The value of E_long (edit: E_coul) changes after a run 0
has been used. It is a small variation, but is consistent and only happens once. Consider the following sequence of commands:
run 10
run 0 # Same value of the last step.
run 0 # Here it changes!
run 0 # From now on, it stays constant.
run 0
run 0
This issue happens consistently across versions from 2019 to 22 Mar 2022. I am attaching a simple example to demonstrate this behaviour:
grep " 10 " tip3p_aa_02.log
Step TotEng E_vdwl E_coul E_long KinEng PotEng Temp
10 -7931.6387 2139.1969 39177.767 -51061.339 1812.7368 -9744.3755 304.21993
10 -7931.6387 2139.1969 39177.767 -51061.339 1812.7368 -9744.3755 304.21993
10 -7931.5945 2139.1969 39177.811 -51061.339 1812.7368 -9744.3313 304.21993
10 -7931.5945 2139.1969 39177.811 -51061.339 1812.7368 -9744.3313 304.21993
10 -7931.5945 2139.1969 39177.811 -51061.339 1812.7368 -9744.3313 304.21993
10 -7931.5945 2139.1969 39177.811 -51061.339 1812.7368 -9744.3313 304.21993
tip3p_box.data.gz (59.7 KB)
tip3p_aa_02.in (970 Bytes)