+++ /dev/null
- 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