[CPMD-list] trying to confirm correct compilation of cpmd binary

[Isaac Tamblyn]

Hello,

 

I'm having trouble determining whether or not the binary I've compiled is
working properly. 

 

3 questions: 

 

1.	The program finishes by saying "FORTRAN STOP", is this normal?
2.	I used the files in CPMD-test/linear-scaling/ to try and test my
binary. The readme (and output from the test file) both claim that the run
should take approximately 5 min. Mine took ~ 70. I used the file
libatlas_x86_64.a from Axel's website.
3.	Also, when I compare the output I get for several of the test cases,
I find that there can be significant differences. I include as an example
both my output and the reference output for the test linear scaling inp-1.
Is this something that I should be worried about, or is this just a
difference due to the fact that I'm using 3.9.2 and the test cases were for
an earlier version?

 

I used the PGI compiler, as I had trouble similar to someone else on this
list when I tried using the Intel fortran compiler (the program would crash
at subroutine fileopen). The system I'm using this on is an AMD Opteron
platform. (I've also tried it on a P4, and run into similar problems.I used
the library libatlas_p4 in that case).

 

Thanks in advance,

 

Isaac

 

 

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