HI,
Does your simulation crash?? Can you tell us little more about your system?
There are similar posts on this
http://archive.ambermd.org/201108/0444.html
http://archive.ambermd.org/201209/0040.html
Best Regards
Elvis Martis
Ph.D. Student (Computational Chemistry)
at Bombay College of Pharmacy
A Kalina, Santacruz [E], Mumbai 400098, INDIA
W www.elvismartis.in
Skype. adrian_elvis12
-----Original Message-----
From: 杨满意 [mailto:ymy0664.163.com]
Sent: Sunday, March 05, 2017 9:41 AM
To: amber.ambermd.org
Subject: [AMBER] Amber 16 MD simulation Problems
Hi,
when I us amber 16 to do simulation, I always have the following probems
***** Processor 7
***** System must be very inhomogeneous.
***** Readjusting recip sizes.
In this slab, Atoms found: 580 Allocated: 531
***** Processor 9
***** System must be very inhomogeneous.
***** Readjusting recip sizes.
In this slab, Atoms found: 540 Allocated: 531
***** Processor 7
***** System must be very inhomogeneous.
***** Readjusting recip sizes.
In this slab, Atoms found: 532 Allocated: 531
My inputfile:
Heat 100 ps MD temp:0-300(MM)
&cntrl
imin=0,ntx=1,irest=0,
ntf=2, ntc=2, ntp=0,
cut=8.0, ntb=1,
tempi=0.0, temp0=300,
nstlim=100000, dt=0.001 ,
ntpr=1000, ntwx=1000,ntwr = 1000,
ntt=3,gamma_ln=2.0,
nmropt=1,ig=-1
/
&wttype='TEMP0',istep1=0,istep2=85000,value1=0.0,value2=300 /
&wttype='TEMP0',istep1=85001,istep2=100000,value1=300,value2=300 / &wt type='END' /
How can I solve these problems. Thanks!
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Received on Sun Mar 05 2017 - 02:30:02 PST
