[CP2K:9313] Re: error in qs_ks_methods.F depending on number of cores (intel compiler)
ljoly... at gmail.com
Fri Aug 18 08:08:04 CEST 2017
I only compiled the psmp version. Here is the arch file I used.
2017-08-17 21:04 GMT+02:00 <ganta.pra... at gmail.com>:
> hi can u post your working arch file for Linux-x86-64-intel-host.popt and
> Linux-x86-64-intel-host.psmp. I am trying to compile 4.1 version and I could
> not able to set the directory paths and library paths properly. I will be of
> great reference for me to write my arch file. I am trying to install on a
> On Thursday, January 19, 2017 at 3:51:03 PM UTC+1, Laurent Joly wrote:
>> Dear all,
>> I've been trying to compile CP2K 4.1 (I also tried with the 3.0 version)
>> using the intel compiler version 2017.1.132.
>> I used the Linux-x86-64-intel-host.popt and Linux-x86-64-intel-host.psmp
>> arch files, and I had to modify the Linux-x86-64-intel-mic.psmp file
>> following the instructions of the intel mkl link line advisor:
>> https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor to
>> make it work:
>> $ diff Linux-x86-64-intel-mic.psmp.backup Linux-x86-64-intel-mic.psmp
>> < $(MKLROOT)/lib/intel64/libmkl_core.a \
>> < -Wl,--end-group \
>> < $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a
>> > $(MKLROOT)/lib/intel64/libmkl_core.a \
>> > $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a \
>> > -Wl,--end-group
>> Then I had to run: ulimit -s unlimited in order to get rid of segmentation
>> faults, and finally it worked... on 16 cores, but as soon as I tried to
>> increase the number of cores I got this error message:
>> KS energy is an abnormal value (NaN/Inf).
>> I enclose the complete output. Do you have some ideas on what could be the
>> Best regards,
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