[AMBER] simulation running error.

From: Saman Yousuf ali <saman.yousufali64.yahoo.com>
Date: Wed, 23 Nov 2016 05:31:15 +0000 (UTC)

Dear All,Can anyone explains to me the following error, 
| PMEMD implementation of SANDER, Release 14

| Run on 11/23/2016 at 04:51:25

|   Executable path: /usr/local/amber14/bin/pmemd.MPI
| Working directory: /home/zuh/Working/sya/4cm6A-chain_apo
|          Hostname: node15

  [-O]verwriting output

File Assignments:
|   MDIN: md_simulation.in                                                      
|  MDOUT: md_simulation42.out                                                   
| INPCRD: md_simulation41.rst                                                   
|   PARM: 4cm6A-chain_apo.prmtop                                                
| RESTRT: md_simulation42.rst                                                   
|   REFC: refc                                                                  
|  MDVEL: mdvel                                                                 
|   MDEN: md_simulation42.mden                                                  
|  MDCRD: md_simulation42.mdcrd                                                 
| MDINFO: mdinfo                                                                
|LOGFILE: logfile                                                               
|  MDFRC: mdfrc                                                                 


 Here is the input file:

polyA-polyT 10-mer: 100ps MD                                                   
 &cntrl                                                                        
  imin = 0, irest = 1, ntx = 7,                                                
  ntb = 2, pres0 = 1.0, ntp = 1,                                               
  taup = 2.0,                                                                  
  cut = 10.0, ntr = 0,                                                         
  ntc = 2, ntf = 2,                                                            
  tempi = 300.0, temp0 = 300.0,                                                
  ntt = 3, gamma_ln = 1.0,                                                     
  nstlim = 500000, dt = 0.002,                                                 
  ntpr = 1000, ntwx = 500, ntwr = 1000                                         
 /                                                                             
                                                                               


 
| ERROR:   I could not understand line  3269
-151.5212991 -24.8483053 546.3965801************-142.8141370-245.7454655        

*s in the inpcrd file often indicate an overflow of the Fortran format used
to store coordinates in the inpcrd/restart files. This often happens when
coordinates are not wrapped into the center cell (when iwrap = 0) and some
particles diffuse too far away. Try restarting from your last good restart
file and setting iwrap=1 or using a NetCDF restart file format. See the
Amber manual for details

Best Regards, Saman Yousuf Ali
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Received on Tue Nov 22 2016 - 22:00:02 PST
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