simple MD is running but REM is not,
the error :Error: ifbox=2 in prmtop but angles are not correct,
says that the rst and prmtopp files box doen't match each other.
What should i do
REgards'
Carlos Simmerling <carlos.simmerling.gmail.com> wrote: can you run normal MD starting with the same inpcrd and prmtop?
On 6/18/07, priya priya <priyaanand_27.yahoo.co.in > wrote:Dear all
i am facing problem running rem on amber9.when i submit my job it gives an error in output file:
Error: ifbox=2 in prmtop but angles are not correct
*** input error(s)
MY input file is as follows:
am15.in - igb = 0
&cntrl
imin = 0, nstlim = 10000, dt = 0.002,
ntx = 5, temp0 = 273.0,
ntt = 1, tol = 0.000001, saltcon = 0.2,
ntc = 2, ntf = 1, ntb = 0, nsnb = 20,
ntwx = 500, ntwe = 500, ntwr = 500, ntpr = 500,
scee = 1.2, cut = 99.0,
ntr = 0, tautp = 0.1, offset = 0.09,
nscm = 500, igb = 1, numexchg = 40000,
irest = 1, ntave = 0,
and in th error file it gives that :
[7] MPI Abort by user aborting program !
PSE: [7(5483)] Aborting program
PSE: [7]: Killing all processes, reason: Abort
forrtl: error (78): process killed (SIGTERM)
forrtl: error (78): process killed (SIGTERM)
PSIlogger: Child with rank 6 exited with status 1.
[4] MPI Abort by user aborting program !
PSE: [4(5470)] Aborting program
PSE: [4]: Killing all processes, reason: Abort
PSIlogger: Child with rank 7 exited with status 1.
PSIlogger: Child with rank 5 exited with status 1.
forrtl: error (78): process killed (SIGTERM)
PSIlogger: Child with rank 0 exited with status 1.
PSIlogger: Child with rank 4 exited with status 1.
forrtl: error (78): process killed (SIGTERM)
forrtl: error (78): process killed (SIGTERM)
PSIlogger: Child with rank 2 exited with status 1.
please help.
Regards
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Received on Wed Jun 20 2007 - 06:07:22 PDT
