Dear Amber users -
What is the correct format for box dimensions in the inpcrd file?
Using the format suggested in
http://ambermd.org/formats.html#restart,
one can assume that last line of the *inpcrd* should contain three
numbers in the same format as coordinates above. However, I am getting
the following error -
| Run on 06/03/2012 at 15:04:26
File Assignments:
| MDIN: mdin
| MDOUT: mdout
|INPCRD: inpcrd
| PARM: prmtop
|RESTRT: restrt
| REFC: refc
| MDVEL: mdvel
| MDEN: mden
| MDCRD: mdcrd
|MDINFO: mdinfo
| MTMD: mtmd
|INPDIP: inpdip
|RSTDIP: rstdip
|INPTRA: inptraj
|
Here is the input file:
Periodic Dynamics Test Run
&cntrl
imin = 0,
ntb = 2, (periodic system)
pres0 = 1, (target pressure in bars)
comp = 44.6, (compressibility for NPT)
taup = 5.0, (time constant for NPT)
ntp=1, (isotropic pressure coupling)
igb = 0, ntpr = 100, ntwx = 100,
ntt = 3, gamma_ln = 1.0,
tempi = 300.0, temp0 = 300.0,
nstlim = 100000, dt = 0.001,
cut = 16.0
/
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: MPI
getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read
peek_ewald_inpcrd: SHOULD NOT BE HERE
So, what can be the reason of failure?
Thank you,
Vitaly Chaban
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Received on Sun Jun 03 2012 - 12:30:04 PDT
