[CP2K-user] Running cp2k H2O-64 benchmark

[Kevin Olson]

Hello,

I am attempting to run the H2O-64 benchmark on a cluster where each node of 
the cluster is a multi-core processor.
When I run 32 MPI ranks (1 OpenMP thread per rank) the code seems to run 
fine.  But, when I run on 2 nodes with 64 MPI ranks I get the error from 
cp2k at the bottom of this message.  It appears that its looking for some 
file that does not exist.  Is this really the case?  If so, what file is it 
looking for?  What is the fix?

Thanks for any help you can give.

 DBCSR| Multiplication driver                                               
BLAS

 DBCSR| Multrec recursion limit                                            
  512

 DBCSR| Multiplication stack size                                           
1000

 DBCSR| Maximum elements for images                                    
UNLIMITED

 DBCSR| Multiplicative factor virtual images                               
    1

 DBCSR| Multiplication size stacks                                         
    3

 DBCSR| Number of 3D layers                                               
SINGLE

 DBCSR| Use MPI memory allocation                                          
    T

 DBCSR| Use RMA algorithm                                                  
    F

 DBCSR| Use Communication thread                                           
    T

 DBCSR| Communication thread load                                           
  87



  **** **** ******  **  PROGRAM STARTED AT               2019-07-01 
07:58:24.079

 ***** ** ***  *** **   PROGRAM STARTED ON                               
pluto24

 **    ****   ******    PROGRAM STARTED BY                                
kevino

 ***** **    ** ** **   PROGRAM PROCESS ID                                
148378

  **** **  *******  **  PROGRAM STARTED IN         
/mnt/local/rundirs/cp2k_44408


 CP2K| version string:                                          CP2K 
version 6.1

 CP2K| source code revision number:                                    
svn:18464

 CP2K| cp2kflags: omp fftw3 parallel mpi3 scalapack

 CP2K| is freely available from                            
https://www.cp2k.org/

 CP2K| Program compiled at                          Tue Jun 25 14:09:59 CDT 
2019

 CP2K| Program compiled on                                          
slurmmaster1

 CP2K| Program compiled for                                                
local

 CP2K| Data directory path                          
/home/kevino/cp2k-6.1.0/data

 CP2K| Input file name                                                
H2O-64.inp


 GLOBAL| Force Environment number                                          
    1

 GLOBAL| Basis set file name                                      
GTH_BASIS_SETS

 GLOBAL| Potential file name                                           
POTENTIAL

 GLOBAL| MM Potential file name                                     
MM_POTENTIAL

 GLOBAL| Coordinate file name                                      
__STD_INPUT__

 GLOBAL| Method name                                                        
CP2K

 GLOBAL| Project name                                                     
H2O-64

 GLOBAL| Preferred FFT library                                             
FFTW3

 GLOBAL| Preferred diagonalization lib.                                     
  SL

 GLOBAL| Run type                                                           
  MD

 GLOBAL| All-to-all communication in single precision                      
    F

 GLOBAL| FFTs using library dependent lengths                              
    F

 GLOBAL| Global print level                                                
  LOW

 GLOBAL| Total number of message passing processes                          
  64

 GLOBAL| Number of threads for this process                                
    1

 GLOBAL| This output is from process                                       
    0

 GLOBAL| CPU model name : 


 MEMORY| system memory details [Kb]

 MEMORY|                        rank 0           min           max       
average

 MEMORY| MemTotal           1056473636    1056473628    1056473636    
1056473632

 MEMORY| MemFree            1045884808    1045827832    1045884948    
1045856387

 MEMORY| Buffers                  1264          1264          1380          
1322

 MEMORY| Cached                 265260        265140        278672        
271907

 MEMORY| Slab                   836952        804512        836952        
820732

 MEMORY| SReclaimable           176736        165492        176736        
171114

 MEMORY| MemLikelyFree      1046328068    1046273376    1046328088    
1046300731


 GENERATE|  Preliminary Number of Bonds generated:                         
    0

 GENERATE|  Achieved consistency in connectivity generation.


*******************************************************************************

 *   ___                                                                   
    *

 *  /   \                                                                  
    *

 * [ABORT]                                                                 
    *

 *  \___/    A floating point type object was expected, found end of the 
line, *

 *    |                 File: '', Line: 1001, Column: , Chunk: < >         
    *

 *  O/|                                                                    
    *

 * /| |                                                                    
    *

 * / \                                          input/cp_parser_methods.F:1186 
*

 
*******************************************************************************
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