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AMBER Archive (2000)Subject: Re: Sander: crash if nmropt=1. HELP!!!!!!!
From: David Konerding (dek_at_konerding.com)
Enrico Morelli writes:
This error was reported:
NMR optimizations using sander compiled with the Portland Group
I have isolated the problem to a single file: nmrnrg.f. If nmrnrg.f
If you compile it without optimization, it does not crash.
Therefore, if you are using PG compiler to compile sander, and you need
#do not optimize nmrcal, due to bug on mips/SI compilers
add the following:
#do not optimize nmrnrg, due to bug on Portland Group compiler
Unfortunately, I don't know the actual cause, but I don't think it's a bug in AMBER, since this
Dave
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