Intel Fortran Compiler

Jörg Saßmannshausen jorg.sassm... at
Fri Dec 19 12:01:41 UTC 2008

Dear all,

I have tried to build cp2k with the latest intel fortran compiler 
(11.0.074), using the suggested compiler flags (-O2 -xW -funroll-loops 
-fpp -free -mtune=core2) (the -mtune=core2 is a suggestion from Axel). 
Whereas I can build the binaries for the sopt and popt, running the 
H20-32.inp failes with the popt binary:

GENERATE|  Number of 1-4 interactions generated: 
  *** 13:13:27 ERRORL2 in topology_util:reorder_structure1d processor 
  *** 0  err=-300  condition FAILED at line 892 

  ===== Routine Calling Stack =====

             5 topology_molecules_check
             4 connectivity_control
             3 topology_control
             2 quickstep_create_force_env
             1 CP2K
  CP2K| condition FAILED at line 892
  CP2K| Abnormal program termination, stopped by process number 0
[op22tut:19247] MPI_ABORT invoked on rank 0 in communicator 
MPI_COMM_WORLD with errorcode 1

Going back to compiler version 10.1.021 solved that problem, so I am 
sticking with that test version and run the test suite over xmas.

I thought I let you know about that so you are aware of that pitfall. My 
szstem here: dual Dual-Core AMD Opteron(tm) Processor 2212, Suse Linux 
(64bit) installed, with gcc4.1.

Best wishes from Glasgow


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