Hi,
I'm trying run a vacuum simulation on a small alcohol (hexan-1-ol). I have
managed to minimise and run a short equilibration phase. However, the
simulation fails to run in the production phase. I have periodic boundary
turned off and implicit water turned off. The error I get is the following:
########################
| PMEMD implementation of SANDER, Release 10
| Run on 06/21/2012 at 22:40:52
[-O]verwriting output
File Assignments:
| MDIN: prod.in
| MDOUT: md_1.out
| INPCRD: ../cv/cv.rst
| PARM: ../leap/hex_ligand_vac.parm
| RESTRT: md_1.rst
| REFC: ../cv/cv.rst
| MDVEL: mdvel
| MDEN: mden
| MDCRD: md_1.crd
| MDINFO: mdinfo
|LOGFILE: logfile
Here is the input file:
Constant pressure constant temperature production run
&cntrl
nstlim=12500000, dt=0.002, ntx=5, irest=1, ntpr=500, ntwr=5000, ntwx=500,
temp0=300.0, ntt=1, tautp=2.0, ig=-1, cut=10.0, igb=0,
ntb=0, ntp=0,
ntc=2, ntf=2,
nrespa=1,
ntr=1,
&end
| INFO: Axis order optimization will be used.
| ERROR: nfft1 must be in the range of 6 to 512!
| ERROR: nfft2 must be in the range of 6 to 512!
| ERROR: nfft3 must be in the range of 6 to 512!
| ERROR: a must be in the range of 0.10000E+01 to 0.10000E+04!
| ERROR: b must be in the range of 0.10000E+01 to 0.10000E+04!
| ERROR: c must be in the range of 0.10000E+01 to 0.10000E+04!
| ERROR: fft_blk_y_divisor must be in the range of 2 to 1!
Input errors occurred. Terminating execution.
####################################################
####################################################
My input files for minimisation and equilibration are listed below:
#####################
Minimisation:
&cntrl
imin=1, ntmin=1, maxcyc=100000, ncyc=1500,
ntb=0, ntpr=5, ntwr=1000, drms=0.05, igb=0,
cut=9999.0,
/
######################
equilibration stage 1
&cntrl
nstlim=60000, dt=0.002, ntx=1, irest=0, ntpr=250, ntwr=500, ntwx=50,
tempi=100.0, temp0=300.0, ntt=1, tautp=2.0, ig=-1, igb=0,
ntb=0, ntp=0,
ntc=2, ntf=2,
nrespa=2, cut=10.0,
&end
Any help anyone could offer would be greatly appreciated.
Best regards,
GT
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Received on Fri Jun 22 2012 - 04:30:03 PDT
