluent, Maxwell, LS-DYNA...) to IT staff and ANSYS users. If you are challenging to problem of ANSYS functionality contact please [hotline@svsfem.cz](mailto:hotline@svsfem.cz?subject=Ostrava%20-%20ANSELM)
Anselm provides as commercial as academic variants. Academic variants are distinguished by "**Academic...**" word in the name of  license or by two letter preposition "**aa_**" in the license feature name. Change of license is realized on command line respectively directly in user's pbs file (see individual products). [ More about licensing here](ansys/licensing.html)
To load the latest version of any ANSYS product (Mechanical, Fluent, CFX, MAPDL,...) load the module:
```bash
$ module load ansys
```
ANSYS supports interactive regime, but due to assumed solution of extremely difficult tasks it is not recommended.
If user needs to work in interactive regime we recommend to configure the RSM service on the client machine which allows to forward the solution to the Anselm directly from the client's Workbench project (see ANSYS RSM service).
LS-DYNA
LS-DYNA
=======
[LS-DYNA](http://www.lstc.com/) is a multi-purpose,
explicit and implicit finite element program used to analyze the
nonlinear dynamic response of structures. Its fully automated contact
analysis capability, a wide range of constitutive models to simulate a
whole range of engineering materials (steels, composites, foams,
concrete, etc.), error-checking features and the high scalability have
enabled users worldwide to solve successfully many complex
problems. >Additionally LS-DYNA is extensively used to simulate
impacts on structures from drop tests, underwater shock, explosions or
high-velocity impacts. Explosive forming, process engineering, accident
reconstruction, vehicle dynamics, thermal brake disc analysis or nuclear
safety are further areas in the broad range of possible applications. In
leading-edge research LS-DYNA is used to investigate the behaviour of
materials like composites, ceramics, concrete, or wood. Moreover, it is
used in biomechanics, human modelling, molecular structures, casting,
forging, or virtual testing.
[LS-DYNA](http://www.lstc.com/) is a multi-purpose, explicit and implicit finite element program used to analyze the nonlinear dynamic response of structures. Its fully automated contact analysis capability, a wide range of constitutive models to simulate a whole range of engineering materials (steels, composites, foams, concrete, etc.), error-checking features and the high scalability have enabled users worldwide to solve successfully many complex problems. Additionally LS-DYNA is extensively used to simulate impacts on structures from drop tests, underwater shock, explosions or high-velocity impacts. Explosive forming, process engineering, accident reconstruction, vehicle dynamics, thermal brake disc analysis or nuclear safety are further areas in the broad range of possible applications. In leading-edge research LS-DYNA is used to investigate the behaviour of materials like composites, ceramics, concrete, or wood. Moreover, it is used in biomechanics, human modelling, molecular structures, casting, forging, or virtual testing.
Anselm provides **1 commercial license of LS-DYNA without HPC**
support now. 
Anselm provides **1 commercial license of LS-DYNA without HPC** support now.
To run LS-DYNA in batch mode you can utilize/modify the
default lsdyna.pbs script and execute it via the qsub
command.
To run LS-DYNA in batch mode you can utilize/modify the default lsdyna.pbs script and execute it via the qsub command.
`
```bash
#!/bin/bash
#PBS -l nodes=1:ppn=16
#PBS -q qprod
......@@ -47,19 +29,8 @@ echo Directory is `pwd`
module load lsdyna
/apps/engineering/lsdyna/lsdyna700s i=input.k
`
```
Header of the pbs file (above) is common and description can be find
on [this
site](../../resource-allocation-and-job-execution/job-submission-and-execution.html).
[SVS FEM](http://www.svsfem.cz) recommends to utilize
sources by keywords: nodes, ppn. These keywords allows to address
directly the number of nodes (computers) and cores (ppn) which will be
utilized in the job. Also the rest of code assumes such structure of
allocated resources.
Working directory has to be created before sending pbs job into the
queue. Input file should be in working directory or full path to input
file has to be specified. Input file has to be defined by common LS-DYNA
.k** file which is attached to the LS-DYNA solver via parameter i=
Header of the pbs file (above) is common and description can be find on [this site](../../resource-allocation-and-job-execution/job-submission-and-execution.html). [SVS FEM](http://www.svsfem.cz) recommends to utilize sources by keywords: nodes, ppn. These keywords allows to address directly the number of nodes (computers) and cores (ppn) which will be utilized in the job. Also the rest of code assumes such structure of allocated resources.
Working directory has to be created before sending pbs job into the queue. Input file should be in working directory or full path to input file has to be specified. Input file has to be defined by common LS-DYNA **.k** file which is attached to the LS-DYNA solver via parameter i=
\ No newline at end of file
Molpro
Molpro
======
Molpro is a complete system of ab initio programs for molecular
electronic structure calculations.
Molpro is a complete system of ab initio programs for molecular electronic structure calculations.
About Molpro
------------
Molpro is a software package used for accurate ab-initio quantum
chemistry calculations. More information can be found at the [official
webpage](http://www.molpro.net/).
Molpro is a software package used for accurate ab-initio quantum chemistry calculations. More information can be found at the [official webpage](http://www.molpro.net/).
License
-------
Molpro software package is available only to users that have a valid license. Please contact support to enable access to Molpro if you have a valid license appropriate for running on our cluster (eg. academic research group licence, parallel execution).
Molpro software package is available only to users that have a valid
license. Please contact support to enable access to Molpro if you have a
valid license appropriate for running on our cluster (eg. >academic
research group licence, parallel execution).
To run Molpro, you need to have a valid license token present in
" $HOME/.molpro/token". You can
download the token from [Molpro
website](https://www.molpro.net/licensee/?portal=licensee).
To run Molpro, you need to have a valid license token present in " $HOME/.molpro/token". You can download the token from [Molpro website](https://www.molpro.net/licensee/?portal=licensee).
Installed version
-----------------
Currently on Anselm is installed version 2010.1, patch level 45, parallel version compiled with Intel compilers and Intel MPI.
Currently on Anselm is installed version 2010.1, patch level 45,
parallel version compiled with Intel compilers and Intel MPI.
Compilation parameters are default :
|Parameter|Value|
------------------------------------------- |---|---|-------------------
|max number of atoms|200|
|max number of valence orbitals|300|
|max number of basis functions|4095|
|max number of states per symmmetry|20|
|max number of state symmetries|16|
|max number of records|200|
|max number of primitives|maxbfn x [2]|
Compilation parameters are default:
 
|Parameter|Value|
|---|---|
|max number of atoms|200|
|max number of valence orbitals|300|
|max number of basis functions|4095|
|max number of states per symmmetry|20|
|max number of state symmetries|16|
|max number of records|200|
|max number of primitives|maxbfn x [2]|
Running
-------
------
Molpro is compiled for parallel execution using MPI and OpenMP. By default, Molpro reads the number of allocated nodes from PBS and launches a data server on one node. On the remaining allocated nodes, compute processes are launched, one process per node, each with 16 threads. You can modify this behavior by using -n, -t and helper-server options. Please refer to the [Molpro documentation](http://www.molpro.net/info/2010.1/doc/manual/node9.html) for more details.
>The OpenMP parallelization in Molpro is limited and has been observed to produce limited scaling. We therefore recommend to use MPI parallelization only. This can be achieved by passing option mpiprocs=16:ompthreads=1 to PBS.
Molpro is compiled for parallel execution using MPI and OpenMP. By
default, Molpro reads the number of allocated nodes from PBS and
launches a data server on one node. On the remaining allocated nodes,
compute processes are launched, one process per node, each with 16
threads. You can modify this behavior by using -n, -t and helper-server
options. Please refer to the [Molpro
documentation](http://www.molpro.net/info/2010.1/doc/manual/node9.html)
for more details.