7-zip
ANSYS
- Fixing can’t load screen14 issues for ANSYS 2020-R1
- Licensing error while opening ANSYS Fluent Meshing
- Software Rendering Mode for Fluent Launcher
- Running ANSYS Workbench with Mesa OpenGL
- Failover feature “HFSS SBR+Solve” is not available. Request name hfssbr_solve does not exist in the licensing pool.
- Updating ANSYS 2023R2 License Server Information for Linux Client using the command line
- Options for ANSYS Batch Mode
ANTs
ABAQUS
- Supported Platforms for ABAQUS
- Starting up and Shutting down the ABAQUS License Server
- Editing ABAQUS FlexLM License File to control license usage
- Using the ABAQUS GUI to upgrade ABAQUS script
- Abaqus Required TCP/IP Ports
- ABAQUS Command-line Parameters
- Topology optimization using TOSCA for ABAQUS in HPC
- Issues when launching ABAQUS/CAE
- Changing License Server on ABAQUS Clients
- Configuring ABAQUS Linux Client for New License Server | Step-by-Step
Clustal Omega
CP2K
- Installing CP2K with Nvidia HPCX on Rocky Linux 8.5
- /usr/bin/ld: cannot find -liberty on Rocky Linux 8
- Errors with sirius-7.5.2 packages during installation
CPMD
- Compiling CPMD-3.17.1 with intel-13.0.1.117 and OpenMPI-1.8.3
- Compiling CPMD-3.17.1 with Intel-13.0.1.117 and iMPI-14.0.2
DCM2niix
FastX2
FreeSurfer
GAMESS
- Compiling GAMESS-v2020.2 with Intel MPI
- Building the GAMESS with Intel® Compilers, Intel® MKL and OpenMPI on Linux
Gaussian
- “Command not found” Errors encountered in Gaussian G16
- G16NBO is currently configured with only 100000000 words Errors
- Setting up NBO-7 with Gaussian-16a
- Linux Binary Gaussian 09 Installation Instructions
- Gaussian Error – $’\r’: command not found
Gold Accounting System
GROMACS
- Gromacs Error – log: Protocol “https” not supported or disabled in libcurl
- Gromacs-2020.6 and Plumed-2.7.2 with Intel-2019
- Compiling Gromacs-2019.3 with Intel 2018 MKL and AVX-512
- Compiling Gromacs-2019.3 with Intel MKL and CUDA
- Compiling Gromacs-2019.3 with Intel 2018 and MKL
- Testing compatibility of Gromacs with CUDA Drivers
- Compiling and Installing Gromacs 4.6.2 with OpenMPI and Intel on CentOS 6
- Regression Test Errors during Gromacs Compilation
- Installing Gromacs 4.0.7 on CentOS 5
- Compiling Gromacs 5.0.4 on CentOS 6
g2o
HDF5
- Compiling Parallel HDF5-1.12.0 with OpenMPI and GCC6
- Compiling HDF5-1.8.17 with Intel-15.0.6 and Intel-MPI-5.0.6
Julia Programming Language
- Running Parallel Run with Julia-1.5.3
- Installing Julia Programming Language on CentOS 7
- Compiling MPI.jl with Intel MPI
- Installing Julia-1.8.4 and ITensor
LAMMPS (RHEL 6/7/8)
- Error: Too many elements extracted from the MEAM Library on LAMMPS
- No MEAM parameter file in pair coefficients Errors in LAMMPS
- voro++.hh: No such file or directory during compilation of lammps with voronoi
- Compiling LAMMPS-15Jun20 with GNU 6 and OpenMPI 3
- Compile LATTE package for LAMMPS using Intel Compilers
- LAMMPS Tools and Packmol with Intel Fortran
- Compiling LAMMPS-14May16 with Intel-15.0.6 and Intel-MPI-5.0.3
- Compiling LAMMPS-7Dec2015 with OpenMPI and GNU
- Compiling USER-GFMD to LAMMPS-10Mar21 with OpenMPI and GNU
- Building LAMMPS using CMAKE with OpenMPI on Rocky Linux 8
Leptonica
LIGGHTS
MATLAB
- Managing MATLAB Users using MLM options for FlexLM
- Increasing JavaMemHeapMax for MATLAB on CentOS
- Testing for license checkout for MATLAB_Distrib_Comp_Engine
NWChem
- Compiling with NWChem-6.8 with Intel MPI 2018u3
- Compiling with NWChem-6.6 with Intel MPI-5.0.3
- Installing NWChem 6 with OpenMPI, Intel Compilers and Intel MKL on CentOS 5
- Installing NWChem 5 with OpenMPI, Intel Compilers and MKL and CentOS 5.x
Octopus
- Basic Configuration of Octopus 4.1.2 with OpenMPI on CentOS 6
- Basic Configuration of Octopus 5.0.0 with OpenMPI on CentOS 6
OpenFOAM
- Compiling OpenFOAM-9 with Third-Party-9 with Intel MPI on CentOS 7
- Compiling OpenFOAM-7 with Third-Party-7 with Intel MPI on CentOS 7
- Compiling OpenFOAM-5.0 with Intel-MPI
ORCA
Open-Source on CentOS 7
- Compiling STAR 2.7 with Intel Compiler 2018 on CentOS 7
- Compile gdal-2.4.3 on CentOS 7
- Compiling BoltzTraP-1.2.5 with GNU
- Compile StringTie on CentOS 7.6
- Installing SAMtools on CentOS 7
- Compiling tesseract-5.0 on CentOS 7
- Installing SPECFEM3d with GNU and OpenMPI
- Installing SCons-3.1.2 with Intel Python Distribution
- No rule to make target /usr/include/sgidefs.h, needed by `surf.o’
- Compiling airss-0.9.1 with GNU
- Compiling KALDI with OpenMPI and MKL
- Compiling flac-1.3.3 with GNU 6.5
Open-Source on CentOS 5/6
- Compiling adaptive Poisson-Boltzmann Solver (APBS) on CentOS 5
- Compiling AMBER 10 with Intel XE Compiler and Intel MKL 10
- Installing ALPS 2.0 from source on CentOS 5
- Compiling and Installing GAP System for Computational Discrete Algebra
- Compiling and Installing Meep-1.2.1 on CentOS 6 and OpenMPI
- Installing HTseq for python 26 for CentOS 6
- Compiling SQLite 3.8.1 on CentOS 5
- Compiling gnuplot 4.6.4 on CentOS 5
- Compiling Java 7 on CentOS 5 and 6
- Compling ANTLR 2.7.7 on CentOS 6
- Compiling GSL/4.1 from GIT on CentOS 5
- Installing and Compiling Mankai Common Lisp on CentOS 5
- Compiling udunits-2.1.24 on CentOS 6
- Installing Berkeley UPC on CentOS 6 and GNU-4.8
- Compiling and Installing mfix-2016.1
- Compiling FDS-SMV with Intel MPI-5.0.3 on CentOS 6
- Compiling NAMD-2.11 with Intel 2013-SP1 and iMPI 4.1.3 and FFTW-2.1.5
- Compiling Relion with Intel Compilers-15.0.6 and Intel MPI-5.0.3
- Compiling MEEP with Intel-15.0.6, Intel-MPI 5.0.3 and HDFT-1.8.17
- Compiling SWIG-3.0.12 on CentOS 6
- Installing OpenCV on CentOS 6 on yum
- Compiling Wannier90-2.1.0 with Intel-MPI 5.1.3
Other Applications
Quantum Espresso
- Compiling Quantum ESPRESSO-7.2 with Intel-2023.1 on Rocky Linux 8
- Compiling Quantum ESPRESSO-6.7.0 with BEEF and Intel MPI 2018 on CentOS 7
- Compiling Quantum ESPRESSO-6.5.0 with Intel MPI 2018 on CentOS 7
- Compiling Quantum ESPRESSO-2.4.0 with Intel Parallel Studio 2016 on CentOS 6
Paraview
PLUMED
R
- Compiling R-3.0.2 on CentOS 5
- Compiling R-3.4.2 on CentOS 6 with GNU
- Installing rgdal_1.4-8.tar.gz with R-3.6.0 on CentOS 7
- Installing the Seurat Package on R-3.6.2
- Installing DiffBind for R-3.6.2
- Installing R-Studio on CentOS-7
- Resolving GNU MP not found on CentOS 7
- Resolving r.Java is not found (attached, “rJavaError”) on R-4.1.0
Rust
Scalapack
VASP
- Compiling VASP-5.4.4 with Intel MPI-5.0.3
- Compiling VASP-5.2.12 with Intel MPI-5.0.3
- Compiling VTST Tools with VASP-5.3.5
- Compiling VASP 5.3.3 with OpenMPI 1.6.5 and Intel 12.1.5
- Compiling VASP.6.3.0 with GPGPU Capability using Nvidia HPC-SDK on Rocky Linux 8.5
- Interesting Issues and Resolution for VASP
- Compiling VASP.6.3.0 using Nvidia hpcx, gcc-12.3 and MKL on Rocky Linux 8.7
- Configuring VTST with VASP-6.4.2 with Intel 2023.1
- No rule to make target `pyamff_fortran/*.f90′, needed by `pyamff_fortran/*.o’.
- Installing VASP-6.4.2 with Intel-2023.1
VMD
X-Windows