Here are provided several test results for the VASP code version 6.2.1 on Karolina supercomputer (karolina.it4i.cz) at IT4Innovations, VSB - Technical University of Ostrava, Czech Republic (it4i.cz) compiled with different compilers, compiler options, and numerical libraries. Tests have been done for two small systems (folders SMALL-1 and SMALL-2), and two average systems (folders AVERAGE-1 and AVERAGE-2). VASP-6.2.1-TEST-KAROLINA
Note (GPU cards are the same type as on Karolina supercomputer at IT4Innovations) The advance of computing power has opened new perspectives of computational materials design. Accurate predictions of the intrinsic physical properties are routinely obtained by performing ab-initio simulations at the atomistic level. These calculations, however, have severe restrictions on the size and temporal evolution of the systems. Finite-temperature properties of nano- and meso-scale systems (104 to 107 atoms) are simulated via classical Molecular... Read More
Compilation In order to run the OpenACC port of VASP 6, it must be compiled with NVIDIA's HPC-SDK toolkit. On IT4I systems, this toolkit is available within the NVHPC module. Version 20.9 of the HPC-SDK is the latest officially confirmed version to work with VASP 6.x.x, but I've had a good experience even with version 21.2. VASP wiki provides a makefile.include either for OpenMP version or for serial MKL version. The OpenMP version should provide... Read More
We wanted to see how well does VASP 5.4.4 scales on CPU Nodes at Salomon and Barbora supercomputers at IT4Innovations National supercomputing center in Ostrava, Czech republic. Those clusters in question are both x86, Intel-based CPU clusters. Though Barbora has 8 nodes with 4x Tesla V100 each, those will not be a subject of this test. Salomon has 24 cores per node in two sockets, Barbora has 36 nodes per node in the same configuration.... Read More
Poster Singularity poster from 4th user conference at IT4Innovations This page will be continuously updated.
1) For running VNC on cluster ssh -i id_rsa -L 5999:localhost:5999 user@loginN.cluster.it4i.cz -X where id_rsa is your id_rsa for accounts on IT4I clusters and N is number from 1-4 depending how many login nodes appropriate cluster has. 2) Here two options: a) for the very first time, b) for second and other time with that one forgets to kill VNC server... 2a) Running VNC server for the very first time VNCpasswd and give password... needed... Read More
CUDA is a parallel computing platform and programming model developed by NVIDIA for general computing on graphical processing units (GPUs). With CUDA, developers can dramatically speed up computing applications by harnessing the power of GPUs. The CUDA Toolkit from NVIDIA provides everything you need to develop GPU-accelerated applications. The CUDA Toolkit includes GPU-accelerated libraries, a compiler, development tools and the CUDA runtime. The CUDA container images provide an easy-to-use distribution for CUDA supported platforms and... Read More