Hello,
I run simulation with amoeba force field using pmemd.amoeba.MPI,and there is a error "Too many diple_dipole interactions for allocated".
input file:
Title ...
&cntrl
irest=0,
nstlim=100000,
ntpr=100, ntwr=100,ntave=100,
nscm=500,ntwx=500,
dt=0.001, vlimit=10.0,
cut=10.,imin=0,
ntt=1, temp0=298.0,tempi=298.0,tautp=0.5,
ntb=2, ntp=1, pres0=1.0, taup=1.0,iamoeba=1
/
&ewald
nfft1=50,nfft2=54,nfft3=64,
skinnb=2,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,
/
What's the reason?
Thank you for your help.
Guowei
2014-09-30
m13654940810
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Sep 30 2014 - 01:30:02 PDT
