©2001 by P. Blaha, K. Schwarz and J. Luitz
At present the ifort compiler from Intel, together with their mkl-library (for
BLAS, LAPACK and SCALAPACK) is the recommended option for
compilation of WIEN2k. We supply various templates and linking options for the
different ifort compiler versions with the latest WIEN2k-version. Still
problems can occur due to either very old compiler/mkl-versions or a very
recent one, not yet supported. In addition they can differ due to 32 or 64
bit versions, different mpi-installation,....
Unfortunately, Intel seems to
change the names of their libraries from version to
version, thus the most recent ifort version may not be supported yet.
- Intel provides an "Intel® Math Kernel Library Link Line
Advisor" for their latest version.
- G.Fecher provided an extra link-page for WIEN2k
- Some hints when compilation errors occur due to old ifort/mkl versions:
- W2kinit.F: older mkl versions do not have "mkl_vml.fi". Comment the lines
with "include 'mkl_vml.fi'" and "oldmode = vmlsetmode( IOR(VML_HA,
- SRC_lapw1: hamilt.F: the routine vzcis might not be present in old
mkl. Comment this line and uncomment all lines containing "help_tmpcos"
- SRC_lapw2: cfft3.F and gaunt.f: in older ifort versions "functions sqrt,
cos,.. are not allowed in PARAMETER statements". Comment them out and
uncomment older DATA statements.
- SRC_mixer: similar problems as in lapw1, but no fix included in the code.
Revome -DINTEL_VML from the Makefile.
PS: When you find representative compiling/linking options for a Compiler,
please send it to me (include specifications about the compiler).