[CP2K-user] [CP2K:12077] Plumed2 error during CP2K build

Jerry Tanoury jerryt... at gmail.com
Fri Aug 9 20:09:30 UTC 2019
Previous message (by thread): [CP2K-user] [CP2K:12077] Plumed2 error during CP2K build
Next message (by thread): [CP2K-user] Printing wfn in MD
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
Thank you Matthias.  So, you compiled PLUMED2 with Intel/MKL 18.0.4 and 
CP2K with Intel/MKL 19.0.3.  I used 19.0.3 for both.  You also were running 
a newer version of gcc than me (7.4.0 vs. 4.8.5).  Those differences could 
have been the source of my challenges.

On to computing!

Jerry

On Friday, August 9, 2019 at 1:53:20 PM UTC-4, Matthias Krack wrote:
>
> Hi Jerry
>
>  
>
> Great, that you could get it working, eventually. The Makefile.conf and 
> config.log files from a PLUMED 2.5.2 build using Intel/MKL 18.0.4 are 
> attached.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From:* c... at googlegroups.com <javascript:> <c... at googlegroups.com 
> <javascript:>> *On Behalf Of *Jerry Tanoury
> *Sent:* Freitag, 9. August 2019 18:16
> *To:* cp2k <c... at googlegroups.com <javascript:>>
> *Subject:* Re: [CP2K:12077] Plumed2 error during CP2K build
>
>  
>
> Hi Matthias,
>
> I was finally able to get a successful build of CP2K with PLUMED 2.5.2 
> using the shared library (libplumed.so).  All attempts to build with static 
> PLUMED2 libraries did not work. I'm not sure if the static build issues is 
> a result of how I built PLUMED2????  Would you be able to share your 
> Makefile.conf or config.log file(s) that you used to build PLUMED2.  
>
>  
>
> My successful arch file is attached.
>
>  
>
> Thank you for the help and best regards,
> Jerry
>
>
>
> On Wednesday, July 31, 2019 at 6:13:33 AM UTC-4, Matthias Krack wrote:
>
> Hi Jerry
>
>  
>
> The line with PLUMED_DEPENDENCIES is still commented in your arch file:
>
> #LIBS      = $(PLUMED_DEPENDENCIES) -lgsl -ldl -lgslcblas -lz
>
> LIBS       = $(LIBXC_LIB)/libxcf03.a $(LIBXC_LIB)/libxc.a
>
>  
>
> Try instead:
>
> LIBS       = $(PLUMED_DEPENDENCIES) -lgsl -ldl -lgslcblas -lz
>
> LIBS      += $(LIBXC_LIB)/libxcf03.a $(LIBXC_LIB)/libxc.a
>
>  
>
> Best regards
>
>  
>
> Matthias
>
>  
>
> *From:* c... at googlegroups.com <c... at googlegroups.com> *On Behalf Of *Jerry 
> Tanoury
> *Sent:* Mittwoch, 31. Juli 2019 11:52
> *To:* cp2k <c... at googlegroups.com>
> *Subject:* Re: [CP2K:12016] Plumed2 error during CP2K build
>
>  
>
> Hi Matthias,
>
> The files are posted below.  I think the problem is with my plumed2 
> install, but I'm having trouble tracking down the issue.
>
>  
>
> Thank you so much for the help.
>
>  
>
> Jerry
>
>  
>
> On Wed, Jul 31, 2019 at 3:43 AM Krack Matthias (PSI) <mat... at psi.ch> 
> wrote:
>
> Hi Jerry
>
>  
>
> Can you post your arch file, the content of 
> “plumed/2.5.2/lib/plumed/src/lib/Plumed.inc.static” (which contains the 
> definition of PLUMED_DEPENDENCIES), and the error log again. 
>
>  
>
> Best regards
>
>  
>
> Matthias
>
>  
>
> *From:* c... at googlegroups.com <c... at googlegroups.com> *On Behalf Of *Jerry 
> Tanoury
> *Sent:* Dienstag, 30. Juli 2019 19:42
> *To:* cp2k <c... at googlegroups.com>
> *Subject:* Re: [CP2K:12013] Plumed2 error during CP2K build
>
>  
>
> Thank you Matthias.  I built plumed-2.5.2 using 
> "--prefix=/cluster/home/tanoury/plumed-2.5.2 CC=mpiicc FC=mpiifort 
> CXX=mpiicpc LIBS=-mkl", updated my arch file to fix LIBS, but got the same 
> error messages and a failed install.
>
>  
>
> Am I missing something in my plumed2 install??
>
>  
>
> Best regards,
> Jerry
>
> On Monday, July 29, 2019 at 12:07:48 PM UTC-4, Matthias Krack wrote:
>
> PS: The current trunk CP2K version links also with plumed 2.5.2 cleanly. 
> Check your arch file, since you commented the first line starting with 
> LIBS. Make sure that libplumed.a.is included in the link step.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>
> On Monday, 29 July 2019 16:40:34 UTC+2, Matthias Krack wrote:
>
> Hi Jerry
>
>  
>
> The regression tester work with plumed version 2.4.1 including the one 
> your arch file is based on.
>
>  
>
> Best regards
>
>  
>
> Matthias
>
>  
>
> *From:* c... at googlegroups.com <c... at googlegroups.com> *On Behalf Of *Jerry 
> Tanoury
> *Sent:* Montag, 29. Juli 2019 16:21
> *To:* cp2k <c... at googlegroups.com>
> *Subject:* [CP2K:12000] Plumed2 error during CP2K build
>
>  
>
> Dear Forum,
>
>  
>
> I am building CP2K using commit dba3465 from the dashboard, but I'm 
> getting the following Plumed2 related error in the attached file.  I have 
> also attached my arch file.  I greatly appreciate any help on fixing this.
>
>  
>
> Best regards,
>
> Jerry
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to c... at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/c45aaed5-64cb-4760-b6bb-ac688fda2813%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/c45aaed5-64cb-4760-b6bb-ac688fda2813%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to c... at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/5e7e9890-557c-48f9-b0d2-6c71cb0d57e1%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/5e7e9890-557c-48f9-b0d2-6c71cb0d57e1%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to c... at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/FCDF8CAC6EF2504E85F16873A7DF161A4E9BA534%40MBX114.d.ethz.ch 
> <https://groups.google.com/d/msgid/cp2k/FCDF8CAC6EF2504E85F16873A7DF161A4E9BA534%40MBX114.d.ethz.ch?utm_medium=email&utm_source=footer>
> .
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to c... at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/CANa_qpFSfYpJP7YTHnmtpb9kWiiZvcwPQqoEnZA9cgAsEg5%3Dag%40mail.gmail.com 
> <https://groups.google.com/d/msgid/cp2k/CANa_qpFSfYpJP7YTHnmtpb9kWiiZvcwPQqoEnZA9cgAsEg5%3Dag%40mail.gmail.com?utm_medium=email&utm_source=footer>
> .
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to c... at googlegroups.com <javascript:>.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/cd26e531-40a0-4883-8ddf-2eb16fe68858%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/cd26e531-40a0-4883-8ddf-2eb16fe68858%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190809/e3507af5/attachment.htm>
Previous message (by thread): [CP2K-user] [CP2K:12077] Plumed2 error during CP2K build
Next message (by thread): [CP2K-user] Printing wfn in MD
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
More information about the CP2K-user mailing list