AMBER Archive (2009)

Subject: [AMBER] PMEMD error message

From: neville forlemu (neville_forlemu_at_yahoo.com)
Date: Sun Mar 08 2009 - 15:37:09 CDT

Hello

I get this error message, when I use the following command to heat up my system.  It is complaining about a format error in my heat.in file. The file is shown below, has anyone had this problem and if yes what exactly in the file is it complaining. Thanks

mpirun -np 4 /opt/brinsoft/amber8/exe/pmemd -O -i heat.in -o heat.out
-p joxfact_wat.top -c joxfact_watmin.rst -r heat.rst -x heat.mdcrd -ref
joxfact_watmin.rst

lib-4324 : UNRECOVERABLE library error

Encountered during a namelist READ from unit 5

Fortran unit 5 is connected to a sequential formatted text file: "heat.in"

IOT Trap

MPI: MPI_COMM_WORLD rank 0 has terminated without calling MPI_Finalize()

MPI: aborting job

MPI: Received signal 6

This is my heat.in file
heating solvated joxfact complex                                            

 &cntrl                                                                       

 imin=0,irest=0,ntx=1,                                                        

 nstlim=50000,dt=0.002                                                        

 ntc=2,ntf=2,                                                                 

 cut=12.0,ntb=1,                                                              

 ntpr=500,ntwx=500,                                                           

 ntt=3,gamma_ln=2.0,                                                          

 tempi=0.0,tempO=300.00,                                                      

 ntr=1,restraintmask=':1-50000',                                              

 restraint_wt=2.0,                                                            

 nmropt=1                                                                     

/                                                                             

&wt TYPE='TEMPO',istep1=0,istep2=25000,                                       

 value1=0.1,value2=300.0,/                                                    

&wt TYPE='END'/

Thanks
Dadado

      
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