1 Start reading THETA_PDB
3 Nose-Hoover bath calculation
4 Mol.Phys. 87 1117 (1996) Martyna et al.
9 acceleration/energy drift too large 60509.0840965407
10 2009862066.08707 split increased to 2 itime 615542
12 acceleration/energy drift too large 8.36108835545887
13 10.3419285707564 split increased to 2 itime 992532
15 acceleration/energy drift too large 10.5635007751565
16 19.4216957429601 split increased to 2 itime 766305
18 acceleration/energy drift too large 9.70781526288116
19 14.4196992513867 split increased to 2 itime 793876
21 acceleration/energy drift too large 16.5925673447319
22 76.5976289448367 split increased to 2 itime 829316