Dear amber users.
I installed amber9 single version in intel itanium server called white box.
After install, I runned testcase with make test.sander.QMMM.
In crambin_md.out, I got strange messages as follow.
QMMM: WARNING!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: Job will continue with unconverged SCF. Warning energies
QMMM: and forces for this step will not be accurate.
QMMM: E = -0.2405E+06 DeltaE = 0.3389E-01 DeltaP = 0.2716E-01
QMMM: Smallest DeltaE = 0.3947E-02 DeltaP = 0.5110E-01 Step = 74
vlimit exceeded for step 12; vmax = 97.6111
NSTEP = 13 TIME(PS) = 0.013 TEMP(K) =225909.57 PRESS = 0.0
Etot = 451172.1988 EKtot = 430968.5927 EPtot = 20203.6062
BOND = 4024.0664 ANGLE = 1678.7050 DIHED = 287.1010
1-4 NB = 711.2278 1-4 EEL = 1392.5041 VDWAALS = 14500.9432
EELEC = -2655.7647 EHBOND = 0.0000 RESTRAINT = 0.0000
PM3ESCF= 264.8234
------------------------------------------------------------------------------
vlimit exceeded for step 13; vmax = 166.7207
NSTEP = 14 TIME(PS) = 0.014 TEMP(K) =238315.34 PRESS = 0.0
Etot = NaN EKtot = 454635.1305 EPtot = NaN
BOND = 7272.5566 ANGLE = 3034.5161 DIHED = NaN
1-4 NB = 29205.4903 1-4 EEL = 1393.4460 VDWAALS = 17384.2129
EELEC = -2585.3770 EHBOND = 0.0000 RESTRAINT = 0.0000
PM3ESCF= 607.2381
------------------------------------------------------------------------------
In other output file this messages were appeared.
How can I overcom this warning?
Take care.
