Yes, just follow the error message.
Hai
On Mon, Nov 27, 2017 at 7:17 PM MinYuan <minyuan.mail.ustc.edu.cn> wrote:
> the out file as follows:
> -----------------------
>
> -------------------------------------------------------
> Amber 16 PMEMD 2016
> -------------------------------------------------------
>
> | PMEMD implementation of SANDER, Release 16
>
> | Run on 11/28/2017 at 08:13:50
>
> | Executable path: pmemd.cuda
> | Working directory: /home/miny/amber/project/tutorials/18CpH
> | Hostname: Unknown
> [-O]verwriting output
>
> File Assignments:
> | MDIN: heat.mdin
> | MDOUT: 4LYT.heat.mdout
> | INPCRD: 4LYT.min.rst7
> | PARM: 4LYT.parm7
> | RESTRT: 4LYT.heat.rst7
> | REFC: 4LYT.min.rst7
> | MDVEL: mdvel
> | MDEN: mden
> | MDCRD: 4LYT.heat.nc
> | MDINFO: mdinfo
> | MDFRC: mdfrc
>
>
> Here is the input file:
>
> Implicit solvent constant pH initial heating mdin
> &cntrl
> imin=0, irest=0, ntx=1,
> ntpr=500, ntwx=500, nstlim=1000000,
> dt=0.002, ntt=3, tempi=100,
> temp0=300, tautp=2.0, ig=-1,
> ntp=0, ntc=2, ntf=2, cut=30,
> ntb=0, igb=2, tol=0.000001,
> nrespa=1, saltcon=0.1, icnstph=1,
> solvph=7.5, ntcnstph=100000000,
> gamma_ln=5.0, ntwr=500, ioutfm=1,
> nmropt=1, ntr=1, restraint_wt=2.0,
> restraintmask='.CA,C,O,N',
> /
> &wt
> TYPE='TEMP0', ISTEP1=1, ISTEP2=500000,
> VALUE1=10.0, VALUE2=300.0,
> /
> &wt TYPE='END' /
>
>
> Note: ig = -1. Setting random seed to 802334 based on wallclock time in
> microseconds.
> CUDA (GPU): Implementation does not support the use of a cutoff in GB
> simulations.
> Require cut > 999.0d0.
>
> Input errors occurred. Terminating execution.
> --------------------------------------------------
>
> Is it the matter of the cutoff in GB simulations??
>
> Best wishes
> Yuan Min
>
> > -----原始邮件-----
> > 发件人: "Elvis Martis" <elvis.martis.bcp.edu.in>
> > 发送时间: 2017-11-28 00:10:36 (星期二)
> > 收件人: "AMBER Mailing List" <amber.ambermd.org>
> > 抄送:
> > 主题: Re: [AMBER] STOP PMEMD Terminated Abnormally
> >
> > Hi,
> > Can you post the out file?
> >
> > Best Regards
> > Elvis Martis
> > Mumbai, INDIA.
> >
> > ________________________________________
> > From: MinYuan <minyuan.mail.ustc.edu.cn>
> > Sent: 27 November 2017 21:38
> > To: amber.ambermd.org
> > Subject: [AMBER] STOP PMEMD Terminated Abnormally
> >
> > Hi,
> >
> > I learned tutorial at
> http://ambermd.org/tutorials/advanced/tutorial18/section2.htm
> > instead of using command "mpiexec -n 4 sander.MPI -i heat.mdin -c
> 4LYT.min.rst7 -p 4LYT.parm7 -ref 4LYT.min.rst7 -cpin 4LYT.cpin -o
> 4LYT.heat.mdout -r 4LYT.heat.rst7 -x 4LYT.heat.nc"
> > I used command "pmemd.cuda -O -i heat.mdin -c 4LYT.min.rst7 -p
> 4LYT.parm7 -ref 4LYT.min.rst7 -cpin 4LYT.cpin -o 4LYT.heat.mdout -r
> 4LYT.heat.rst7 -x 4LYT.heat.nc"
> >
> > and error comes as:STOP PMEMD Terminated Abnormally!
> >
> > Looking forward to hear your reply soon.
> >
> > Best wishes
> >
> > Yuan Min
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
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Received on Mon Nov 27 2017 - 16:30:04 PST
