12:37:26 -0700
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Some interesting observation with runsp_lapw -so
-orbon Mac OSX
Your statement in lapwso.f never runs:
! find out whether orb potential should be added (iorbpot=1)
if(iunit.eq.12
] Some interesting observation with runsp_lapw -so
-orbon Mac OSX
Your statement in lapwso.f never runs:
! find out whether orb potential should be added (iorbpot=1)
if(iunit.eq.12)then
iorbpot=1
endif
It gets skipped over by the goto 11 in:
DO 10 I = LEN(fname), 1, -1
observation with runsp_lapw -so
-orbon Mac OSX
Your statement in lapwso.f never runs:
! find out whether orb potential should be added (iorbpot=1)
if(iunit.eq.12)then
iorbpot=1
endif
It gets skipped over by the goto 11 in:
DO 10 I = LEN(fname), 1, -1
] Some interesting observation with runsp_lapw -so
-orbon Mac OSX
Your statement in lapwso.f never runs:
! find out whether orb potential should be added (iorbpot=1)
if(iunit.eq.12)then
iorbpot=1
endif
It gets skipped over by the goto 11 in:
DO 10 I = LEN(fname), 1, -1
list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: Sun, 23 Dec 2012 09:24:54 +0100
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Some interesting observation with runsp_lapw -so
-orbon Mac OSX
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Some interesting observation with runsp_lapw -so
-orbon Mac OSX
Hi Peter,
The way you suggested is the best.
Since iorbpot is already defined in MODULE orb, we don't have to make
any
change to modules.f
Your statement in lapwso.f never runs:
! find out whether orb potential should be added (iorbpot=1)
if(iunit.eq.12)then
iorbpot=1
endif
It gets skipped over by the goto 11 in:
DO 10 I = LEN(fname), 1, -1
IF (fname(I:I) .EQ. '.') THEN
IF
at zeus.theochem.tuwien.ac.at [wien-bounces at
zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Gavin Abo [gsabo at
crimson.ua.edu]
Gesendet: Montag, 24. Dezember 2012 20:37
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Some interesting observation with runsp_lapw -so -orbon
Mac OSX
Your
mailto:wien at zeus.theochem.tuwien.ac.at
Date: Sat, 22 Dec 2012 07:57:15 +
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
mailto:wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Some interesting observation with runsp_lapw -so -orbon
Mac OSX
Dear Peter
at
zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Some interesting observation with runsp_lapw -so -orbon
Mac OSX
I suggest adding an inquire statement to see what are the properties of the
files, e.g. record length etc. this may lead nowhere but might if OSX had some
unusual file defaults
+
To: A Mailing list for WIEN2k users wien at
zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Some interesting observation with runsp_lapw -so -orbon
Mac OSX
Dear Peter, Lawrence, and Gavin,
It seems I finally got a solution to this issue
at
zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Some interesting observation with runsp_lapw -so -orbon
Mac OSX
Yes, FPOPT is for mpi parallel not serial.
For serial, you need for fftw3:
O Compiler options:-free -mp1 -prec-div -pc80 -pad -align -traceback
-DFFTW3
R
for WIEN2k users
wien at zeus.theochem.tuwien.ac.at
Date: Tue, 18 Dec 2012 07:55:08 +0100
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Some interesting observation with runsp_lapw -so
-orbon Mac OSX
Of course SO breaks cubic symmetry and reduces
-
From: Peter Blaha pblaha at theochem.tuwien.ac.at
Date: Thu, 20 Dec 2012 10:11:06 +0100
To: Jian-Xin Zhu jxzhu at lanl.gov
Subject: Re: [Wien] Some interesting observation with runsp_lapw -so
-orbon Mac OSX
Seems to be some compiler bug. Always possible (and of course of
interest
: Peter Blaha pblaha at theochem.tuwien.ac.at
Date: Thu, 20 Dec 2012 10:11:06 +0100
To: Jian-Xin Zhu jxzhu at lanl.gov
Subject: Re: [Wien] Some interesting observation with runsp_lapw -so
-orbon Mac OSX
Seems to be some compiler bug. Always possible (and of course of
interest for other mac
Subject: Re: [Wien] Some interesting observation with runsp_lapw -so
-orbon Mac OSX
A comment that may or may not be related to the problem:
It looks like you are using serial mode with the fftpack. Did you try
the Wien2k 12.1 patches to fft_modules.F and vresp.F on the mailing list
(http
Yes, FPOPT is for mpi parallel not serial.
For serial, you need for fftw3:
O Compiler options:-free -mp1 -prec-div -pc80 -pad -align
-traceback -DFFTW3
R R_LIB (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread
-lmkl_core -liomp5 -lpthread -L/opt/local/fftw3/lib/ -lfftw3
This
with runsp_lapw -so -orbon
Mac OSX
Yes, FPOPT is for mpi parallel not serial.
For serial, you need for fftw3:
O Compiler options:-free -mp1 -prec-div -pc80 -pad -align -traceback
-DFFTW3
R R_LIB (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
-liomp5 -lpthread -L/opt/local
Reply-To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Date: Thu, 20 Dec 2012 11:54:37 -0700
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Some interesting observation with runsp_lapw -so
-orbon Mac OSX
Yes, FPOPT is for mpi
wien at zeus.theochem.tuwien.ac.at
mailto:wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Some interesting observation with runsp_lapw
-so -orbon Mac OSX
Yes, FPOPT is for mpi parallel not serial.
For serial, you need for fftw3:
O Compiler
You're right. //I thought is might be fixed, but its free-format. I
overlooked -FR, which is the same as -free.
On 12/20/2012 9:56 PM, Zhu, Jianxin wrote:
Gavin,
We should not do that.
Files like modules.f are in free format although they have the file
extension .f.
Thanks,
Jianxin
at zeus.theochem.tuwien.ac.at
Date: Mon, 17 Dec 2012 07:59:04 +0100
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Some interesting observation with runsp_lapw -so
-orbon Mac OSX
I do not have a Mac, so cannot test it. But:
does the $SCRATCH directory
at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Some interesting observation with runsp_lapw -so
-orbon Mac OSX
Of course SO breaks cubic symmetry and reduces symmetry. You MUST use
symmetso during
initso.
However, it is not necessary to change from F to P symmetry and introduce
4 atoms, unless you want to introduce
at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Some interesting observation with runsp_lapw -so
-orbon Mac OSX
I do not have a Mac, so cannot test it. But:
does the $SCRATCH directory exist ?
what gives: ls -alsrp $SCRATCH
do you see the vectorup/dn file generated by lapw1 ?
...4312510 Dec 17 08:32
+0100
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Some interesting observation with runsp_lapw -so
-orbon Mac OSX
I do not have a Mac, so cannot test it. But:
does the $SCRATCH directory exist ?
what gives: ls -alsrp $SCRATCH
do you see
for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Some interesting observation with runsp_lapw -so
-orbon Mac OSX
I have another guess, also I'm not sure if it fixes the problem. It
could be that some long pathnames get truncated:
When reading the filnames which are stored
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