Hi,
I have problem to run sander on test file, could
anyone tell me what is wrong with the input file?
Input file ($AMBERHOME/test/vac_rna):
===========================================
test of vacuum minimization, on a stretch of A-RNA
&cntrl
cut=99.0, igb=0, imin=1,
ntpr=1, ntwr=100000, ntt=0,
ntb=0,
maxcyc=10,
&end
&ewald
eedmeth=5,
&end
======================================
after sander:
mpirun -np 1 sander -O -i gbin -c md4.x -o test.out
Output has errors like this:
=============================
1. RESOURCE USE:
EWALD SPECIFIC INPUT:
| Using the SGI specific (ZFFT3D) Fast Fourier
Transform
| Using the T3D specific (FFT3D0) Fast Fourier
Transform
Largest sphere to fit in unit cell has radius =
0.000
Ewald PARAMETER RANGE CHECKING:
parameter skinnb+cutoffnb: (nonbond list cut) has
value 0.10000E+03
This is outside the legal range
Lower limit: 0.00000E+00 Upper limit: 0.00000E+00
Check ew_legal.h
============================
Thanks,
qu
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Received on Mon Jun 02 2003 - 17:53:01 PDT
