huangchieh
commented
2 months ago Job running
JOBID PARTITION NAME USER ST TIME NODES NODELIST(REASON)
1548140 batch-skl AIMD huangj4 R 1:04:04 16 skl[4-6,25-26,28-31,33-34,38-40,43-44] SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 0.6 0.01131226 -2120.3990463660 -2.12E+03
2 OT LS 0.46E+00 0.2 -2144.6468669702
3 OT CG 0.46E+00 0.4 0.00839037 -2164.3011858143 -4.39E+01
4 OT LS 0.28E+00 0.3 -2173.0432273328
5 OT CG 0.28E+00 0.4 0.00829221 -2177.3256977058 -1.30E+01
6 OT LS 0.18E+00 0.2 -2183.0012649424
7 OT CG 0.18E+00 0.4 0.00523535 -2185.7465790491 -8.42E+00
8 OT LS 0.41E+00 0.3 -2191.4305605816
9 OT CG 0.41E+00 0.5 0.00353151 -2194.3638189422 -8.62E+00
10 OT LS 0.46E+00 0.3 -2198.7535069739
11 OT CG 0.46E+00 0.4 0.00256797 -2198.7905240529 -4.43E+00
12 OT LS 0.49E+00 0.3 -2201.1830831594
13 OT CG 0.49E+00 0.4 0.00189869 -2201.1874560418 -2.40E+00
14 OT LS 0.49E+00 0.2 -2202.5081652569
15 OT CG 0.49E+00 0.4 0.00146071 -2202.5080986744 -1.32E+00
In case we need more AIMD data, I submitted an 120 ps simulation on Aalto Triton. It is queuing right now, and ~expected to be finished within three days~ when it starts to run. fe153d5cde5167d35dfe42420c75265634240555