Re: [Wien] compiling error of lapw1_mpi

2019-06-14 Thread Peter Blaha
Yes, I can confirm this simple fix. The new corrected version is on the web. Regards On 6/14/19 2:41 PM, Pavel Ondračka wrote: The first option how to fix this is to compile with ELPA (which I would recommend anyway as it is much faster). To fix the compilation you can move the definitions

Re: [Wien] compiling error of lapw1_mpi

2019-06-14 Thread Pavel Ondračka
The first option how to fix this is to compile with ELPA (which I would recommend anyway as it is much faster). To fix the compilation you can move the definitions outside the ifdef ELPA block, i.e., change line number 12 in seclr4.F from: NPE, myrowhs, mycolhs,ictxt,ictxtall, NBELW_PARA, & to

Re: [Wien] compiling error of lapw1_mpi

2019-06-14 Thread Wien2k User
YES, we have compiling lapw1_mpi just with intel MPI without ELPA Le ven. 14 juin 2019 à 11:21, Pavel Ondračka a écrit : > I'll make a guess that this is with MPI but without ELPA? > > The DLCOLHS and the others are defined inside "#ifdef ELPA" block > > #ifdef ELPA >

Re: [Wien] compiling error of lapw1_mpi

2019-06-14 Thread Pavel Ondračka
I'll make a guess that this is with MPI but without ELPA? The DLCOLHS and the others are defined inside "#ifdef ELPA" block #ifdef ELPA lcolhs, dlcolhs, elpa_switch, scala_switch, elpa_mem_default #else but used also in "#ifdef parallel" blocks (specifically the one

Re: [Wien] WIEN2k Version 19.1

2019-06-14 Thread Laurence Marks
While splitting it in two might work, you are relying upon variables such as $ELPAROOT only being a certain length, so there is the possibility that it might still break. A code such as (schematically) cp Makefile.orig Makefile.tmp1 for i in FOPT FPOPT ... do A=_${i}_ B=\$I sed s/$A/$B/

Re: [Wien] WIEN2k Version 19.1

2019-06-14 Thread Gavin Abo
FYI, it looks like the string cannot go much longer than from "sed -e "s^_FOPT_^$FOPT^" < Makefile.orig" to "sed -e "s^_ELPA_LIB_^$ELPA_LIB^"". If you can split the string in half over two alias, then that would likely allow csh to work on Ubuntu 18.04.2 just fine:

Re: [Wien] WIEN2k Version 19.1

2019-06-14 Thread Laurence Marks
I did a little checking on the web, and this appears to be a not uncommon issues, e.g. Google "csh word too long bug". The link at https://stackoverflow.com/questions/32781476/linux-how-to-solve-word-too-long-in-suse10-os and some others indirectly provide ways which could be used to determine

Re: [Wien] compiling error of lapw1_mpi

2019-06-14 Thread Peter Blaha
Sorry, but I cannot reproduce this. On 6/14/19 1:10 AM, Wien2k User wrote: Dear Prof. P. Blaha I got this error when compiling lapw1_mpi with  mpiifort intel cluster edition 2018 seclr4_tmp_.F(520): error #6404: This name does not have a type, and must have an explicit type.   [DLCOLHS]  

Re: [Wien] WIEN2k 19.1 siteconfig libxc

2019-06-14 Thread Peter Blaha
I could verify the problem. The updated fixed siteconfig_lapw will be on the web soon. On 6/14/19 7:21 AM, Gavin Abo wrote: The siteconfig_lapw script of 19.1 seems to have an issue where lib is missing in the libxc path. In siteconfig_lapw, lines 1097-1099 are:   set tmp_xc =

Re: [Wien] WIEN2k Version 19.1

2019-06-14 Thread Peter Blaha
I'm aware of the basic problem. The point is: Ubuntu (any other Linux system ??) does not set this link making csh and tcsh the same. Should we therefore change all scripts to /bin/tcsh ??? Would there be some Linux systems where this would introduce problems (with their default

Re: [Wien] WIEN2k Version 19.1

2019-06-14 Thread Gavin Abo
If you are not seeing the error, do you may have a system where csh is symoblic link to tcsh like in the past post at: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01979.html As mentioned in my past post at:

Re: [Wien] WIEN2k Version 19.1

2019-06-14 Thread Peter Blaha
This is a difficult problem, since it seems to be specific to Ubuntu and I cannot verify/reproduce/fix it on my Linux versions. While the fix to change csh to tcsh (in the first line of siteconfig_lapw) is "trivial", I'd be more interested to "understand" and "fix" the "word too long"

Re: [Wien] Erro in compiling lapw0 and lapw0_mpi

2019-06-14 Thread Peter Blaha
This is due to a mistake in SRC_lapw0/Makefile.orig edit this file and replace xcpot1q.o by xcpot1Q.o This change must be done 3 times. A new fixed version will be on the web soon. Thanks. On 6/14/19 1:23 AM, Wien2k User wrote: Dear Prof. P. Blaha I got this error when compiling lapw0