problem with cp2k parallel version

Alfio Lazzaro alfio.... at
Tue May 22 13:59:26 UTC 2018

Well, cp2k 4.1 is quite old... At this point, I don't remember which flags 
are still valid for that and for ICC 16!

This is somehow a clean arch file, but I cannot test it:

INTEL_INC = $(INTEL_MKL)/include/fftw
INTEL_LIB = $(INTEL_MKL)/lib/intel64

CC = mpiicc
FC = mpiifort
LD = mpiifort
AR = xiar -r

FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -O2 -xHost -fpp -free -unroll
LDFLAGS = $(FCFLAGS) -static-intel
LIBS = -L ${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group 
${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group 
-lpthread -lm -ldl

Another solution would be to put TRACE in the GLOBAL section in the input 
file and see where the execution is hanging...


Il giorno martedì 22 maggio 2018 15:28:58 UTC+2, stp... at ha 
> Hi Alfio
> Many thanks for your reply I am using cp2k4.1 and  intel-2016.2.181 as 
> compiler. The 2017 version of MKL library was buggy. Please which are the 
> old flags in the arch file.
> Regards
> On Tuesday, May 22, 2018 at 2:18:50 PM UTC+2, Alfio Lazzaro wrote:
>> Hello,
>> could you check which compiler version are you using? Some Intel compiler 
>> versions are buggy. Take a look at: 
>> Then, which version of the CP2K are you using? You have some pretty old 
>> flags in your arch file...
>> Best regards,
>> Alfio
>> Il giorno martedì 22 maggio 2018 13:58:52 UTC+2, stp... at ha 
>> scritto:
>>> Dear All
>>> I have a problem with cp2k_popt. when I submit a job on our cluster, it 
>>> will stop writing output after 35 MD steps ( while I asked for 2000)  while 
>>> the cluster server shows that the job is still running. Moreover, there is 
>>> no error message. The same job runs till the end with the serial version 
>>> cp2k_ssmp. I tried to play with the CPUs number  but was not succesful. 
>>> Attached are the input files,  submission scripts and the file I used in 
>>> the arch directory to compile cp2k.
>>> Could someone help?
>>> Regards 
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