求解答，使用gromacs+cp2k,完成正常安装，按照例子测试，grompp后没生成cp2k的inp

flyingcitylp

请教大佬，跑nma的例子grompp这步没有生成cp2k.inp文件，下面没法跑, 求解答是哪里的问题，安装的gromacs2023+cp2k，编译都正常。

Working dir:  /home/guest/test/gromacs-2022-cp2k-tutorial-master/nma
Command line:
  gmx_mpi_d grompp -f em.mdp -p topol.top -c conf.gro -o nma-em.tpr

Setting the LD random seed to 1874846589

Generated 100032 of the 100128 non-bonded parameter combinations
Generating 1-4 interactions: fudge = 1

Generated 65937 of the 100128 1-4 parameter combinations

Excluding 3 bonded neighbours molecule type 'Other_chain_X'
Analysing residue names:
There are:     1      Other residues
Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
Number of degrees of freedom in T-Coupling group rest is 33.00
The integrator does not provide a ensemble temperature, there is no system ensemble temperature

QMMM Interface with CP2K is active, topology was modified!
Number of QM atoms: 12
Number of MM atoms: 0
Total charge of the classical system (before modifications): 0.00000
Classical charge removed from QM atoms: 0.00000
Total charge of QMMM system (after modifications): 0.00000
Bonds removed: 27
Angles removed: 18
Dihedrals removed: 6
F_CONNBONDS (type 5 bonds) added: 11

This run will generate roughly 1 Mb of data

Back Off! I just backed up nma-em.tpr to ./#nma-em.tpr.1#

GROMACS reminds you: "Does All This Money Really Have To Go To Charity ?" (Rick)

guest@guest-X10DRi:~/test/gromacs-2022-cp2k-tutorial-master/nma$ ll -t
total 612
drwx------ 3 guest guest   4096 2月  12 10:58  ./
-rw-rw-r-- 1 guest guest 232760 2月  12 10:58  nma-em.tpr
-rw-rw-r-- 1 guest guest  10871 2月  12 10:58  mdout.mdp
-rw-rw-r-- 1 guest guest  15209 2月  12 10:39  md.log
-rw-rw-r-- 1 guest guest      0 2月  12 10:39  ener.edr
-rw-rw-r-- 1 guest guest      0 2月  12 10:39  traj.trr

zymxiaozhu

我也遇到了同样问题，也是用的gmx2023

zymxiaozhu

mdp中添加qmmm-cp2k-qmfilenames=ck2p即可解决，gmx2023.2