Hi Gonzalo,
Is this sander, sander.MPI, pmemd, pmemd.MPI, pmemd.cuda or pmemd.cuda.MPI?
Do the test cases pass - in particular Run.vrand in 4096wat and
cuda/4096wat?
And is there a difference if you use sander vs pmemd vs pmemd.cuda?
All the best
Ross
On 10/25/14, 6:07 PM, "Gonzalo Jimenez" <gonzalojimenezoses.gmail.com>
wrote:
>Hi,
>
>I am experiencing weird issues with temperature control in AMBER14. This
>is my input file:
>
>production
>&cntrl
> imin = 0,
> irest = 1,
> ntx = 7,
> ntb = 1,
> cut = 8.0,
> ntr = 0,
> ntc = 2,
> ntf = 2,
> tempi = 300.0,
> temp0 = 300.0,
> ntt = 2,
> ioutfm = 1,
> iwrap = 1,
> nstlim = 500000000, dt = 0.002,
> ntpr = 10000, ntwx = 10000, ntwr = -10000,
>/
>
>
>
>It works nicely in AMBER12, and keeps temperature at 300+-2 K, but in
>AMBER14, the temperature is constant, but 40K above!:
>
>md8.out: NSTEP = 33630000 TIME(PS) = 2069360.003 TEMP(K) = 339.36
>PRESS = 0.0
>md8.out: NSTEP = 33640000 TIME(PS) = 2069380.003 TEMP(K) = 341.18
>PRESS = 0.0
>md8.out: NSTEP = 33650000 TIME(PS) = 2069400.003 TEMP(K) = 340.15
>PRESS = 0.0
>md8.out: NSTEP = 33660000 TIME(PS) = 2069420.003 TEMP(K) = 340.09
>PRESS = 0.0
>md8.out: NSTEP = 33670000 TIME(PS) = 2069440.003 TEMP(K) = 339.43
>PRESS = 0.0
>md8.out: NSTEP = 33680000 TIME(PS) = 2069460.003 TEMP(K) = 339.60
>PRESS = 0.0
>md8.out: NSTEP = 33690000 TIME(PS) = 2069480.003 TEMP(K) = 339.53
>PRESS = 0.0
>md8.out: NSTEP = 33700000 TIME(PS) = 2069500.003 TEMP(K) = 339.43
>PRESS = 0.0
>md8.out: NSTEP = 33710000 TIME(PS) = 2069520.003 TEMP(K) = 339.41
>PRESS = 0.0
>md8.out: NSTEP = 33720000 TIME(PS) = 2069540.003 TEMP(K) = 339.10
>PRESS = 0.0
>md8.out: NSTEP = 33730000 TIME(PS) = 2069560.003 TEMP(K) = 342.46
>PRESS = 0.0
>md8.out: NSTEP = 33740000 TIME(PS) = 2069580.003 TEMP(K) = 339.59
>PRESS = 0.0
>md8.out: NSTEP = 33750000 TIME(PS) = 2069600.003 TEMP(K) = 339.71
>PRESS = 0.0
>
>
>Why is that? Is it a bug or just a printing problem?
>
>Thanks a lot,
>Gonzalo
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Received on Sat Oct 25 2014 - 19:00:02 PDT
