FCLFLAGS = -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -lstdc++
Check the bin directory for the executables:
ls bin/
You should see:
Has anyone successfully built VASP 5.4.4 with OpenMPI + GCC 13 and OpenBLAS? I ran into undefined reference to sgemm_ even after linking OpenBLAS. Any working makefile.include would be appreciated.
System info for reference:
Let me know if you need my full makefile.include.
The digital sun had barely risen over the cluster when Dr. Elena Rostova stared down at her terminal. On her desk sat the holy grail of her research group: a pristine, licensed archive named vasp.5.4.4.pl2.tgz.
As a materials scientist, Elena knew that the Vienna Ab initio Simulation Package (VASP) was the master key to unlocking the quantum secrets of new battery materials. But as any computational researcher knows, downloading the source code is only five percent of the battle. The remaining ninety-five percent is a rite of passage known as compilation. The Descent into the /arch Archive
Elena began by unpacking the tarball. She navigated into the directory, watching hundreds of .F and .F90 files stream past her screen. She knew her first and most critical quest was to locate a functional makefile.include. vasp 5.4.4 installation
She ventured into the /arch folder, a virtual graveyard and museum of past system configurations. There lay the templates: makefile.include.linux_intel makefile.include.linux_gfortran
Specialized recipes for grand supercomputers long forgotten.
Knowing that her university cluster relied heavily on the Intel oneAPI stack, she grabbed the linux_intel template and copied it to the root directory. The Syntax Sins of the Past
Opening the file, Elena began mapping out her environment. She checked her paths. mpiifort and mkl were loaded and ready to go. But VASP 5.4.4 was a creature of a slightly different era, and a known phantom haunted its setup. You should see:
Has anyone successfully built VASP 5
She scrolled down to the compiler flags. There it was: -openmp.
Elena smiled faintly. Modern Intel compilers had long since deprecated that flag in favor of -qopenmp. With a quick keystroke, she added the missing 'q', dodging a fatal compilation error before it could even manifest. The Summoning of the Binaries
Taking a deep breath, Elena typed the command that would put the server's processors to the ultimate test: make -j 8 all
The terminal instantly came alive. The screen became a scrolling matrix of green and white text as the compiler chewed through the vast Fortran source files. Elena stepped away to pour a much-needed cup of coffee. Build your own VASP 5 - Rosen Center for Advanced Computing System info for reference:
