log文件如下所示 ERROR on proc 0: Cannot open input script in.comp (../lammps.cpp:440)Last ...
in.gREM: { folder: /project/rcc/trung/lammps-git/examples/PACKAGES/grem/lj-6rep, status: "failed, ERROR: Cannot open file restart_file: No such file or directory (src/read_data.cpp:367).", walltime: -1 } in.adamantane_ionized.nve: { folder: /project/rcc/trung/lammps-git/examples...
importlammpsscript="""units ljatom_style atomic#setup test datalattice sc 1region box block 0 3 0 2 0 2create_box 3 box # (number of atom types)create_atoms 1 boxmass * 1.0python end_of_step_callback input 1 SELF format p exists"""defend_of_step_callback(ptr):lmp=lammps.lammps(...
but none of them are compatible with MD simulation tools such as LAMMPS. Here, an open-source Python-based 3D molecular descriptors calculation tool, PyL3dMD, was developed, which is compatible with the formats of LAMMPS input data and output trajectory files. PyL3dMD has been published...
The script allows the user to cre- ate single- and double-stranded DNA from an input file that specifies the sequence and requires an installation of numpy. The syntax is very straightforward, but the system size has to be specified in the following way: $> python generate.py ...
log文件如下所示 ERROR on proc 0: Cannot open input script in.comp (../lammps.cpp:440)Last ...
(re)set boundary settings flag = 0, called from the input script flag = 1, called from change box command --- */ void Domain::set_boundary(int narg, char **arg, int flag) { if (narg != 3) error->all(FLERR,"Illegal boundary command: expected 3 arguments but found {}", narg)...
The restart file value will override the setting in the input script. W: Restart file used different boundary settings, using restart file values Your input script cannot change these restart file settings. E: Illegal or unset periodicity in restart This error should not normally occur unless the...
769 called one time from input script command or many times from fix balance 770 return niter = iteration count git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7776 f3b2605a-c… 10 years ago 771 --- */ 772 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11978...
Script: #!/bin/bash#Description: Check atom mapping style configuration in input scripts#Expect: atom_style and atom_modify commands that set up mapping#Search for atom_style commandsecho"Checking atom_style configuration:"rg"atom_style"#Search for atom_modify map commandsecho"Checking atom_modify...