Plumed2 error during CP2K build

Jerry Tanoury

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Jul 29, 2019, 10:20:45 AM7/29/19

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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

error.out

intel.popt

Krack Matthias (PSI)

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Jul 29, 2019, 10:40:34 AM7/29/19

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Hi Jerry

The regression tester work with plumed version 2.4.1 including the one your arch file is based on.

Best regards

Matthias

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Matthias Krack

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Jul 29, 2019, 12:07:48 PM7/29/19

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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: cp...@googlegroups.com <cp...@googlegroups.com> On Behalf Of Jerry Tanoury
Sent: Montag, 29. Juli 2019 16:21
To: cp2k <cp...@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

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Jerry Tanoury

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Jul 30, 2019, 1:41:32 PM7/30/19

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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: cp...@googlegroups.com <cp...@googlegroups.com> On Behalf Of Jerry Tanoury
Sent: Montag, 29. Juli 2019 16:21
To: cp2k <cp...@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

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Krack Matthias (PSI)

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Jul 31, 2019, 3:43:14 AM7/31/19

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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.

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Jerry Tanoury

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Jul 31, 2019, 5:51:59 AM7/31/19

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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

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/FCDF8CAC6EF2504E85F16873A7DF161A4E9BA534%40MBX114.d.ethz.ch.

error.out

intel.popt

Plumed.inc.static

Krack Matthias (PSI)

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Jul 31, 2019, 6:13:33 AM7/31/19

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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

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Jerry Tanoury

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Aug 9, 2019, 12:16:28 PM8/9/19

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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:

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/5e7e9890-557c-48f9-b0d2-6c71cb0d57e1%40googlegroups.com.

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intel.popt

Krack Matthias (PSI)

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Aug 9, 2019, 1:53:20 PM8/9/19

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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

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Makefile.conf

config.log

Jerry Tanoury

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Aug 9, 2019, 4:09:30 PM8/9/19

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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

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