[gmx-developers] Branches w/working OpenCL support

Mirco Wahab mirco.wahab at chemie.tu-freiberg.de
Fri Jun 19 10:28:48 CEST 2015

On 19.06.2015 10:18, Mirco Wahab wrote:
> But the runs crash as before after reading the parameters
> and immediately before, I'll guess here, the domain composition?
> The next line in the log file would be:
> ...
> Initializing Domain Decomposition on nnn ranks
> Dynamic load balancing: auto
> ...
> which doesn't appear. The mdrun segfaults before this (after
> printing run parameters to md.log).

Probably not. From the last version (refs/changes/14/4314/26),
it appears mdrun would try to detect CPU capabilities at this point:

---- [prev version] ----
   Using 1 MPI thread
   Using 6 OpenMP threads

   Detecting CPU SIMD instructions.
   Present hardware specification:
   Vendor: AuthenticAMD
   Brand:  AMD Phenom(tm) II X6 1090T Processor
   Family: 16  Model: 10  Stepping:  0
   Features: apic clfsh cmov cx8 cx16 htt lahf_lm misalignsse mmx msr 
nonstop_tsc pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a
   SIMD instructions most likely to fit this hardware: SSE2
   SIMD instructions selected at GROMACS compile time: SSE2

so, the crash would be somewhere here. The build
had explicit  -DGMX_SIMD=SSE2.



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