W dniu 2009-06-17 22:34, Peter Blaha pisze:
Of course I do have the official lapw1para_lapw.
And it has a line 444 with minus signs:
@ tail = $klist - $kold - 1 # here
If I put anecho $tail,$klist,$kold
after that line it gives on my tcs (and apparently on all other WIEN2k
best wishes
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This is a good suggestion and I'll do that.
Thank's for your analysis.
Anyways, I think this problem can be solved by changing:
@ c = $a - $b - 1
with
@ c = $a - ($b - 1)
This provides correct results in both situations (is correct
mathematically and does what was expected by the author,
W dniu 2009-06-18 07:09, Peter Blaha pisze:
This is a good suggestion and I'll do that.
If my grep works fine, here's the patch:
--- wien2k_09.1.test/lapw1para_lapw 2009-06-18 09:18:07.0 +0200
+++ wien2k_09.1/lapw1para_lapw 2009-06-18 09:18:18.0 +0200
@@ -441,7 +441,7 @@
Dear friends,
I recently installed wien2k_09 on my PC having core 2 quad 2.83 GHz cpu. The
program is using only 25%cpu. Any suggestion to increase the usage of cpu.
Should I use parallel configuration to use all four cpu.
Please excuse me to ask non-conventional type of question but please
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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I recently installed wien2k_09 on my PC having core 2 quad 2.83 GHz cpu. The
program is using only 25%cpu. Any suggestion to increase the usage of cpu.
Should I use parallel configuration to use all four cpu.
Obviously yes. Provide a .machines file with four identical entries, and
use the -p
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SRC_qtl refuses to compile: Diagnosis
l2main.o: In function `l2main_':
l2main.f:(.text+0x3073): undefined reference to `zgemm_'
l2main.f:(.text+0x31a0): undefined reference to `zgemm_'
make: *** [qtl] Error 1
The OS contains /opt/intel/mkl/10.1.1.019/interfaces/blas95/source/zgemm.f90,
but I
In addition to what Stefaan said, try parallel compilation (you need a
good mpi scalapack library) and also try parallel.
For serial use in .machines
1:localnode
1:localnode
1:localnode
1:localnode
For parallel
1:localnode:4
(You may need to change localnode to whatever is relevant).
Benchmark
scalapack comes usually with the mkl
check the directory where you installed the mkl
you may also play with the number of threads (environment variable
OMP_NUM_THREADS) you allow the mkl to use
but don't use it together with parallel.
Ciao
Gerhard
Dr.
W dniu 2009-06-18 16:46, John Rundgren pisze:
I use compiler intel_for11.0.081 together with library intel_mkl10.1.1.019,
and I get the following diagnosis when I compile SRC_qtl:
l2main.f:(.text+0x3073): undefined reference to `zgemm_'
My Makefile contains the following link and library
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