Hi all,
I am simulating large salt crystals and am exploring the effect that nfft
has on the potential energy (considering the importance of electrostatics
in salt). I initially ran into trouble when I ran a simulation with an nfft
greater than 2048 getting the error message:
PARAMETER RANGE CHECKING:
parameter nfft1: (grid size) has value 4000
This is outside the legal range
Lower limit: 6 Upper limit: 2048
The limits may be adjustable; search in the .h files
So I ran a simulation with half the nfft and got the following error
message:
nfft1-3 too large! check on MAXNFFT in ew_bspline.f
and found that maxnfft has a value of 500. After increasing the value of
maxnfft to 2048 as discussed in
http://archive.ambermd.org/200811/0285.html
and
http://archive.ambermd.org/201006/0195.html I found that I could get
nfft=800 to work but not nfft=2000 (the program ends with a segfault)
I have a couple of questions. Why is there a different limit in
ew_setup.F90 and ew_legal.h? Why does a simulation of 800 work and not a
simulation with 2000? If anyone has experience with this kind of issue I
would love to hear your take on it.
I am running Amber 14 (Amber 14, AmberTools 14) on a CentOS 5.6 host with
Intel Compiler Suite v12
Thanks,
John Dood
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Received on Mon Jul 06 2015 - 06:30:03 PDT
