Problem on the protonated water system.

huan... at mail.huji.ac.il huan... at mail.huji.ac.il
Thu Jul 31 14:33:18 UTC 2014
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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/trunk/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/trunk/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/trunk/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/trunk/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/trunk/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/trunk/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/trunk/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/trunk/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/trunk/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/trunk/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/trunk/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/trunk/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/trunk/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/trunk/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/trunk/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/trunk/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/trunk/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/trunk/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/trunk/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/trunk/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/trunk/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/trunk/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/trunk/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/trunk/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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