error in code compilation

lcq... at gmail.com lcq... at gmail.com
Fri Mar 3 21:04:44 CET 2017


hi,

i am trying to complete the compilation of the cp2k code version 3.0.0. 
Unfortunately, I realized that something went wrong only after I execute 
the ./cp2k.popt code. Let me explain.

Throughout the compilation of the cp2k.popt binary, I only observe some 
warning messages. In fact, the execution of the "make" command does 
generate a cp2k.popt binary. However, when executing the code, I only 
observe relevant results whenever I execute the cp2k.popt binary with one 
core; executing the same input file with 2 or more cores produces SCF 
energies different than the ones expected for this simple system. Note that 
I have data from previous runs. To make things more clear, I am attaching 
the outcome of the two runs, the one-core execution and the two-core 
execution. Some minor differences are ought to be expected; however, as 
observed in the attached output files, the SCF energies change dramatically 
between the one-core and two-core execution.

Definitely, something is wrong with my compilation; but given the fact that 
the compilation runs to completion makes me wonder about what I did wrong, 
or is it the case that if the "mpi" variables are not properly defined, a 
binary is always generated and this binary cannot run in parallel, for 
example?

Any pointers would be appreciated.

Best,
S. Sanchez 
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