Dear all,
I¡¯d like to do some nmode calculations. My system is rather big, having 6660 atoms (need ~1.7 G memory with amber6, and ~3.2G memory with amber8). I have tried different ways on different machines to test nmode compilation and execution, but no luck. I summarized the testing results as below.
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On Dell PowerEdge 1750, 3.2G dual Intel Xeon (32 bits system), 4G memory
(Note: with Hyper-Threading on)
Amber6
MAXMEMX= 110,000,000
Compilation: OK
Execution: OK for small system
MAXMEMX= 120,000,000 ¨C 260,000,000
Compilation: OK
Execution: Segment fault, core dumped by only typing ¡°nmode¡± command
MAXMEMX= 270,000,000 ¨C
Compilation: unsucceeded, ¡°x¡± is too large to handle, ¡°store_x_¡± is too large.
Execution: -
Amber8
MEMDRV = 400,000,000, MAXATOM = 7000, etc.
Compilation: OK
Execution: failed due to insufficient memory (ASSERTion 'ier == 0' failed in nmode.f at line 105.)
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On SGI, 64bit, 64G memory
Amber6: MAXMEMX= 500,000,000
Compilation: using ¡°-64¡± instead of ¡°-n32¡±, succeeded!
Execution: works for small system, but core dumped after running my job, but no Segment fault error by typing ¡°nmode¡± command
Amber8: MEMDRV = 400,000,000, MAXATOM = 7000
Compilation: using ¡°-64¡± instead of ¡°-n32¡±, OK
Execution: works for small system; core dumped again for my system!!!! Different error message, it says memory available is only 260,000,000 (2G), asking to increase the memory!!!
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My questions are:
Can I get nmode (version 6) to work with my system on Dell machine?
What is the problem with nmode calculation on SGI machine? (on both machines, I have no limitation of disk and memory usage)
Can anyone give me a hand? Sorry for the lengthy message and thanks for any suggestion!!
Sincerely,
Mingche
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Received on Sat Jan 22 2005 - 01:53:00 PST
