Dear AMBEr users,
I am not able to convert my *.rst file into the *pdb - the command I used
is ambpdb -p prmtop <*rst> *.pdb. It is very strange as the simulations
are run for 30ns.
after running ambpdb -I have
| New format PARM file being parsed.
| Version = 1.000 Date = 04/09/14 Time = 15:01:14
forrtl: severe (64): input conversion error, unit 5, file stdin
Image PC Routine Line Source
libintlc.so.5 00007FF4C016B9AA Unknown Unknown Unknown
libintlc.so.5 00007FF4C016A4A6 Unknown Unknown Unknown
libifcore.so.5 00007FF4C11297AC Unknown Unknown Unknown
libifcore.so.5 00007FF4C109CE42 Unknown Unknown Unknown
libifcore.so.5 00007FF4C109C2E6 Unknown Unknown Unknown
libifcore.so.5 00007FF4C10D7C34 Unknown Unknown Unknown
ambpdb 0000000000410E0D Unknown Unknown Unknown
ambpdb 0000000000404325 Unknown Unknown Unknown
ambpdb 000000000040120C Unknown Unknown Unknown
libc.so.6 00007FF4BFC0F1A6 Unknown Unknown Unknown
ambpdb 0000000000401109 Unknown Unknown Unknown
I have chcecked the *rst file and seems to be ok and the simulations
finished correctly. However when I try to use this *rst file for the next
production run I got an error in *out file:
| Flags: MPI
getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read
and simulations stoped.
the input file:
production
production
&cntrl
imin = 0, irest = 1, ntx = 7,
ntb = 2, pres0 = 1.0, ntp = 1,
taup = 2.0,
cut = 10, ntr = 0,
ntc = 2, ntf = 2,
tempi = 298.15, temp0 = 298.15,
ntt = 3, gamma_ln = 1.0,
nstlim = 250000, dt = 0.002,
ntpr = 200, ntwx = 200, ntwr = 200
/
Any ideas why this error comes up?
Best regards
Urszula Uciechowska
-----------------------------------------
Ta wiadomość została wysłana z serwera Uniwersytetu Gdańskiego
http://www.ug.edu.pl/
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Received on Wed Aug 20 2014 - 01:30:03 PDT
