sorry accidentally hit send
Input is below
the only line that prints in out file is NSTEP = 0
any insight would be appreciated.
THere aren't any other error messages as far as I can tell.
4. RESULTS
--------------------------------------------------------------------------------
---------------------------------------------------
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960
---------------------------------------------------
|---------------------------------------------------
| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.47
| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.89
|---------------------------------------------------
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS =
1824.1
Etot = -166133.3258 EKtot = 0.0000 EPtot =
-166133.3258
BOND = 124.1839 ANGLE = 643.4371 DIHED =
4245.0475
1-4 NB = 929.4504 1-4 EEL = 11285.5462 VDWAALS =
44805.1287
EELEC = -228166.1195 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 0.0000 VIRIAL = -17084.8178 VOLUME =
433804.0989
Density =
0.8096
------------------------------------------------------------------------------
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
&cntrl
imin=0, irest=0, ntx=1,
ntpr=1000, ntwx=1000, nstlim=200000,
dt=0.002, ntt=3, gamma_ln=5.0, ig=-1,
ntc=2, ntf=2, cut=8, ntb=2, ntp=1,
iwrap=1, ioutfm=1, nmropt=1, ntr=1,
restraintmask='!:WAT&.CA,C,O,N',
restraint_wt=2.0,
/
&wt
TYPE='TEMP0', ISTEP1=0, ISTEP2=150000,
VALUE1=10.0, VALUE2=300.0,
/
&wt TYPE='END' /
On Tue, May 14, 2013 at 1:39 PM, Jonathan Gough
<jonathan.d.gough.gmail.com>wrote:
> I'm not sure why I'm getting this error.
>
> cudaMemcpy GpuBuffer::Download failed unspecified launch failure
>
> I'm running a basic heating, I've tried this on a GTX 680, 690, and Titan.
> The simulation starts
>
> There are only 44500 total atoms, which includes the TIP4PEW water atoms.
>
>
> input I'm using is as follows
>
>
>
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Received on Tue May 14 2013 - 11:00:03 PDT
