large memory with nonlocal vdW

Gary Kedziora gked... at
Tue Jul 8 22:30:02 UTC 2014


I'm trying a water dimer calculation with the XC_GGA_X_OPTB88_VDW 
functional and with the DZVP-MOLOPT-GTH basis set (input file attached).  
On one Sandy Bridge processor node using 16 MPI processes, a system memory 
monitor is reporting mem=17572912kb, which is rather large for this small 
calculation.  Changing to the built-in CP2K implementation of revPBE, the 
maximum memory usage is mem=6117036kb, about 3 times smaller.  Is this a 
known problem?  Or perhaps it is a system-dependent problem?

When I try TRACE in the GLOBAL section of the input, I'm seeing near the 
end of the output

 000000:000016<<    1      1 CP2K     140.991 Hostmem: 1119 MB GPUmem: 0 MB

for the OptB88 case, and

 000000:000016<<    1      1 CP2K      29.834 Hostmem: 411 MB GPUmem: 0 MB

for the revPBE case. I'm not sure how to interpret that Hostmem figure.  
Will someone provide guidance?  Is this helpful for debugging this 
situation?  I guess that it is the maximum amount of memory allocated by 

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