Editing VASP-MGCM (solvation module) (section)

== Benchmarks ==


*'''Tekla:'''

Parallel test:

[[Image:Node_test.png]]

('''Does anyone know how to make a table?'''):

Bigger model test: 
Warning: Models calculated with higher ENCUT energy show lower energies. This is not the problem of VASP-MGCM, VASP-SOL also has such a problem.
 
[[Image:Bigger.png]]

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*'''Marenostrum'''
 
[[Image:Bsc_mgcm.png]]

The first line is the parallel setting, "T2" means the number of thread per process is 2, and P24 means the number of processes is 24. The product of the thread number and the process number is the total CPU we used. "Total CPU time used (sec):" is the time for CPUs perform a calculation. There is no improvement at all. But the real used time, and also the time for BSC to calculate our load, is the time elapsed "Elapsed time (sec):". It is very weird that the used total CPU time has such a difference with the elapsed time.  

If we define the efficiency of calculation on one node with 48 CPUs as 1, then the efficiency of the job running with 24 CPU is the highest. I remember BSC calculates the used CPU time based on the number of nodes we used.  If we use 24 CPUs, the cost for us is the same for 48 CPUs. 

As the efficiency of the jobs performed on 2 nodes with 96 CPUs is 0.54, there is no actual improvement. Therefore, I do not suggest you used this setting, besides large memory jobs.  

[[I strongly suggest you use one node with 48 CPUs to perform MGCM calculations.]]