Files
lammps/examples/mdi/log.17Jun22.aimdpy.driver.tcp.2
2022-06-17 11:00:59 -06:00

12 lines
750 B
Groff

Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769
Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177
Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774
Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781
Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791
Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801
Step 6: MM energy 2.01668, QM energy -6.63442, Total energy -4.61773
Step 7: MM energy 1.95826, QM energy -6.57526, Total energy -4.617
Step 8: MM energy 1.88618, QM energy -6.50272, Total energy -4.61654
Step 9: MM energy 1.7996, QM energy -6.4154, Total energy -4.6158
Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166