AMBER Archive (2002)

Subject: Roar 2.1 with Amber7

From: Soonmin Jang (sjang_at_protege.snu.ac.kr)
Date: Tue Apr 09 2002 - 22:39:07 CDT

Dear Amber users,

I was trying to run roar with amber7 but I got following error message.

cqd1[temp3] 1> roar -i run.in -p met.parm -c restrt.min
? FORTRAN Runtime Error:
? Attempt to read past end of file
? READ(UNIT=5,...
cqd1[temp3] 1>

Here is my input file "run.in".

cqd1[temp3] 1> more run.in
 &cntrl
   ntb=0, igb=0, ig=23326, ntcm=1, nscm=5000,
   imin=0, irest=0, ntx=1,
   ntorp=2, nchain=1, mtstat(1)=2, nc=1,
   tempi=300.0, ntt=1, temp0=300.0,
   nstlim=5000000, dt=0.001,
   ntwe=500, ntwx=500, ntpr=1000,
 &end

cqd1[temp3] 1>

I got file "mdout".

cqd1[temp3] 1> more mdout

          ------------------------------------------------------
                           ROAR 2.1
          From the Merz Lab at Penn State University
          ------------------------------------------------------

File Assignments:
 MDIN : run.in
 MDOUT: mdout
 INPCR: restrt.min
 PARM : met.parm
 RESTR: restrt
 REFC : refc
 MDVEL: mdvel
 MDEN : mden
 MDCRD: mdcrd
 MDINF: mdinfo

 
 Here is the input file:
 
 &cntrl
   ntb=0, igb=0, ig=23326, ntcm=1, nscm=5000,
   imin=0, irest=0, ntx=1,
   ntorp=2, nchain=1, mtstat(1)=2, nc=1,
   tempi=300.0, ntt=1, temp0=300.0,
   nstlim=5000000, dt=0.001,
   ntwe=500, ntwx=500, ntpr=1000,
 &end
                                                                               
-------------------------------------------------------------------------------

   1. R E S O U R C E U S E

 &cntrl WARNING:FAST WATER IS NOT AVAILABLE HERE, JFASTW= 4
cqd1[temp3] 1>

It is running OK with sander though.
Any idea what went wrong here ?
Thank you.

Soo