Hi,
I did an equilibration run using amber8, with the following input file:
&cntrl
IBELLY=0, nstlim=100000, dt=0.001,
irest=1, ntx=7,
cut=9.0, nsnb=10, ntwx=1000, ntpr=1000,
scnb=2.0, scee=1.2,
ntt=1, temp0=300.0, tempi=300.0,
ntb=2, ntf=2, ntc=2, ntp=1,
ntcm=1, nscm=500,
&end
&ewald
use_pme=1, vdwmeth=0, eedmeth=1, ischrgd=0,
nbflag=1, skinnb=1.0,
&end
But everytime the job terminates abnormally with the following error msg:
lib-4324 : UNRECOVERABLE library error
Encountered during a namelist READ from unit 5
Fortran unit 5 is connected to a sequential formatted text file: "mdin.1"
IOT Trap
MPI: MPI_COMM_WORLD rank 0 has terminated without calling MPI_Finalize()
MPI: aborting job
MPI: Received signal 6
Can someone tell me what I am doing wrong/missing here ?
Thanks,
Vasu Chandrasekaran
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Vasu Chandrasekaran
Doctoral Candidate
Department of Pharmaceutical and Biomedical Sciences
University of Georgia
Athens, GA 30602
Ph: 706-542-4205 (Office)
706-296-7894 (Cell)
URL: http://www.arches.uga.edu/~vasu
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Received on Wed Sep 20 2006 - 06:07:02 PDT
