[CP2K:5634] Re: Problem on the protonated water system.

Huan Wang huan... at mail.huji.ac.il
Sun Aug 3 15:37:37 UTC 2014
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Hi Matt,

Please forgive my stupid question. I have download the
cp2k-2.5.1-Linux-x86_64.sopt
<http://sourceforge.net/projects/cp2k/files/precompiled/cp2k-2.5.1-Linux-x86_64.sopt/download>
and
cp2k-2.5.1-Linux-x86_64.ssmp
<http://sourceforge.net/projects/cp2k/files/precompiled/cp2k-2.5.1-Linux-x86_64.ssmp/download>
to
the computer in my lab, but how to run it?

The OS of computer is Linux Open SUSE 11.4. The CPU is 4-core Intel(R)
Core(TM) i5-2400 @ 3.10GHz, with total 8 GB memory.

Meanwhile, I did some additional tests with my first input file
"p-H2O-64_BLYP_300K.inp" on my current version of CP2K 2.3 in the cluster.
The details are list as follows,

For single zeta basis set, SZV-GTH, (358 orbital functions), CP2K run well;

For double zeta basis set, DZVP-GHT, (1477orbital functions), CP2K dumped;

I also tried to use SZV-GTH basis sets for all O atoms, but DZVP-GTH basis
sets for all H atoms. In this situation, CP2K run well with 901orbital
functions;
On the other hand, SZV-GTH basis sets for all H atoms, while DZVP-GTH basis
sets for all O atoms, the total orbital functions were 961, CP2K run well.

All those tests were using 20 cores and the memory usage is less then 6 GB.

Additional tests using 30 cores and 40 cores for all atoms with DZVP-GTH
basis sets also tried, but met the same error as previous reported.

Regards,
Huan







On Fri, Aug 1, 2014 at 11:28 AM, Matt W <MattWa... at gmail.com> wrote:

> Hi,
>
> there are some statically compiled cp2k executable available on the
> sourceforge page
>
> http://sourceforge.net/projects/cp2k/files/precompiled/
>
> if you are running on a standard machine linux machine the should "just
> work" - not very quickly and only in serial/ssmp modes. But you could test
> smaller jobs to see whether problems are with your input or your executable.
>
> Matt
>
>
> On Thursday, July 31, 2014 8:09:30 PM UTC+1, Huan Wang wrote:
>
>> Hi Matt,
>>
>> Thanks for your reply and suggestion. But I am not sure about what you
>> said "one of the precompiled ones to test". Should I try to install and
>> compile the new version 2.6?
>>
>> Regards,
>> Huan
>>
>>
>>
>>
>>
>>
>>
>> On Thu, Jul 31, 2014 at 7:24 PM, Matt W <Matt... at gmail.com> wrote:
>>
>>> Hi,
>>>
>>> your first input runs fine for me on my laptop (in a virtual box with
>>> 2GB of RAM). Your executable must be incorrectly built. Try one of the
>>> precompiled ones to test, maybe.
>>>
>>> Matt
>>>
>>>
>>> On Thursday, July 31, 2014 3:33:18 PM UTC+1, hua... at mail.huji.ac.il
>>> wrote:
>>>>
>>>> Dear All,
>>>> I tried to submit the H2O-128.inp which is the MD simulation of 128
>>>> water molecules in the cp2k/test/QS/benchmark directory. Unfortunately, I
>>>> got the same error.
>>>>
>>>> Another test is for the 64 water molecules with one proton as I asked
>>>> yesterday. This time, I used # to comment one of the coordinates of water
>>>> molecule in the &COORD section. After this modification, the program run
>>>> without any error!
>>>>
>>>> I was wondering if it because of the limitation of my computer that
>>>> could not deal with more than 64 atoms? But for DZVP basis sets the 64-H2O
>>>> with one excess proton system is 1477 orbital functions, only 5 more
>>>> functions compared with 64-H2O neutral system. Furthermore, in the
>>>> literature of *Computer Physics Communications 167 (2005) 103–128*，as
>>>> shown in the Fig. 13 below, that even 256 water molecules could be run in
>>>> 4, 8, 16 or 32 CPUs. The difference between them just the cost of time.
>>>>
>>>>
>>>> <https://lh5.googleusercontent.com/-q_V5FcV5kAU/U9pSkxxjHII/AAAAAAAAAGQ/coqej90xWkE/s1600/Fig-13.png>
>>>> I totally have no ideal about what happened in my test. Could someone
>>>> give me some suggestion? Thanks a lot.
>>>>
>>>> Regards,
>>>> Huan
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>> On Tuesday, July 29, 2014 3:23:10 PM UTC+3, hua... at mail.huji.ac.il
>>>> wrote:
>>>>>
>>>>> Dear All,
>>>>>
>>>>> I am running MD simulation test on 64 water molecules and 64 water
>>>>> with one proton systems with CP2K/Quickstep. For 64 water molecules, the
>>>>> program went well, however for 64 water molecules with on proton, it
>>>>> returned error. Please find the attached input file
>>>>> "p-H2O_64_BLYP_300K.inp". This file was based on the test file of
>>>>> H2O-64.inp at the ..cp2k/test/QS/benchmark directory of CP2K program. I
>>>>> changed the CHARGE to 1 to adapt the excess proton, the rest of settings
>>>>> were the same as the input file of neutral 64-H2O molecules.
>>>>>
>>>>> The version of CP2K I used is 2.3. The CPU information is Intel(R)
>>>>> Xeon(R) CPU E5-2665 0 @ 2.40GHz, and the total memory is 32 GB available. I
>>>>> use 24 cores in one node for this test. The reported error are shown below,
>>>>>
>>>>>
>>>>> [proton17:42359] *** Process received signal ***
>>>>> [proton17:42359] Signal: Segmentation fault (11)
>>>>> [proton17:42359] Signal code:  (128)
>>>>> [proton17:42359] Failing at address: (nil)
>>>>> [proton17:42357] *** Process received signal ***
>>>>> [proton17:42357] Signal: Segmentation fault (11)
>>>>> [proton17:42357] Signal code:  (128)
>>>>> [proton17:42357] Failing at address: (nil)
>>>>> [proton17:42364] *** Process received signal ***
>>>>> [proton17:42364] Signal: Segmentation fault (11)
>>>>> [proton17:42364] Signal code:  (128)
>>>>> [proton17:42364] Failing at address: (nil)
>>>>> [proton17:42366] *** Process received signal ***
>>>>> [proton17:42366] Signal: Segmentation fault (11)
>>>>> [proton17:42366] Signal code:  (128)
>>>>> [proton17:42366] Failing at address: (nil)
>>>>> [proton17:42371] *** Process received signal ***
>>>>> [proton17:42371] Signal: Segmentation fault (11)
>>>>> [proton17:42371] Signal code:  (128)
>>>>> [proton17:42371] Failing at address: (nil)
>>>>> [proton17:42376] *** Process received signal ***
>>>>> [proton17:42376] Signal: Segmentation fault (11)
>>>>> [proton17:42376] Signal code:  (128)
>>>>> [proton17:42376] Failing at address: (nil)
>>>>> [proton17:42377] *** Process received signal ***
>>>>> [proton17:42377] Signal: Segmentation fault (11)
>>>>> [proton17:42377] Signal code:  (128)
>>>>> [proton17:42377] Failing at address: (nil)
>>>>> [proton17:42355] *** Process received signal ***
>>>>> [proton17:42355] Signal: Segmentation fault (11)
>>>>> [proton17:42355] Signal code:  (128)
>>>>> [proton17:42355] Failing at address: (nil)
>>>>> [proton17:42356] *** Process received signal ***
>>>>> [proton17:42356] Signal: Segmentation fault (11)
>>>>> [proton17:42356] Signal code:  (128)
>>>>> [proton17:42356] Failing at address: (nil)
>>>>> [proton17:42358] *** Process received signal ***
>>>>> [proton17:42358] Signal: Segmentation fault (11)
>>>>> [proton17:42358] Signal code:  (128)
>>>>> [proton17:42358] Failing at address: (nil)
>>>>> [proton17:42362] *** Process received signal ***
>>>>> [proton17:42362] Signal: Segmentation fault (11)
>>>>> [proton17:42362] Signal code:  (128)
>>>>> [proton17:42362] Failing at address: (nil)
>>>>> [proton17:42365] *** Process received signal ***
>>>>> [proton17:42365] Signal: Segmentation fault (11)
>>>>> [proton17:42365] Signal code:  (128)
>>>>> [proton17:42365] Failing at address: (nil)
>>>>> [proton17:42367] *** Process received signal ***
>>>>> [proton17:42367] Signal: Segmentation fault (11)
>>>>> [proton17:42367] Signal code:  (128)
>>>>> [proton17:42367] Failing at address: (nil)
>>>>> [proton17:42369] *** Process received signal ***
>>>>> [proton17:42369] Signal: Segmentation fault (11)
>>>>> [proton17:42369] Signal code:  (128)
>>>>> [proton17:42369] Failing at address: (nil)
>>>>> [proton17:42370] *** Process received signal ***
>>>>> [proton17:42370] Signal: Segmentation fault (11)
>>>>> [proton17:42370] Signal code:  (128)
>>>>> [proton17:42370] Failing at address: (nil)
>>>>> [proton17:42372] *** Process received signal ***
>>>>> [proton17:42372] Signal: Segmentation fault (11)
>>>>> [proton17:42372] Signal code:  (128)
>>>>> [proton17:42372] Failing at address: (nil)
>>>>> [proton17:42373] *** Process received signal ***
>>>>> [proton17:42373] Signal: Segmentation fault (11)
>>>>> [proton17:42373] Signal code:  (128)
>>>>> [proton17:42373] Failing at address: (nil)
>>>>> [proton17:42363] *** Process received signal ***
>>>>> [proton17:42363] Signal: Segmentation fault (11)
>>>>> [proton17:42363] Signal code:  (128)
>>>>> [proton17:42363] Failing at address: (nil)
>>>>> [proton17:42361] *** Process received signal ***
>>>>> [proton17:42361] Signal: Segmentation fault (11)
>>>>> [proton17:42361] Signal code:  (128)
>>>>> [proton17:42361] Failing at address: (nil)
>>>>> [proton17:42368] *** Process received signal ***
>>>>> [proton17:42368] Signal: Segmentation fault (11)
>>>>> [proton17:42368] Signal code:  (128)
>>>>> [proton17:42368] Failing at address: (nil)
>>>>> [proton17:42374] *** Process received signal ***
>>>>> [proton17:42374] Signal: Segmentation fault (11)
>>>>> [proton17:42374] Signal code:  (128)
>>>>> [proton17:42374] Failing at address: (nil)
>>>>> [proton17:42375] *** Process received signal ***
>>>>> [proton17:42375] Signal: Segmentation fault (11)
>>>>> [proton17:42375] Signal code:  (128)
>>>>> [proton17:42375] Failing at address: (nil)
>>>>> [proton17:42354] *** Process received signal ***
>>>>> [proton17:42360] *** Process received signal ***
>>>>> [proton17:42360] Signal: Segmentation fault (11)
>>>>> [proton17:42360] Signal code:  (128)
>>>>> [proton17:42360] Failing at address: (nil)
>>>>> [proton17:42354] Signal: Segmentation fault (11)
>>>>> [proton17:42354] Signal code:  (128)
>>>>> [proton17:42354] Failing at address: (nil)
>>>>> [proton17:42377] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2b46ae872d00]
>>>>> [proton17:42377] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42377] *** End of error message ***
>>>>> [proton17:42357] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2b4fb84c9d00]
>>>>> [proton17:42357] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42357] *** End of error message ***
>>>>> [proton17:42376] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2b35e5f2cd00]
>>>>> [proton17:42376] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42376] *** End of error message ***
>>>>> [proton17:42359] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2b1c774d5d00]
>>>>> [proton17:42359] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42359] *** End of error message ***
>>>>> [proton17:42356] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2add3a4fed00]
>>>>> [proton17:42356] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42356] *** End of error message ***
>>>>> [proton17:42364] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2b51161f1d00]
>>>>> [proton17:42364] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42364] *** End of error message ***
>>>>> [proton17:42367] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2b1aef997d00]
>>>>> [proton17:42367] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42367] *** End of error message ***
>>>>> [proton17:42366] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2b1724dffd00]
>>>>> [proton17:42366] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42366] *** End of error message ***
>>>>> [proton17:42371] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2b4b366efd00]
>>>>> [proton17:42371] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42371] *** End of error message ***
>>>>> [proton17:42358] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2acbc8278d00]
>>>>> [proton17:42358] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42358] *** End of error message ***
>>>>> [proton17:42365] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2ba8a6352d00]
>>>>> [proton17:42365] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42365] *** End of error message ***
>>>>> [proton17:42373] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2b7c8c157d00]
>>>>> [proton17:42373] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42373] *** End of error message ***
>>>>> [proton17:42369] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2b951c33ed00]
>>>>> [proton17:42369] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42369] *** End of error message ***
>>>>> [proton17:42355] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2b84d27d1d00]
>>>>> [proton17:42355] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42355] *** End of error message ***
>>>>> [proton17:42370] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2b7e4a2fad00]
>>>>> [proton17:42370] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42370] *** End of error message ***
>>>>> [proton17:42363] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2b1e83351d00]
>>>>> [proton17:42363] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42363] *** End of error message ***
>>>>> [proton17:42362] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2b75186a5d00]
>>>>> [proton17:42362] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42362] *** End of error message ***
>>>>> [proton17:42372] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2b162a405d00]
>>>>> [proton17:42372] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42372] *** End of error message ***
>>>>> [proton17:42374] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2abdbacb1d00]
>>>>> [proton17:42374] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42374] *** End of error message ***
>>>>> [proton17:42375] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2b2c29737d00]
>>>>> [proton17:42375] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42375] *** End of error message ***
>>>>> [proton17:42361] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2b50610a8d00]
>>>>> [proton17:42361] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42361] *** End of error message ***
>>>>> [proton17:42368] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2b392e382d00]
>>>>> [proton17:42368] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42368] *** End of error message ***
>>>>> [proton17:42360] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2ba37b3d0d00]
>>>>> [proton17:42360] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42360] *** End of error message ***
>>>>> [proton17:42354] [ 0] /lib64/libpthread.so.0(+0xfd00) [0x2b86855ebd00]
>>>>> [proton17:42354] [ 1] /opt/cp2k_new_libint/cp2k/trun
>>>>> k/cp2k/exe/Linux-x86-64-gfortran/cp2k.popt() [0x20ec04d]
>>>>> [proton17:42354] *** End of error message ***
>>>>> ------------------------------------------------------------
>>>>> --------------
>>>>> mpirun noticed that process rank 3 with PID 42357 on node proton17
>>>>> exited on signal 11 (Segmentation fault).
>>>>> ------------------------------------------------------------
>>>>> --------------
>>>>>
>>>>> [1]    Exit 139                      /usr/lib64/mpi/gcc/openmpi/bin/mpirun
>>>>> -np 24  ...
>>>>>
>>>>> The error seems related to the mpi. I am not sure is there any other
>>>>> mistake about my inputs.
>>>>> Any suggestion would be greatly appreciated. Thanks a lot.
>>>>>
>>>>> Regards,
>>>>> Huan
>>>>>
>>>>>
>>>>>
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