为i-PI封装的socket client 作为非常实用的PIMD engine,开源项目i-PI一直在疯狂更新,保持着极高的活跃度。I-PI不提供量子化学和分子力学计算,只负责进行Path Integral动力学积分运算,势能的计算则交给了其他通用软件。目前,i-PI仅支持与CP2K、Quantum-Espresso和Lammps,而本项目则为i-PI提供了一个通用的Python Sock...
Here, we want to define some "virtual atoms" that act as placeholders for vacancies, but LAMMPS (at least with the N2P2 plugin) has no mechanism to interpret these as anything but actual atoms. We get around this problem by using the activelist option to the forcefield comm...
4 changes: 2 additions & 2 deletions 4 examples/lammps/kmc-al6xxx/input.xml @@ -23,9 +23,9 @@ </forces> <motion mode="al-kmc"> <al6xxx_kmc> <geop mode="lbfgs"> <optimizer mode="lbfgs"> <ls_options> <iter> 3 </iter> </ls_options> </geop> </optimizer> <a0 ...
4 changes: 2 additions & 2 deletions 4 examples/temp/lammps/isofsc-vapor/input.xml Original file line numberDiff line numberDiff line change @@ -6,15 +6,15 @@ <properties stride='40' filename='isosc'> [ step, ti_weight, chin_weight, isotope_zetasc_4th(1.1253;O), isotope_zetasc...
Check https://doi.org/10.1073/pnas.2009272117 and also examples/lammps/h2o-cavmd/ for details. """ default_label = "FFCAVPHSOCKET" fields = { "charge_array": ( InputArray, { "dtype": float, "default": input_default(factory=np.zeros, args=(0,)), "help": "The partial cha...
LAMMPS Description 96 atoms 64 bonds 32 angles 2 atom types 1 bond types 1 angle types 0 35.233 xlo xhi 0 35.233 ylo yhi 0 35.233 zlo zhi Masses 1 15.9994 2 1.0080 Bond Coeffs 1 1.78 0.2708585 -0.327738785 0.231328959 Angle Coeffs 1 0.0700 107.400000 Atoms 1 1 1 -1.1128 3.84600000 5.672...