Start reading THETA_PDB End reading THETA_PDB Nose-Hoover bath calculation Mol.Phys. 87 1117 (1996) Martyna et al. NVT-XI-RESPA algorithm Temperature: 300.00000 Q = 1.00000 H0= 216.062823208447 acceleration/energy drift too large 60509.0840965407 2009862066.08707 split increased to 2 itime 615542 itsplit 1 acceleration/energy drift too large 8.36108835545887 10.3419285707564 split increased to 2 itime 992532 itsplit 1 acceleration/energy drift too large 10.5635007751565 19.4216957429601 split increased to 2 itime 766305 itsplit 1 acceleration/energy drift too large 9.70781526288116 14.4196992513867 split increased to 2 itime 793876 itsplit 1 acceleration/energy drift too large 16.5925673447319 76.5976289448367 split increased to 2 itime 829316 itsplit 1