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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Oct 25 2014 - 18:30:02 PDT
