请问大家在运行nvt平衡时有没有出现过下面情况:在gmx grompp -f nvt.mdp -c em.gro -r em.gro -p topol.top -n index.ndx -o nvt.tpr这步还是好好的,但是在运行下一步:gmx mdrun -deffnm nvt时就出现了下面情况,没有运行完就结束了,求知道得友友解答!
Update groups can not be used for this system because there are three or more consecutively coupled constraints
1 GPU selected for this run.
Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node:
PP:0,PME:0
PP tasks will do (non-perturbed) short-ranged interactions on the GPU
PP task will update and constrain coordinates on the GPU
PME tasks will do all aspects on the GPU
Using 1 MPI thread
Using 16 OpenMP threads
Back Off! I just backed up nvt.xtc to ./#nvt.xtc.1#
Back Off! I just backed up nvt.edr to ./#nvt.edr.1#
starting mdrun 'Protein in water'
50000 steps, 100.0 ps.
E:\PIK3CA-Hypericin-MD> (, 下载次数 Times of downloads: 4)