This is a prime example how one can benefit from using the proper
software, much more than when buying a more expensive hardware.
The speedup from 150 to 30 seconds (wall-time factor 5) on a 4-core cpu
is impressive.
Peter Blaha
Am 24.11.2021 um 13:55 schrieb David Holec:
Dear Pavel,
Many thanks again for your patience and guidance. With the
libopenblas-openmp-dev package it seems to work well!
$ ldd lapw1
linux-vdso.so.1 (0x00007ffca83d8000)
*libopenblas.so.0 => /lib/x86_64-linux-gnu/libopenblas.so.0
(0x000014563f924000) *
libgfortran.so.5 => /lib/x86_64-linux-gnu/libgfortran.so.5
(0x000014563f65c000)
libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x000014563f50d000)
libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1
(0x000014563f4e1000)
libgomp.so.1 => /lib/x86_64-linux-gnu/libgomp.so.1
(0x000014563f49f000)
libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0
(0x000014563f47c000)
libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x000014563f288000)
/lib64/ld-linux-x86-64.so.2 (0x0000145641b2d000)
libquadmath.so.0 => /lib/x86_64-linux-gnu/libquadmath.so.0
(0x000014563f23e000)
libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1
(0x000014563f223000)
libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x000014563f21d000)
and these options in siteconfig:
L Linker Flags: $(FOPT)
-L/usr/lib/x86_64-linux-gnu/openblas-openmp
R R_LIBS (LAPACK+BLAS): -lopenblas
I also get better timings now (though the TIME HAMILT are slightly
longer, but overall improvement):
$ ../x lapw1
STOP LAPW1 END
119.400u 1.937s 0:32.53 372.9% 0+0k 0+37864io 0pf+0w
$ grep HORB *output1*
test_case.output1: TIME HAMILT (CPU) = 17.3, HNS = 18.4,
HORB= 0.0, DIAG = 85.0, SYNC = 0.0
test_case.output1: TIME HAMILT (WALL) = 4.6, HNS = 5.2,
HORB= 0.0, DIAG = 22.0, SYNC = 0.0
> $ grep HORB *output1*
> test_case.output1: TIME HAMILT (CPU) = 16.3, HNS =
20.0,
> HORB = 0.0, DIAG = 125.9, SYNC = 0.0
> test_case.output1: TIME HAMILT (WALL) = 4.4, HNS =
20.0,
> HORB = 0.0, DIAG = 126.0, SYNC = 0.0
--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at
WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
