2. Installation Guide

2.1. Software requirements

Winmostar supports the followings operating systems.

  • Windows 10 (64bit)

  • Windows 8 (64bit)

  • Windows 7 (64bit)

We are also currently testing on Windows 11 and will correct and report any problems as soon as they are found.

In the case of Windows Server, please obtain the FREE edition or trial and use it after verifying the operation.

macOS and Linux users can use the Windows OS after installing it on a virtual environment such as VirtualBox.

It will generally work on 32-bit operating systems, but please evaluate it with a free trial before purchasing.

2.2. Hardware requirements

The minimum spec of Winmostar is as follows.

  • CPU and RAM: According to the hardware requirements of Windows 7/8/10

  • HDD: 20 GB or more free space

It can be used with general office work, PC surfing, etc.

A network connection is not required for the software to work, so Winmostar can be used on computers that are not connected to a network.

The recommended specs conform to the recommended specs of the solver used together because the Winmostar main unit operates on a relatively low-spec PC. If the recommended specifications of the solver are unknown, prepare a CPU machine with a high floating point arithmetic function (number of cores x frequency). Since HDD and memory can be expanded relatively easily later, standard capacity is acceptable.

2.3. Recommended version of solver

Recommended version of solver

MOPAC

6, 7

GAMESS

2020-R2

NWChem

7.0.2

Gaussian

16

Gromacs

5.0.7

LAMMPS

29/Sep/2021 ed.

Quantum ESPRESSO

7.1

OpenMX

3.8

It will generally work with versions other than the ones listed here, but please verify that it works before using it, as it is not guaranteed to work.

2.4. Recommended remote servers

Installation instructions refer to instructions for CentOS, but various Linux OSes such as Ubuntu can be used if they have the following features.

  • Communication using SSH and SCP is possible.

  • Standard shells such as bash and csh

  • Can execute standard UNIX commands

  • Various solvers used from Winmostar can be installed and used.

If you want to schedule jobs on the remote server, you need to install the following job scheduler on the remote server. If you do not need job scheduling and can run calculations directly on the node to which you are connected via SSH, you can use the remote server without installing a job scheduler. You can also add the job scheduler of your choice in the Customization in Paid Support.

  • Recommended

    • Torque, OpenPBS, PBS Professional (PBS)

    • Sun Grid Engine (SGE), Univa Grid Engine (UGE), Altair Grid Engine (AGE)

    • Slurm Workload Manager (SLURM)

    • FUJITSU Software Technical Computing Suite (PJM)

  • Only some functions are supported.

    • IBM Platform Load Sharing Facility (LSF)

2.5. Installing Winmostar and solvers

If the installation cannot be performed as expected, check Frequently asked questions · Troubleshooting.

  1. If you have not obtained a license code, you can register and obtain a license at the following link. The differences between the editions can be found in the Features List.

  2. Download the Winmostar installer for the latest stable version <https://winmostar.com/en/download#latest_stable>`_ .

    Note

    • Please check the system requirements with Hardware requirements.

    • If you have already obtained the installer from a USB flash drive, DVD, or User Portal, you do not need to do this.

  1. Double-click the installer to launch it and click “Next. [On the “Select Component” screen, click “Next” with the “64-bit executable file” checked.

    Warning

    • If Winmostar is running, close it beforehand.

    • The 32-bit version has been deprecated since Winmostar V11.5.0.

  2. [Click “Install” to begin installation. If necessary, click Browse to change the destination folder (default is C:\winmos11).

    Warning

    • If multibyte characters such as Japanese and double-byte characters and special symbols are included in the installation folder and the name of the higher hierarchy, some modules may cause problems.

    • If the text and other items are enlarged or reduced in the display settings, the display may be partially disrupted. For more information here.

    • Installation under C:\Program Files is not possible.

    Note

    • After the installation is complete, shortcuts will be created in the Start menu and on the desktop.

    • If you receive a warning of anti-virus software, please ignore it and continue installation (the same below).

    • If the past version of Winmostar has already been installed, it is possible to install it overwritten or change the installation folder to coexist with the past version.

    • To upgrade, check Update or Upgrade.

  1. In the case of a new installation, start Winmostar and set the license code in the dialog that appears at the first boot.

    Note

    • This operation is not necessary if the delivered licensed installer is used.

  1. Follow the procedure to build a Cygwin environment for Winmostar.

    Note

    • NWChem, LAMMPS, Gromacs, MODYLAS, Quantum ESPRESSO, and OpenMX are included in CygwinWM. (However, NWChem, LAMMPS, and Quantum ESPRESSO will be included in CygwinWM version 04/05/2023 or later.

    • If you want to run NWChem in parallel, you need to install MPICH according to the NWChem Installation Manual in the next step.

  2. For the solver to be used on a Windows PC (local machine) on which Winmostar is installed, follow the instructions in the link below. If you want to perform calculations only on a remote server, you must also install it on the local machine. Some solvers are already installed with CygwinWM and do not need to be installed here.

If you are using Winmostar V11.4.X or earlier, CygwinWM 07/15/2022 or earlier version, or 32-bit environment (deprecated), please also see below.

Note

  • LAMMPS installation is required to use the Polymer Builder. (Winmostar V11.4.X or earlier or CygwinWM 07/15/2022 version or earlier)

  • There is no need to install a solver that you do not plan to use.

  • If you want to use MOPAC6 with extended maximum number of atoms, you can get it from MOPAC6 (not guaranteed).

  1. If necessary, exclude the installation folders of Winmostar, CygwinWM, and solver from the monitoring target in the configuration of the security software you are using.

  1. Change the setting to display the extension of each file on Explorer.

  1. If you want to submit jobs to the remote server and schedule jobs on the remote server, make sure that the supported job scheduler is installed on the server. If you do not have TORQUE, follow the steps in the link below to install TORQUE.

Note

  • If job scheduling is not required and calculations can be performed directly on the node to which SSH is connected, there is no need to install a job scheduler on the remote server.

  1. When submitting a job to a remote server, install the solver used in the destination server according to the following procedure.

  • GAMESS installation manual for Linux (only Japanese)

  • NWChem installation manual for Linux <https://winmostar.com/en/gmx4wm_en_linux.html>`_

  • Gromacs for Linux Installation Manual (only Japanese)

  • LAMMPS instllation manual for Linux (only Japanese)

  • Quantum ESPRESSO installation manual for Linux (only Japanese)

  • OpenMX installation manual for Linux (only Japanese)

  • DCDFTBMD installation manual for Linux (only Japanese)

  1. Now, you are ready to use Winmostar. Please refer to Tutorials if necessary

2.6. Uninstalling Winmostar

You can uninstall by deleting Winmostar installation folder and shortcut.

2.7. Update

Updates (minor version or revisions) can be performed in the same way as the installation.

Example: V11.0.0 to V11.1.0, V10.4.0 to V10.4.5

  • If you want to keep the old version, you can take over the settings by copying the files under the UserPref folder of the old version to the following in the UserPref folder of the new version.

  • The UserPref folder is located under the Winmostar installation folder.

2.8. Upgrade

Upgrades (major version updates) can be performed in the same way as installations.

Example: V8.000→V9.0.0, V10.0.0→V10.0.0

  • If you are upgrading from V3, V4, V5 or V6, you can take over the configuration by copying the configuration files atoms1.wmx, winmos_server.ini, wm_nmr.ref, and wm_irscale.ref under the installation folder of the old version to the UserPref folder under V11.

  • If you are upgrading from V7, V8 or V9, you can take over the settings by copying wmset.ini, atoms1.wmx, winmos_server.ini, wm_nmr.ref, and wm_irscale.ref under the UserPref folder of the old version to the UserPref folder of V11.

  • The UserPref folder is located under the Winmostar installation folder.

  • For more information, see V11 Migration Guide, V10 Migration Guide and V9 Migration Guide.