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Warning!

Puhti and Mahti are being decommissioned in stages, and their storage areas will become fully unavailable from 15 October 2026. Clean up unnecessary files and move any data you need to keep by 31 August 2026. See the Roihu data migration guide for instructions on transferring your data to Roihu.

Puhti computing services have been decommissioned and no new jobs are accepted or executed on its compute nodes. Puhti login nodes and storage services are planned to remain available until 15 October 2026.

COSMO-RS

COSMOsuite is a comprehensive toolbox for the modelling and prediction of fluid phase properties using the COSMO-RS model. The toolbox consists of the components COSMOtherm, COSMOconf, COSMOplex, COSMObase and COSMOquick.

COSMOtherm is a command-line/file-driven program which can be run directly from a UNIX or DOS shell. It allows for the calculation of any solvent or solvent mixture and solute or solute system at variable temperature and pressure. COSMOtherm uses the chemical potentials derived from COSMO-RS theory to compute various equilibrium thermodynamic properties or derived quantities. COSMOtherm has a Graphical User Interface (GUI) to the command-line program, allowing for the interactive selection of compounds, preparation of property input, program runs and display of calculation results.

COSMOconf is a flexible toolbox for conformer generation. COSMOconf can be used in combination with the TURBOMOLE package to generate COSMO files for relevant conformations. It enables you to use pre-defined procedures that are optimized for the generation of the most relevant conformers for COSMO-RS.

COSMOplex is a tool for simulation of self-organizing inhomogeneous systems based on COSMO-RS.

Available

  • Roihu-CPU: 2026

License

  • You may use the Software exclusively for non-profit research purposes.
  • Only users from academic (i.e. degree-granting) institutes are allowed to use the Software.

Usage

Initialise the COSMO-RS environment:

module load cosmors/2026

On Roihu, COSMO-RS runs on the CPU nodes. Loading the module also loads TURBOMOLE (turbomole/8.0), which COSMOconf uses to generate COSMO files. For a full list of available partitions see the Roihu batch job partitions page.

Use the GUI via your browser

Go to the Roihu web interface using a web browser and login using your CSC user account or Haka federation.

  1. From there, launch a Desktop.
  2. Open a Terminal and move to a suitable working directory.
  3. Load the COSMO-RS module: module load cosmors/2026.
  4. Add the launching icons to the Desktop with the command setup_cosmodesktop.sh.
  5. Start for instance COSMOtherm by double-clicking its Desktop icon.

Run it from the command-line

After loading the module, COSMOtherm is available as the cosmotherm command. A COSMOtherm input file refers to the shared parameter files and compound database on its global command line via CDIR (parameter files) and FDIR (compound COSMO/CCF files). On Roihu the parameter files are in:

CDIR=/appl/soft/manual/chem/x86_64/cosmors/2026/COSMOtherm/CTDATA-FILES

The compound-file search path (FDIR) points to the directory holding the COSMO files of the compounds in your calculation. The full COSMObase compound library is installed under /appl/soft/manual/chem/x86_64/cosmors/2026/COSMObase2026/<PARAMETERIZATION>, for example COSMObase2026/BP-TZVP-COSMO. Alternatively, point FDIR at your own directory of COSMO files. The parameter file (e.g. BP_TZVP_26.ctd) and the compound parameterization must be consistent with the level requested in the input.

The global command line at the top of a COSMOtherm input file then looks like:

ctd=BP_TZVP_26.ctd CDIR=/appl/soft/manual/chem/x86_64/cosmors/2026/COSMOtherm/CTDATA-FILES
FDIR=/appl/soft/manual/chem/x86_64/cosmors/2026/COSMObase2026/BP-TZVP-COSMO

Input file structure

A COSMOtherm input file (myjob.inp) is line-oriented: a global command line (parameters, paths and options), an optional title line, one line per compound, and one or more property job blocks describing what to compute. As an example, this input computes an isothermal binary vapour–liquid equilibrium (VLE) of acetone and chloroform:

ctd=BP_TZVP_26.ctd CDIR=/appl/soft/manual/chem/x86_64/cosmors/2026/COSMOtherm/CTDATA-FILES
FDIR=/appl/soft/manual/chem/x86_64/cosmors/2026/COSMObase2026/BP-TZVP-COSMO
! Isothermal binary phase diagram (VLE) of Acetone (1) and Chloroform (2)
f = propanone_c0.cosmo VPWAG_KPA={ 4700 508.100 -7.45514 1.20200 -2.43926 -3.3559 } TPVMIN_K=259 TPVMAX_K=508
f = chcl3_c0.cosmo     VPWAG_KPA={ 5470 536.400 -6.95546 1.16625 -2.1397 -3.44421 } TPVMIN_K=215 TPVMAX_K=536

Here f = <name>.cosmo selects each compound (located via FDIR), a line starting with ! is a comment/title, and per-compound options (such as the Wagner vapour-pressure coefficients VPWAG_KPA and temperature ranges) follow on the same line. Compounds are numbered in the order listed and referred to by index in the property job lines that follow.

Ready-to-run examples for each calculation type (VLE, LLE, solubility, solvate screening, conformer generation, etc.) are shipped with the installation:

ls /appl/soft/manual/chem/x86_64/cosmors/2026/COSMOtherm/EXAMPLES/EXAMPLES-COMMANDLINE/

Copy the example closest to your task, edit the compounds and the CDIR and FDIR paths, and run it. Most users prepare inputs interactively in the COSMOthermX GUI and then run the resulting .inp file in batch. The full input syntax is documented in the COSMOtherm user manual under /appl/soft/manual/chem/x86_64/cosmors/2026/documentation/.

COSMO files for your own compounds

Every compound in a COSMOtherm calculation needs a COSMO file (.cosmo/.ccf), which stores the molecular surface screening-charge information COSMO-RS is based on. For common molecules these are provided pre-computed in the COSMObase library. For your own molecules — or any compound not in COSMObase — the COSMO files must be generated with a quantum-chemical calculation using TURBOMOLE. This is what COSMOconf automates: it generates the relevant conformers of a molecule, runs the TURBOMOLE COSMO calculations for each, and prunes them to the set relevant for COSMO-RS. The resulting COSMO files are then referenced through FDIR (or listed directly) in your COSMOtherm input.

The COSMO files must be generated at the same parameterization level as the COSMOtherm parameter file used in the calculation. For example, a BP_TZVP_26.ctd run requires BP-TZVP COSMO files; this is why COSMObase is organised into separate BP-TZVP-COSMO, BP-TZVPD-FINE and other subdirectories.

A minimal batch job for a COSMOtherm input file myjob.inp. Run it from your scratch directory (/scratch/<project>/<user>/) so the input and output files are available on the compute nodes:

#!/bin/bash
#SBATCH --partition=small         # see batch-job-partitions for all options
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=1
#SBATCH --mem-per-cpu=4000        # MB per CPU core
#SBATCH --account=<project>       # insert here the project to be billed
#SBATCH --time=01:00:00           # time as hh:mm:ss

module load cosmors/2026

cosmotherm myjob.inp

Submit it with sbatch myjob.sh.

Documentation

The latest documentation can be found in the directory /appl/soft/manual/chem/x86_64/cosmors/2026/documentation/ as PDF files.

Older documentation online:

More information