Dear users,
could I ask a question on expanded ensemble error? Thanks!
“Fatal error:
Something wrong in choosing new lambda state with a Gibbs move – probably
underflow in weight determination.”
The info in log file:
Denominator is: 0 1.0000000000e+00
i dE numerator weights
0 -1.8443492188e+04 0.0000000000e+00 0.0000000000e+00
1 -1.8405183594e+04 0.0000000000e+00 1.1400644779e+00
2 -1.8367083984e+04 0.0000000000e+00 2.0722191334e+00
3 -1.8329523438e+04 0.0000000000e+00 2.4667289257e+00
4 -1.8292087891e+04 0.0000000000e+00 2.7338209152e+00
5 -1.8253929688e+04 0.0000000000e+00 3.7241034508e+00
6 -1.8066917969e+04 0.0000000000e+00 4.8981852531e+00
7 -1.7880574219e+04 0.0000000000e+00 5.4050273895e+00
8 -1.7693933594e+04 0.0000000000e+00 6.2065773010e+00
9 -1.7507607422e+04 0.0000000000e+00 6.6961321831e+00
10 -1.7321205078e+04 0.0000000000e+00 7.2594347000e+00
11 -1.7134960938e+04 0.0000000000e+00 7.6651544571e+00
12 -1.6948511719e+04 0.0000000000e+00 8.2768507004e+00
13 -1.6762585938e+04 0.0000000000e+00 8.3640069962e+00
14 -1.6577029297e+04 0.0000000000e+00 8.0818529129e+00
15 -1.5648915039e+04 0.0000000000e+00 7.0065402985e+00
16 -1.4722797852e+04 0.0000000000e+00 3.9344332218e+00
17 -1.3797382812e+04 0.0000000000e+00 1.5949715674e-01
18 -1.2872757812e+04 0.0000000000e+00-4.4049539566e+00
19 -1.1949019531e+04 0.0000000000e+00-9.8564634323e+00
20 -1.1026091797e+04 0.0000000000e+00-1.6118778229e+01
21 -1.0104331055e+04 0.0000000000e+00-2.3547641754e+01
22 -9.1812685547e+03 0.0000000000e+00-2.9676136017e+01
23 -8.2596679688e+03 0.0000000000e+00-3.7266098022e+01
24 -7.3385991211e+03 0.0000000000e+00-4.5386684418e+01
25 -6.4179218750e+03 0.0000000000e+00-5.3898242950e+01
26 -5.4988286133e+03 0.0000000000e+00-6.3995704651e+01
27 -4.5796215820e+03 0.0000000000e+00-7.3978668213e+01
28 -3.6609833984e+03 0.0000000000e+00-8.4530677795e+01
29 -2.7429001465e+03 0.0000000000e+00-9.5637756348e+01
30 -1.8258344727e+03 0.0000000000e+00-1.0776115417e+02
31 -1.6428089600e+03 0.0000000000e+00-1.1057450867e+02
32 -1.4597258301e+03 0.0000000000e+00-1.1332920837e+02
33 -1.2767027588e+03 0.0000000000e+00-1.1614393616e+02
34 -1.0934908447e+03 0.0000000000e+00-1.1876979828e+02
35 -9.1102221680e+02 0.0000000000e+00-1.2213902283e+02
36 -7.2815191650e+02 0.0000000000e+00-1.2510649109e+02
37 -5.4625793457e+02 0.0000000000e+00-1.2905139160e+02
38 -3.6332806396e+02 0.0000000000e+00-1.3195939636e+02
39 -1.8142149353e+02 0.0000000000e+00-1.3589056396e+02
40 -1.4486830139e+02 0.0000000000e+00-1.3650460815e+02
41 -1.0868362427e+02 0.0000000000e+00-1.3748808289e+02
42 -7.2323928833e+01 3.8914978522e-32-1.3829550171e+02
43 -3.6659072876e+01 1.1999604744e-16-1.3979891968e+02
44 0.0000000000e+00 1.0000000000e+00-1.4045098877e+02
MC-lambda information
Wang-Landau incrementor is: 0.14412
N FEPL Count G(in kT) dG(in kT)
1 0.000 0 0.00000 1.14006
2 0.002 1 1.14006 0.93215
3 0.004 0 2.07222 0.39451
4 0.006 0 2.46673 0.26709
5 0.008 1 2.73382 0.99028
6 0.010 1 3.72410 1.17408
7 0.020 1 4.89819 0.50684
8 0.030 1 5.40503 0.80155
9 0.040 1 6.20658 0.48955
10 0.050 1 6.69613 0.56330
11 0.060 3 7.25943 0.40572
12 0.070 1 7.66515 0.61170
13 0.080 3 8.27685 0.08716
14 0.090 5 8.36401 -0.28215
15 0.100 9 8.08185 -1.07531
16 0.150 11 7.00654 -3.07211
17 0.200 11 3.93443 -3.77494
18 0.250 8 0.15950 -4.56445
19 0.300 9 -4.40495 -5.45151
20 0.350 9 -9.85646 -6.26231
21 0.400 14 -16.11878 -7.42886
22 0.450 21 -23.54764 -6.12849
23 0.500 17 -29.67614 -7.58996
24 0.550 15 -37.26610 -8.12059
25 0.600 8 -45.38668 -8.51156
26 0.650 5 -53.89824 -10.09746
27 0.700 8 -63.99570 -9.98296
28 0.750 6 -73.97867 -10.55201
29 0.800 9 -84.53068 -11.10708
30 0.850 9 -95.63776 -12.12340
31 0.900 7 -107.76115 -2.81335
32 0.910 8 -110.57451 -2.75470
33 0.920 7 -113.32921 -2.81473
34 0.930 11 -116.14394 -2.62586
35 0.940 9 -118.76980 -3.36922
36 0.950 15 -122.13902 -2.96747
37 0.960 16 -125.10649 -3.94490
38 0.970 19 -129.05139 -2.90800
39 0.980 18 -131.95940 -3.93117
40 0.990 21 -135.89056 -0.61404
41 0.992 18 -136.50461 -0.98347
42 0.994 20 -137.48808 -0.80742
43 0.996 20 -138.29550 -1.50342
44 0.998 23 -139.79892 -0.50795 <<
45 1.000 20 -140.30687 0.00000
mdp file:
nstexpanded = 250 ; 250 steps x 0.002ps = 0.5ps
lmc-stats = wang-landau
lmc-move = metropolized-gibbs
lmc-seed = -1
wl-ratio = 0.7
wl-scale = 0.8
init-wl-delta = 10.0
lmc-gibbsdelta = -1
nst-transition-matrix = 250000 ; 500ps
symmetrized-transition-matrix = yes
; init-lambda-weights = ; default is all zero vector, so I do not set this
lmc-weights-equil = wl-delta
weight-equil-wl-delta = 0.00001
Thanks!