problem with cp2k parallel version

[Alfio Lazzaro]

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_MKL = ${MKLROOT}
INTEL_INC = $(INTEL_MKL)/include/fftw
INTEL_LIB = $(INTEL_MKL)/lib/intel64

CC = mpiicc
CPP =
FC = mpiifort
LD = mpiifort
AR = xiar -r
DFLAGS = -D__INTEL -D__MKL -D__FFTW3 -D__parallel -D__SCALAPACK

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_intel_lp64.a 
${MKLROOT}/lib/intel64/libmkl_sequential.a 
${MKLROOT}/lib/intel64/libmkl_core.a 
${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...

Alfio



Il giorno martedì 22 maggio 2018 15:28:58 UTC+2, stp... at gmail.com ha 
scritto:
>
> 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: 
>> https://www.cp2k.org/dev:compiler_support
>>
>> 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 gmail.com 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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