Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source GronOR cml
id environment
xml:base environment.xml


GronOR: Non-Orthogonal Configuration Interaction

Version 21.00 under active development

T. P. Straatsma                                 C. de Graaf                     R. Broer
                                                A. Sanchez                      R. K. Kathir

National Center for Computational Sciences      Quantum Chemistry Group         Department of Theoretical Chemistry
Oak Ridge National Laboratory                   University Rovira i Virgili     University of Groningen
Oak Ridge, Tennessee, USA                       Tarragona, Spain                Groningen, the Netherlands

Based on GNOME written by R. Broer-Braam, J. Th. van Montfort, and B. Vunderink

Please cite the following reference when publishing results obtained using GronOR:

T. P. Straatsma, R. Broer, S. Faraji,R. W. A. Havenith, L. E. Aguilar Suarez, R. K. Kathir, M. Wibowo, and C.de Graaf
"GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems"
Journal of Chemical Physics, 152 (2020), https://doi.org/10.1063/1.5141358

User                                                      CPU count                                       24

Host                        maginet206                    Number of nodes                                  1
Date                        21/04/28                      Number of resource sets                          7
Time                        16:03:34                      Number of resource sets per node                 7
                                                          Number of GPUs per resource set                  2
                                                          Number of MPI ranks                              7
                                                          Number of MPI ranks per node                     7
                                                          Number of MPI ranks per resource set             1
                                                          Number of rank assignment cycles                 1
                                                          Number of OPENMP threads                         0
                                                          Available memory on device                      13.468 GB
                                                          Total memory on device                          15.752 GB

Command argument            /home/qq/coen/gronor/build/bin/gronor
Current working directory   /scratch/242470.1.mag20.q

Output text.

<comment class="example.output" id="environment">
        <module dictRef="cc:environment" id="environment">
                <parameter dictRef="cc:program">
                    <scalar dataType="xsd:string">GronOR</scalar>
                <parameter dictRef="cc:programVersion">
                    <scalar dataType="xsd:string">21.00</scalar>
                <parameter dictRef="cc:programSubversion">
                    <scalar dataType="xsd:string">under active development</scalar>
                <parameter dictRef="cc:executable">
                    <scalar dataType="xsd:string">/home/qq/coen/gronor/build/bin/gronor</scalar>
                <parameter dictRef="cc:hostName">
                    <scalar dataType="xsd:string">maginet206</scalar>
                <parameter dictRef="cc:numProc">
                    <scalar dataType="xsd:integer">24</scalar>
                <parameter dictRef="gr:numProcGPU">
                    <scalar dataType="xsd:integer">2</scalar>
                <parameter dictRef="gr:numRanks">
                    <scalar dataType="xsd:integer">1</scalar>
                <parameter dictRef="gr:numAccRanks">
                    <scalar dataType="xsd:integer">6</scalar>
                <parameter dictRef="gr:taskSize">
                    <scalar dataType="xsd:integer">20</scalar>
                <parameter dictRef="cc:runDate">
                    <scalar dataType="xsd:string">21/04/28  16:03:34</scalar>