Hi,
I run 'mpirun -np 16 sander.MPI -O -i npt.in -o B2.out -c B.rst -p B.prmtop -r B2.rst' using amber10.
Input file npt.in:
Title ...
&cntrl
irest=0,
nstlim=100000000,
ntpr=100, ntwr=100,ntave=100,
nscm=500,ntwx=500,
dt=0.001, vlimit=10.0,
cut=10.,imin=0,
ntt=3,temp0=298,gamma_ln=5,
ntb=2, ntp=1, pres0=1.0, taup=1.0,iamoeba=1
/
&ewald
nfft1=50,nfft2=50,nfft3=50,
skinnb=0.8,nbtell=0,order=5,ew_coeff=0.36,
/
&amoeba
do_induced=1,do_recip=1,do_direct=1,do_adjust=1,
do_amoeba_nonbond=1,do_amoeba_valence=1,beeman_integrator=1,
do_bond=1,do_ureyb=1,do_reg_angle=1,do_trig_angle=1,
do_opbend=1,do_torsion=1,do_str_torsion=1,do_pi_torsion=1,do_strbend=1,
do_torsion_torsion=1,
do_vdw=1,do_vdw_longrange=1,do_vdw_taper=1,
do_self=1,dipole_scf_tol = 0.01,dipole_scf_iter_max=30,
sor_coefficient=0.7,ee_damped_cut=4.5,ee_dsum_cut=6.8,
/
Then there is a error :Unit 16 Error on OPEN: B2.rst.
B2.rst is a output file.
Thank you in advance.
Guowei
2014-09-27
m13654940810
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Sep 26 2014 - 20:00:02 PDT
