Dear All,
I performed a MD simulation under amoeba force field with pmemd.amoeba.MPI
in amber14.
The minimization terminates normally. However, when the heat simulation
reached 9.0 ps, it was interrupted with the message " Too many
dipole_dipole interactions for allocated".
I checked my input files and didn't find errors. So I am confused.
Can somebody give me some suggestions? Thank you very much.
Here is my heat.in file:
&cntrl
ntx=1,irest=0,
nstlim=200000,
ntpr=500, ntwr=500,ntave=500,
nscm=500,ntwx=500,
dt=0.001, vlimit=10.0,
cut=10.,maxcyc=50,ntmin=2,imin=0,
ntt=1, temp0=300.0,tempi=0.0,tautp=0.5,
iamoeba=1
/
&ewald
nfft1=64,nfft2=64,nfft3=64,
skinnb=2.,nbtell=0,order=5,ew_coeff=0.5446,
/
&amoeba
do_bond=1,do_ureyb=1,do_reg_angle=1,do_trig_angle=1,
do_opbend=1,do_torsion=1,do_pi_torsion=1,do_strbend=1,
do_torsion_torsion=1,do_amoeba_nonbond=1,
dipole_scf_tol = 0.01,dipole_scf_iter_max=20,
sor_coefficient=0.7,ee_damped_cut=4.5,ee_dsum_cut=6.7,
beeman_integrator=0,
/
EOF
and when it runs to 9000,
.....
NSTEP = 9000 TIME(PS) = 9.000 TEMP(K) = 1.68 PRESS =
0.0
Etot = 41.1508 EKtot = 67.9002 EPtot =
68.8768
BOND = 39.4130 ANGLE = 33.7911 DIHED =
4.5198
1-4 NB = 13.2518 1-4 EEL = 0.0000 VDWAALS =
126.6247
EELEC = 88.1182 EHBOND = 0.0000 RESTRAINT =
0.0000
EPOLZ = 54.7209
Dipole convergence: rms = 0.166E-03 iters = 0.00
------------------------------------------------------------------------------
|===============================================================================
Too many dipole_dipole interactions for allocated
Best Regards,
Tong
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Received on Tue Oct 28 2014 - 22:30:02 PDT
