AMBER Archive (2007)

Subject: AMBER: error with amber9 production run.

From: Vijay Singh (vijayratan.singh_at_gmail.com)
Date: Sat Nov 03 2007 - 08:10:52 CST

Hi,

   I was doing 5 stages of 2ns MD runs on amber9. Till stage 3 , I get all
the outputs as needed. However, in stage 4 there is no output beyond a
particular step (shown below), there is sort of "inactivity" from there
onwards -

in the "mdout" , there is no progress from (at stage 4 of production run) -

Molecular dynamics:
     nstlim = 2000000, nscm = 1000, nrespa = 1
     t = 0.00000, dt = 0.00100, vlimit = 20.00000

Langevin dynamics temperature regulation:
     ig = 71277
     temp0 = 300.00000, tempi = 0.00000, gamma_ln= 1.00000
| INFO: Old style inpcrd file read

--------------------------------------------------------------------------------
   3. ATOMIC COORDINATES AND VELOCITIES
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This has been the situation for more than 24hrs now. Any ideas/help???

Thanks
Vijay

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