求助：rerun获取能量组信息后温度和压力异常

WuQs

在进行相互作用力分析的时候，我是先进行正常md ,然后稍微处理了下轨迹，再使用sob老师培训上教的进行rerun

gmx grompp -f md.mdp -c md.gro -p .top -o mdrerun.tpr -n index.ndx
gmx mdrun -v -deffnm mdrerun -rerun md.xtc -ntmpi 1

但是不知道为什么rerun之后再检查新的文件的温度和压力，温度变为0了，压力也很大；我想问一下，为什么会出现这种情况，以及这是不是可以忽略的问题；非常感谢

mdrun时的warning
Velocities were taken from a Maxwell distribution at 288.15 K
Removing all charge groups because cutoff-scheme=Verlet
Number of degrees of freedom in T-Coupling group System is 24669.00
Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 288.15 K
Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm
Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm
Note that mdrun will redetermine rlist based on the actual pair-list setup
Calculating fourier grid dimensions for X Y Z
Using a fourier grid of 40x40x40, spacing 0.113 0.113 0.113
Estimate for the relative computational load of the PME mesh part: 0.20
This run will generate roughly 12 Mb of data

sobereva

完全没必要管这个
rerun过程无法产生速度，因此温度毫无意义
rerun目的也不是计算原子受力，依赖于原子受力得到的压力也没意义