# 3a) Intels own optimised BLAS (PIII, P4, Itanium) # the two most reliable packages around are presently: # 2) most desirable: get an optimized BLAS # ZHEEV (however this was with lapack 1.1 now I use lapack 2.0) # use pgf77 or pgf90 for BLAS, VASP hang up when calling # please use g77 or f77 for the compilation. # and compile the blas routines (BLAS/SRC directory) # is therefore wrong by about 1meV/atom). # libm causing small errors in the error-function (total energy # Mind that some Linux distributions (Suse 6.1) have a bug in # Hence check ***ALL**** options in this makefile very carefully # it might be required to change some of library pathes, since # The makefile was tested only under Linux on Intel platforms # any of the releases, even Athlon or PIII optimisation does # we have found no noticable performance differences between # Makefile for Portland Group F90/HPF compiler release 3.0-1, 3.1 # rewritten for gfortran under Redhat, RedHat on x86_64 and gfortran The Makefiles are for a build of vasp that includes the climbing-image NEB add-ons from University of Austin at Texas theory group (see ).įrank did a little benchmarking using the Hg job provided with VASP4: the original makefile for linux had lots of things missing and some problems with trailing EOL's and spaces. These Makefiles were created by our systems manager, Frank Bures. In case these are of use to you (or anyone else), here are two Makefiles for vasp on an x86_64 linux machine, running RedHat.
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