Dear Amber developers,
My name is Silvana Valdebenito and I am postdoctoral researcher at the Public Health Research Institute (PHRI), which is affiliated with Rutgers University. I recently working in membrane proteins and I trying to apply the tutorial "An AMber LIpid FOrce FIeld TUtorial: Lipid14 Edition". Everything was working OK, until I start the heating step. THe calculus is stopped by the error "Error: an illegal memory access was encountered launching kernel kClearForces...". I checked the mail list but I didn't find an appropriate answer that solve my problem. I also checked the AMBER installation and it's working perfectly for other type of calculus. I hope you can help me to find a solution.
The file that I use for heat the system is:
heating 100K
&cntrl
imin=0,
ntx=1,
irest=0,
ntc=2,
ntf=2,
tol=0.0000001,
nstlim=2500,
ntt=3,
gamma_ln=1.0,
ntr=1,
ig=-1,
ntpr=100,
ntwr=10000,
ntwx=100,
dt=0.002,
nmropt=1,
ntb=1,
ntp=0,
cut=10.0,
ioutfm=1,
ntxo=2,
/
&wt
type='TEMP0',
istep1=0,
istep2=2500,
value1=0.0,
value2=50.0 /
&wt type='END' /
END
END
I got it from the tutorial.
Thank you so much for taking the time to read this email.
Best regards,
Silvana
Silvana Valdebenito, Ph.D
Postdoctoral Researcher
Laboratory of Dr. Eliseo Eugenin, Ph.D
International Center of Public Health at Rutgers University
Newark, NJ, USA
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Received on Sat Aug 26 2017 - 10:30:02 PDT
