AMBER Archive (2007)

Subject: RE: AMBER: invalid digit '*' in the input file

From: Hayden Eastwood (s0237717_at_sms.ed.ac.uk)
Date: Mon Nov 12 2007 - 09:10:03 CST

Hi There

I'm not an expert on amber but looking at your input, you appear to be
missing a comma after taup=2.0 - this might be causing problems. See what
happens if you insert a comma at that location.

Best

hayden

Dear Amber users,

I am having troubles with several AMBER calculations. Some of them finish
with an error (in the error file) of the type of:

1525-097 A READ statement using decimal base input found the invalid digit
'*'
in the input file. The program will recover by assuming a zero in its
place.
1525-097 A READ statement using decimal base input found the invalid digit
'*'
in the input file. The program will recover by assuming a zero in its
place.
1525-097 A READ statement using decimal base input found the invalid digit
'*'
in the input file. The program will recover by assuming a zero in its
place.
(...)
srun: error: s05c5b05: task[8-11]: Segmentation fault
srun: Job Failed

The input file is OK, since I have used it for the previous simulations:

 &cntrl
  imin=0,
  irest=1,
  ntx=7,
  ntb=2,
  cut=10,
  pres0=1.0,
  ntp=1,
  taup=2.0
  ntr=0,
  ntc=2,
  ntf=2,
  tempi=300.0,
  temp0=300.0,
  ntt=3,
  gamma_ln=0.1,
  nstlim=700000,
  dt=0.002,
  ntpr=1000,
  ntwx=1000,
  ntwr=1000
 /

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