environment ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
Template attributes ​
| Attribute | Value |
|---|---|
| source | GronOR cml |
| id | environment |
| xml:base | environment.xml |
Input ​
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 ​
xml
<comment class="example.output" id="environment">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">GronOR</scalar>
</parameter>
<parameter dictRef="cc:programVersion">
<scalar dataType="xsd:string">21.00</scalar>
</parameter>
<parameter dictRef="cc:programSubversion">
<scalar dataType="xsd:string">under active development</scalar>
</parameter>
<parameter dictRef="cc:executable">
<scalar dataType="xsd:string">/home/qq/coen/gronor/build/bin/gronor</scalar>
</parameter>
<parameter dictRef="cc:hostName">
<scalar dataType="xsd:string">maginet206</scalar>
</parameter>
<parameter dictRef="cc:numProc">
<scalar dataType="xsd:integer">24</scalar>
</parameter>
<parameter dictRef="gr:numProcGPU">
<scalar dataType="xsd:integer">2</scalar>
</parameter>
<parameter dictRef="gr:numRanks">
<scalar dataType="xsd:integer">1</scalar>
</parameter>
<parameter dictRef="gr:numAccRanks">
<scalar dataType="xsd:integer">6</scalar>
</parameter>
<parameter dictRef="gr:taskSize">
<scalar dataType="xsd:integer">20</scalar>
</parameter>
<parameter dictRef="cc:runDate">
<scalar dataType="xsd:string">21/04/28 16:03:34</scalar>
</parameter>
</parameterList>
</module>
</comment>