Hi;
I am lmod calculations on a parallel version of sander (Amber 10). Unfortunately, some of my calculations stop with the following error message:
XMIN ERROR -4
Sometimes this happens even after several iterations of the LMOD algorithm i.e.
...
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
26 -9.7501E+03 9.8869E-01 3.8575E+01 H22 6477
BOND = 289.5861 ANGLE = 1198.0072 DIHED = 4060.6548
VDWAALS = -3408.4998 EEL = -29544.6812 EGB = -4708.5113
1-4 VDW = 1387.7714 1-4 EEL = 20689.8016 RESTRAINT = 285.8172
EAMBER = -10035.8712
End of LMOD requested XMIN relaxation
Start of LMOD requested XMIN relaxation
NSTEP ENERGY RMS GMAX NAME NUMBER
1 1.0771E+04 9.8869E-01 6.5058E+03 O 4154
BOND = 15604.5419 ANGLE = 2083.9978 DIHED = 4111.8390
VDWAALS = 274.3960 EEL = -30206.3812 EGB = -4325.4192
1-4 VDW = 1873.4051 1-4 EEL = 20728.9000 RESTRAINT = 626.0818
EAMBER = 10145.2793
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
33 -1.0885E+07 1.4863E+10 1.2723E+12 O 930
BOND = 1748.6644 ANGLE = 1996.5821 DIHED = 4120.1470
VDWAALS = -3096.9955 EEL = ************* EGB = -4578.5845
1-4 VDW = 1431.2920 1-4 EEL = 20713.6816 RESTRAINT = 343.3575
EAMBER = *************
End of LMOD requested XMIN relaxation
Start of LMOD requested XMIN minimization
NSTEP ENERGY RMS GMAX NAME NUMBER
1 -1.0885E+07 1.4863E+10 1.2723E+12 O 930
BOND = 1748.6644 ANGLE = 1996.5821 DIHED = 4120.1470
VDWAALS = -3096.9955 EEL = ************* EGB = -4578.5845
1-4 VDW = 1431.2920 1-4 EEL = 20713.6816 RESTRAINT = 343.3575
EAMBER = *************
XMIN ERROR: Status is -4
The input for one of the runs follows:
&cntrl
imin = 1,
ntx =1,
maxcyc = 2000,
ncyc = 2100,
ntb = 0,
ntmin=4,
ntpr=1,
ntr=1,
ntrx=1,
igb = 5,
cut = 15,
ntr=1,
restraint_wt=100,
restraintmask=':413 > .6.0 '
/
&lmod
conflib_size = 30,
number_lmod_iterations = 30,
total_low_modes = 10,
explored_low_modes = 5,
number_free_rotrans_modes = 0,
energy_window = 50.0,
lmod_minimize_grms = 0.1,
arnoldi_dimension = 50,
matrix_vector_product_method = 'forward',
frequency_eigenvector_recalc = 6,
lmod_restart_frequency = 5,
restart_pool_size = 3,
number_lmod_moves = 0,
lmod_step_size_max = 5.0,
lmod_step_size_min = 2.0,
lmod_relax_grms = 1.0,
Monte_Carlo_method = 'Metropolis',
rtemperature = 1.5,
number_ligands = 1,
ligstart_list = '[6449]',
ligend_list = '[6502]',
ligcent_list = '[0]',
rotmin_list = '[20]',
rotmax_list = '[180]',
trmin_list = '[0.1]',
trmax_list = '[1.0]',
frequency_ligand_rotrans = 1,
number_ligand_rotrans = 5,
conflib_filename = '701339-1.lmod_dock_conflib',
lmod_trajectory_filename = '701339-1.lmod_dock_trajectory',
lmod_job_title = '701339-1 lmod-dock test job',
lmod_verbosity = 2,
random_seed = 314159,
lbfgs_memory_depth = 3,
xmin_method = 'LBFGS',
xmin_verbosity = 0
/
Does anyone have any suggestions?
Thanks;
-Sergio
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Received on Mon Feb 07 2011 - 17:00:02 PST
