[gmx-users] Error:EM did not converge while using polarizable ion
折晓会
shexh19 at hotmail.com
Sat Aug 1 01:15:07 CEST 2015
Dear all,
I am now trying to simulation polarizable LiCl solutions with Gromacs 5.0.5, where SWM4-NDP water model and corresponding polarizable ion model are used. The force field files come from professor Spoel and can be found in the website http://virtualchemistry.org/pol.php.
During the simulation, error occurs:
step 63: EM did not converge in 100 iterations, RMS force 159.892
step 64: EM did not converge in 100 iterations, RMS force 542.311
step 65: EM did not converge in 100 iterations, RMS force 1064.542
step 66: EM did not converge in 100 iterations, RMS force 1168.229
step 67: EM did not converge in 100 iterations, RMS force 853.824
step 68: EM did not converge in 100 iterations, RMS force 842.719
step 69: EM did not converge in 100 iterations, RMS force 1211.043
step 70: EM did not converge in 100 iterations, RMS force 2015.682
step 71: EM did not converge in 100 iterations, RMS force 2926.036
step 72: EM did not converge in 100 iterations, RMS force 3314.541
step 73: EM did not converge in 100 iterations, RMS force 4813.701
step 74: EM did not converge in 100 iterations, RMS force 9258.925
step 76: EM did not converge in 100 iterations, RMS force 1761.227
step 77: EM did not converge in 100 iterations, RMS force 589.506
Segmentation fault (core dumped)
I also try to simulate the pure water with SWM4-NDP model, and it works well. I am wondering if anyone can help me. I failed to find answers on Google and am stuck here for a long time.
The force field for ions are as follows:
; Lithium, Li+
[ moleculetype ]
; molname nrexcl
Li 1
[ atoms ]
; id at type res nr residu name at name cg nr charge
1 Lic 1 Li Lic1 1 1.3104270
2 Lis 1 Li Lis1 1 -0.3104270
[ polarization ]
; See notes above. alpha (nm^3)
1 2 1 0.000032
; Chloride, Cl-
[ moleculetype ]
; molname nrexcl
Cl 1
[ atoms ]
; id at type res nr residu name at name cg nr charge
1 Clc 1 Cl Clc1 1 2.4571870
2 Cls 1 Cl Cls1 1 -3.4571870
[ polarization ]
; See notes above. alpha (nm^3)
1 2 1 0.003969
Any help will be appreciated!
Best wishes,
Xiaohui She
Ph.D. University of Wisconsin-Madison
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