6. ISV application

Under the license agreement, users who can use the ISV application are limited.
Users other than "1. Student/Staff ID" who belong to Tokyo Tech can only use the following ISV applications.

• Gaussian/Gauss View
• AMBER(Only users affiliated with academic institutions)
• Intel Compiler
• PGI Compiler
• Arm Forge

The list of installed ISV applications is as follows.

Software name	Description
ANSYS	Finite element software
Fluent	Finite volume software
ABAQUS	Finite element software
ABACUS CAE	Finite element software
Marc & Mentant / Dytran	Finite element software
Nastran	Finite element software
Patran	Finite element software Pre-Post tool
Gaussian	Computational chemistry Software
GaussView	Computational chemistry Software Pre-Post tool
AMBER	Computational chemistry Software
Materials Studio	Computational chemistry Software
Discovery Studio	Computational chemistry Software
Mathematica	Mathematical symbolic computation program
Maple	Mathematica l symbolic computation program
AVS/Express	Visualization software
AVS/Express PCE	Visualization software
LS-DYNA	Finite element software
LS-PrePost	Finite element software Pre-Post tool
COMSOL	Finite element software
Schrodinger	Computational chemistry Software
MATLAB	Mathematical software
Arm Forge	Debugger
Intel Compiler	Compiler
PGI Compiler	Compiler

6.1. ANSYS

You could run interactive use like in these examples.

GUI

$ module load ansys
$ launcher

CLI

$ module load ansys
$ mapdl

The following command could be used instead of the mapdl command.

When ANSYS 18.2 is loaded. The name of the command is different among the versions.
$ ansys182

Type exit to exit.

You could also specify the input file to run it with batch mode.

Example 1:
$ mapdl [options] < inputfile > outputfile
Example 2:
$ mapdl [options] -i inputfile -o outputfile

You could submit a batch job like in this example.

#### in case, sample.sh
$ qsub sample.sh

The following is a sample job script for MPI

#!/bin/bash
#$ -cwd
#$ -V
#$ -l f_node=2
#$ -l h_rt=0:10:0

. /etc/profile.d/modules.sh
module load ansys

mapdl -b -dis -np 56 < inputfile > outputfile

A sample script for GPU

#!/bin/bash
#$ -cwd
#$ -V
#$ -l f_node=1
#$ -l h_rt=0:10:0

. /etc/profile.d/modules.sh
module load ansys

mapdl -b -dis -np 28 -acc nvidia -na 4 < inputfile > outputfile

When you execute the following command, license Usage Status is displayed.

$ lmutil lmstat -S ansyslmd -c 27001@lice0:27001@remote:27001@t3ldap1

6.2. Fluent

You can start with the following commands:

GUI

$ module load ansys
$ fluent

CLI

$ module load ansys
$ fluent -g

Type exit to exit.

You could run interactive use like in this example.

When the input file name is fluentbench, you and run with 3D version:

$fluent 3d -g -i fluentbench.jou

You could submit a batch job like in this example.

## in case, sample.sh 
$ qsub sample.sh

The following is a sample job script: MPI parallel (f_node)

#!/bin/bash
#$ -cwd
#$ -V
#$ -l f_node=2
#$ -l h_rt=0:10:0

. /etc/profile.d/modules.sh
module load ansys

JOURNAL=journalfile
OUTPUT=outputfile
VERSION=3d

fluent -mpi=intel -g ${VERSION} -cnf=${PE_HOSTFILE} -i ${JOURNAL} > ${OUTPUT} 2>&1

The following is a sample job script: MPI parallel (h_node)

#!/bin/bash
#$ -cwd
#$ -V
#$ -l h_node=1
#$ -l h_rt=0:30:0

. /etc/profile.d/modules.sh
module load ansys

JOURNAL=journalfile
OUTPUT=outputfile
VERSION=3d

fluent -ncheck -mpi=intel -g ${VERSION} -cnf=${PE_HOSTFILE} -i ${JOURNAL} > ${OUTPUT} 2>&1

Since it is not possible to set across resources using f_node, set #$ -l {resource name}=1 (for example, #$ -l h_node=1 for h_node) and include the "-ncheck" option in the command.

When you execute the following command, license Usage Status is displayed.

$ lmutil lmstat -S ansyslmd -c 27001@lice0:27001@remote:27001@t3ldap1

6.3. ABAQUS

You could run interactive use like in this example.

$ module load abaqus
$ abaqus job=inputfile [options]

You could submit a batch job like in this example.

#### in case, sample.sh
$ qsub sample.sh

The following is a sample job script: MPI parallel

#!/bin/bash
#$ -cwd
#$ -V
#$ -l q_core=1
#$ -l h_rt=0:10:0

. /etc/profile.d/modules.sh
module load abaqus

## ABAQUS settings.
INPUT=s2a
ABAQUS_VER=2017
ABAQUS_CMD=abq${ABAQUS_VER}
SCRATCH=${base_dir}/scratch
NCPUS=2

cd ${base_dir}

${ABAQUS_CMD} interactive \
job=${INPUT} \
cpus=${NCPUS} \
scratch=${SCRATCH} \
mp_mode=mpi > ${INPUT}.`date '+%Y%m%d%H%M%S'`log 2>&1

6.4. ABAQUS CAE

You can start with the following commands:

$ module load abaqus
$ abaqus cae

Click File> Exit on the menu bar to exit.

6.5. Marc & Mentat / Dytran

6.5.1. Overview

For an overview of each product, please refer to the website of MSC Software Corporation.

• Marc: http://www.mscsoftware.com/ja/product/marc
• Dytran: http://www.mscsoftware.com/ja/product/dytran

6.5.2. Documentations

Please refer following documentations.

• Marc & Mentat Docs （mscsoftware.com）
• Dytran Docs （mscsoftware.com）

6.5.3. Marc

You could run interactive use like in this example.

$ module load intel intel-mpi cuda marc_mentat/2017
#### in case, sample file (e2x1.dat)
$ cp /apps/t3/sles12sp2/isv/msc/marc/marc2017/demo/ e2x1.dat ./
$ marc -jid e2x1

6.5.4. Mentat

You can start with the following commands:

$ cd <work directory>
$ module load intel intel-mpi cuda marc_mentat/2017
$ mentat

Click File> Exit on the menu bar to exit.

When you execute the following command, license Usage Status is displayed.

$ lmutil lmstat -S MSC -c 27004@lice0:27004@remote:27004@t3ldap1

6.6. Nastran

You can start with the following commands:

$ module load nastran/2017.1
## In case, sample file (um24.dat)
$ cp /apps/t3/sles12sp2/isv/msc/MSC_Nastran/20171/msc20171/nast/demo/um24.dat ./
$ nast20171 um24

You could submit a batch job like in this example.

## In case, sample (parallel.sh)
$ qsub parallel.sh

The following is a sample job script:

#!/bin/bash
#$ -cwd
#$ -N nastran_parallel_test_job
#$ -l q_core=1
#$ -l h_rt=0:10:00
#$ -V

export NSLOTS=4

. /etc/profile.d/modules.sh
module load cuda openmpi nastran/2017.1


mpirun -np $NSLOTS \
nast20171 parallel=$NSLOTS um24

When you execute the following command, license Usage Status is displayed.

$ lmutil lmstat -S MSC -c 27004@lice0:27004@remote:27004@t3ldap1

6.7. Patran

You can start with the following commands:

$ module load patran/2017.0.2
$ pat2017

Click File> Exit on the menu bar to exit.

When you execute the following command, license Usage Status is displayed.

$ lmutil lmstat -S MSC -c 27004@lice0:27004@remote:27004@t3ldap1

6.8. Gaussian

You can start with the following commands: You can run interactive use like in this example.
Using the module for GPUs (GAUSS_CDEF and GAUSS_GDEF environmental variables will be set):

$ module load gaussian16/revision_gpu
$ g16 inputfile

Specify Gaussian’s revision to revision. The example below is the case of Gaussian 16 Rev. B01.
$ module load gaussian16/B01_gpu

Using the non-GPU module (GAUSS_CDEF and GAUSS_GDEF not be set in the module):

$ module load gaussian16/revision
$ g16 inputfile

Using Linda:

$ module load gaussian16_linda
$ g16 inputfile

You could submit a batch job like in this example.

#### in case, sample.sh
$ qsub sample.sh

The following is a set of sample scripts for calculating the geometry optimization and vibration analysis (IR + Raman intensity) of glycine:

glycine.sh

#!/bin/bash
#$ -cwd
#$ -l f_node=1
#$ -l h_rt=0:10:0
#$ -V

. /etc/profile.d/modules.sh
module load gaussian16

g16 glycine.gjf

glycine.gjf

%chk=glycine.chk
%cpu=0-27    <- No need to describe when GAUSS_CDEF and GAUSS_CDEF are set.
%gpucpu=0-3=0,1,2,3    <- No need to describe when GAUSS_CDEF and GAUSS_CDEF are set or when you will not use GPUs.
%mem=120GB
#P opt=(calcfc,tight,rfo) freq=(raman)

glycine Test Job

0 2
 N                0   -2.15739574   -1.69517043   -0.01896033 H
 H                0   -1.15783574   -1.72483643   -0.01896033 H
 C                0   -2.84434974   -0.41935843   -0.01896033 H
 C                0   -1.83982674    0.72406557   -0.01896033 H
 H                0   -3.46918274   -0.34255543   -0.90878333 H
 H                0   -3.46918274   -0.34255543    0.87086267 H
 O                0   -0.63259574    0.49377357   -0.01896033 H
 O                0   -2.22368674    1.89158057   -0.01896033 H
 H                0   -2.68286796   -2.54598119   -0.01896033 H

 1 2 1.0 3 1.0 9 1.0
 2
 3 4 1.0 5 1.0 6 1.0
 4 7 1.5 8 1.5
 5
 6
 7
 8
 9

You can calculate by placing the above glycine.sh and glycine.gjf on the same directory and executing the following command.
After calculation, glycinetest.log, glycinetest.chk will be generated.
See GaussViewor verifying the analysis result.

6.9. GaussView

You can start with the following commands:

$ module load gaussian16 gaussview
$ gview.exe

Click File> Exit on the menu bar to exit.

Example: glycine.log

$ module load gaussian16 gaussview
$ gview.exe glycine.log

The result of the analysis can be confirmed from [Result].
You can check calculation overview, charge information and vibration analysis from [Summary], [Charge Distribution] and [Vibration], respectively.
Since vibration analysis was performed in this example, the state of vibration can be confirmed from the [Start Animation] in the Vibration dialog.

6.10. AMBER

(1) You could run interactive use like in this example: CPU serial

$ module load amber/16
$ sander [-O|A] -i mdin -o mdout -p prmtop -c inpcrd -r restrt

(2) You could run interactive use like in this example: CPU parallel (sander.MPI)

$ module load amber/16
$ mpirun -np -[Number of processes] sander.MPI [-O|A] -i mdin -o mdout -p prmtop -c inpcrd -r restrt

(3) You could run interactive use like in this example: GPU serial (pmemd.cuda)

$ module load amber/16_cuda
$ pmemd.cuda [-O] -i mdin -o mdout -p prmtop -c inpcrd -r restrt

(4) You could run interactive use like in this example: GPU parallel (pmemd.cuda.MPI)

$ module load amber/16_cuda
$ mpirun -np -[Number of processes] pmemd.cuda.MPI [-O] -i mdin -o mdout -p prmtop -c inpcrd -r restrt

(5) You could submit a batch job like in this example.

## in case, parallel.sh
$ qsub parallel.sh

The following is a sample job script: CPU parallel

#!/bin/bash
#$ -cwd
#$ -l f_node=2
#$ -l h_rt=0:10:00
#$ -V
export NSLOTS=56

in=./mdin
out=./mdout_para
inpcrd=./inpcrd
top=./top

cat <<eof > $in
 Relaxtion of trip cage using
&cntrl
  imin=1,maxcyc=5000,irest=0, ntx=1,
  nstlim=10, dt=0.001,
  ntc=1, ntf=1, ioutfm=1
  ntt=9, tautp=0.5,
  tempi=298.0, temp0=298.0,
  ntpr=1, ntwx=20,
  ntb=0, igb=8,
  nkija=3, gamma_ln=0.01,
  cut=999.0,rgbmax=999.0,
  idistr=0
 /
eof

. /etc/profile.d/modules.sh
module load amber/16

mpirun -np $NSLOTS \
sander.MPI -O -i $in -c $inpcrd -p $top -o $out < /dev/null

/bin/rm -f $in restrt

The following is a sample job script: GPU parallel

#!/bin/bash
#$ -cwd
#$ -l f_node=2
#$ -l h_rt=0:10:0
#$ -V

export NSLOTS=56

in=./mdin
out=./mdout
inpcrd=./inpcrd
top=./top

cat <<eof > $in
FIX (active) full dynamics ( constraint dynamics: constant volume)
&cntrl
   ntx = 7,       irest = 1,
   ntpr = 100,     ntwx = 0,     ntwr = 0,
   ntf = 2,       ntc = 2,       tol = 0.000001,
   cut = 8.0,
   nstlim = 500,  dt = 0.00150,
   nscm = 250,
   ntt = 0,
   lastist = 4000000,
   lastrst = 6000000,
 /
eof

. /etc/profile.d/modules.sh
module load amber/16_cuda

mpirun -np $NSLOTS \
pmemd.cuda.MPI -O -i $in -c $inpcrd -p $top -o $out < /dev/null

/bin/rm -f $in restrt

6.11. Materials Studio

6.11.1. License connection setting

Execute All Programs > BIOVIA > Licensing > License Administrator 7.6.14 from the Windows [Start menu] with system administrator privileges.

Click [Connections] -[Set] , and open "Set License Server" dialog.

Select Redundant Server and type each host name and a port number.

If server status is displayed as "Connected", setting is completed.
(note) You need to establish a connection with two or more license servers.

6.11.2. License Usage Status

6.11.2.1. On Windows

Execute All Programs > BIOVIA > Licensing > License Administrator 7.6.14 > Utilities (FLEXlm LMTOOLs) from the Windows [Start menu] . Open [Service/License File] tab and slect [Configulation using License File] .
Make sure that MSI_LICENSE_FILE is displayed.

Open [Server Status] tab, click [Perform Status Enqurity] and you can see usage status of the license.
If you want to display only specific licenses, enter the license name that you want to display in [Individual Feature] and execute [Perform Status Enqurity].

6.11.2.2. On login node

When you execute the following command, license Usage Status is displayed.

$ lmutil lmstat -S msi -c 27005@lice0,27005@remote,27005@t3ldap1

6.11.3. Start up Materials Studio

Click BIOVIA > Materials Studio 2017 R2 from the Windows [Start menu].

6.12. Discovery Studio

6.12.1. License connection setting

Execute All Programs > BIOVIA > Licensing > License Administrator 7.6.14 from the Windows [Start menu] with system administrator privileges.

Click [Connections] -[Set] , and open "Set License Server" dialog.

Select Redundant Server and type each host name and a port number.

If server status is displayed as "Connected," the setting is completed.
(note) You need to establish a connection with two or more license servers.

6.12.2. License Usage Status

6.12.2.1. On Windows

Execute All Programs > BIOVIA > Licensing > License Administrator 7.6.14 > Utilities (FLEXlm LMTOOLs) from the Windows [Start menu] .
Open [Service/License File] tab and slect [Configulation using License File] .
Make sure that MSI_LICENSE_FILE is displayed.

Open [Server Status] tab, click [Perform Status Enqurity] and you can see usage status of the license.
If you want to display only specific licenses, enter the license name that you want to see in [Individual Feature] and execute [Perform Status Enqurity].

6.12.2.2. On login node

When you execute the following command, usage status is displayed.

$ lmutil lmstat -S msi -c 27005@lice0,27005@remote,27005@t3ldap1

6.12.3. Start up Discovery Studio

Click BIOVIA > Discovery Studio 2017 R2 64-bit Client from the Windows [Start menu] .

6.13. Mathematica

You can start with the following commands:

CLI

$ module load mathematica
$ math
Mathematica 11.1.1 Kernel for Linux x86 (64-bit)
Copyright 1988-2017 Wolfram Research, Inc.

In[1]:=

Type Quit to exit.

GUI

$ module load mathematica
$ Mathematica

To exit the Wolfram System, you typically choose the "Exit" menu item in the notebook interface.

6.14. Maple

You can start with the following commands:

CLI

$ module load maple/2016.2
$ maple
    |\^/|     Maple 2016 (X86 64 LINUX)
._|\|   |/|_. Copyright (c) Maplesoft, a division of Waterloo Maple Inc. 2018
 \  MAPLE  /  All rights reserved. Maple is a trademark of
 <____ ____>  Waterloo Maple Inc.
      |       Type ? for help.
> 

Type Quit to exit.

GUI

$ module load maple/2016.2
$ xmaple

Click File> Exit on the menu bar to exit.

When you execute the following command, license Usage Status is displayed.

$ lmutil lmstat -S maplelmg -c 27007@lice0:27007@remote:27007@t3ldap1

6.15. AVS/Express

You can start with the following commands:

$ module load avs/8.4
$ xp

The option "nohw" is needed to start without hardware acceleration.
Click File> Exit on the menu bar to exit.

When you execute the following command, license Usage Status is displayed.

$ w3m http://lice0:33333/STATUS

6.16. AVS/Express PCE

You can start with the following commands:

$ module load avs/8.4
$ para_start

Click File> Exit on the menu bar to exit.

When you execute the following command, license Usage Status is displayed.

$ w3m http://lice0:33333/STATUS

6.17. LS-DYNA

6.17.1. Overview LS-DYNA

LS-DYNA is a general-purpose finite element program capable of simulating complex real-world problems. It is used by the automobile, aerospace, construction, military, manufacturing, and bioengineering industries.

6.17.2. Executing LS-DYNA

You can use the following sample scripts to submit jobs.
Please replace input files and versions appropriately.

[SMP in sigle precision]

#!/bin/bash
#$ -cwd
#$ -V
#$ -l h_node=1
#$ -l h_rt=0:10:0

. /etc/profile.d/modules.sh
module load cuda/8.0.44
module load lsdyna/R9.1.0

export base_dir=/home/4/t3-test00/isv/lsdyna
cd $base_dir/smp_s

export exe=smpdynas

#export LSTC_LICENSE=network
#export LSTC_MEMORY=auto

export NCPUS=4
export OMP_NUM_THREADS=${NCPUS}
export INPUT=$base_dir/sample/airbag_deploy.k

${exe} i=${INPUT} ncpus=${NCPUS}

[SMP in double precision]

#!/bin/bash
#$ -cwd
#$ -V
#$ -l h_node=1
#$ -l h_rt=0:10:0

. /etc/profile.d/modules.sh
module load cuda/8.0.44
module load lsdyna/R9.1.0

export base_dir=/home/4/t3-test00/isv/lsdyna
cd $base_dir/smp_d

export exe=smpdynad

#export LSTC_LICENSE=network
#export LSTC_MEMORY=auto

export NCPUS=4
export OMP_NUM_THREADS=${NCPUS}
export INPUT=$base_dir/sample/airbag_deploy.k

${exe} i=${INPUT} ncpus=${NCPUS}

[MPP in sigle precision]

#!/bin/bash
#$ -cwd
#$ -V
#$ -l h_node=1
#$ -l h_rt=0:10:0

. /etc/profile.d/modules.sh
module load cuda/8.0.44
module load lsdyna/R9.1.0 mpt/2.16

export base_dir=/home/4/t3-test00/isv/lsdyna
cd $base_dir/mpp_s

export exe=mppdynas_avx2
export dbo=l2as_avx2

#export LSTC_LICENSE=network
#export LSTC_MEMORY=auto

export NCPUS=4
export OMP_NUM_THREADS=1
export INPUT=$base_dir/sample/airbag_deploy.k

export MPI_BUFS_PER_PROC=512
export MPI_REMSH=ssh

mpiexec_mpt -v -np 4 dplace -s1 ${exe} i=${INPUT} ncpus=${NCPUS}
${dbo} binout*

Info

Instead of standalone LS-DYNA with lsdyna module, you can choose LS-DYNA included in ANSYS (ansys module).
Please refer to the following example job scirpt for necessary configurations.

#!/bin/bash
#$ -cwd
#$ -V
#$ -l h_node=1
#$ -l h_rt=5:00:0

. /etc/profile.d/modules.sh

module load ansys intel-mpi

export dynadir=/apps/t3/sles12sp2/isv/ansys_inc/v231/ansys/bin/linx64/
export exe=$dynadir/lsdyna_sp_mpp.e
export dbo=$dynadir/lsl2a_sp.e

export LSTC_LICENSE_SERVER='(27008@lice0 27008@remote 27008@t3ldap1)'
export NCPUS=4
export INPUT=$base_dir/sample/airbag_deploy.k

mpiexec -np ${NCPUS} ${exe} i=${INPUT}

${dbo} binout*

[MPP in doble precision]

#!/bin/bash
#$ -cwd
#$ -V
#$ -l h_node=1
#$ -l h_rt=0:10:0

. /etc/profile.d/modules.sh
module load cuda/8.0.44
module load lsdyna/R9.1.0 mpt/2.16

export base_dir=/home/4/t3-test00/isv/lsdyna
cd $base_dir/mpp_d

export exe=mppdynad_avx2
export dbo=l2ad_avx2

#export LSTC_LICENSE=network
#export LSTC_MEMORY=auto

export NCPUS=4
export OMP_NUM_THREADS=1
export INPUT=$base_dir/sample/airbag_deploy.k

export MPI_BUFS_PER_PROC=512
export MPI_REMSH=ssh

mpiexec_mpt -v -np 4 dplace -s1 ${exe} i=${INPUT} ncpus=${NCPUS}

${dbo} binout*

Info

Instead of standalone LS-DYNA with lsdyna module, you can choose LS-DYNA included in ANSYS (ansys module).
Please refer to the following example job scirpt for necessary configurations.

#!/bin/bash
#$ -cwd
#$ -V
#$ -l h_node=1
#$ -l h_rt=5:00:0

. /etc/profile.d/modules.sh

module load ansys intel-mpi

export dynadir=/apps/t3/sles12sp2/isv/ansys_inc/v231/ansys/bin/linx64/
export exe=$dynadir/lsdyna_dp_mpp.e
export dbo=$dynadir/lsl2a_dp.e

export LSTC_LICENSE_SERVER='(27008@lice0 27008@remote 27008@t3ldap1)'
export NCPUS=4
export INPUT=$base_dir/sample/airbag_deploy.k

mpiexec -np ${NCPUS} ${exe} i=${INPUT}

${dbo} binout*

Please change the script according to the user's environment.
The input file is specified as INPUT=inputfile in the shell script.

When you execute the following command, license Usage Status is displayed.

$ lstc_qrun

6.18. LS-PrePost

6.18.1. Overview LS-PrePost

LS-PrePost is an advanced pre and post-processor that is delivered free with LS-DYNA. The user interface is designed to be both efficient and intuitive. LS-PrePost runs on Windows, Linux, and Unix utilizing OpenGL graphics to achieve fast rendering and XY plotting.

6.18.2. Executing LS-PrePost

You can start with the following commands:

$ module load lsprepost/4.3
$ lsprepost

_____________________________________________________
 |                                                   |
 |     Livermore Software Technology Corporation          |
 |                                                   |
 |                L S - P R E P O S T                     |
 |                                                   |
 |    Advanced Pre- and Post-Processor for LS-DYNA         |
 |                                                   |
 |         LS-PrePost(R) V4.3.11 - 04Jul2017               |
 |                                                   |
 |            LSTC Copyright (C) 1999-2014               |
 |                All Rights Reserved                    |
 |___________________________________________________|

 OpenGL version 3.0 Mesa 11.2.1

Click File> Exit on the menu bar to exit.

6.19. COMSOL

You can start with the following commands:

$ module load comsol
$ comsol

Click File> Exit on the menu bar to exit.

When you execute the following command, license Usage Status is displayed.

$ lmutil lmstat -S LMCOMSOL -c 27009@lice0:27009@remote:27009@t3ldap1

6.20. Schrodinger

You can start with the following commands:

CLI

$ module load schrodinger/Feb-17
$ ligprep -ismi <input file> -omae <output file>

GUI

$ module load schrodinger/Feb-17
$ maestro

Click File> Exit on the menu bar to exit.

When you execute the following command, license Usage Status is displayed.

$ lmutil lmstat -S SCHROD -c 27010@lice0:27010@remote:27010@t3ldap1

6.21. MATLAB

You can start with the following commands:

GUI

$ module load matlab
$ matlab

CLI

$ module load matlab
$ matlab -nodisplay

When you execute the following command, license Usage Status is displayed.

$ lmutil lmstat-S MLM -c 27014@lice0:27014@remote:27014@t3ldap1

6.22. Arm Forge

You can start with the following commands:

$ module load forge
$ forge

Click File> Exit on the menu bar to exit.