make check make install 配置环境变量:vi ~/.bashrc 加入一下字段: “#fftw3 export PATH=fftw3安装路径/bin:$PATH export LD_LIBRARY_PATH=安装路径/lib:LD_LIBRARY_PATH ” 保存退出 source ~/.bashrc 解压lammps包,进入/src/MAKE/OPTION 修改Makefile.fftw内容 将fftw3路径改为自己的fftw3安装路径(默认路...
本人电脑CPU为E3-1220V2,GPU为GTX750Ti 在使用eam势的项目下GPU运算时间大约为单纯CPU四线程并行运算时间的八分之一,提升非常明显。 #有intel核心显卡的电脑(例如大部分笔记本电脑)未进行测试,可能会有问题。# Intel核心显卡与Nvidia显卡并存的笔记本已经测试完成,需要在本贴的基础上进行一些操作,详见 在Windows环境下...
(FLERR,"Unknown write_data pair option: {}", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"noinit") == 0) { noinit = 1; iarg++; } else if (strcmp(arg[iarg],"nocoeff") == 0) { coeffflag = 0; iarg++; } else if (strcmp(arg[iarg],"nofix") ==...
Install.sh Make.sh Makefile Makefile.list Makefile.package.empty Makefile.package.settings.empty Makefile.print Package.sh Purge.list accelerator_kokkos.h accelerator_omp.h angle.cpp angle.h angle_deprecated.cpp angle_deprecated.h angle_hybrid.cpp angle_hybrid.h angle_write.cpp angle_write.h ...
make install 配置环境变量：vi ~/.bashrc 加入一下字段：“#fftw3 export PATH=fftw3安装路径/bin:$...
(); } // create new velocities, in uniform or gaussian distribution // loop option determines looping style, ALL is default // ALL = loop over all natoms, only set those I own via atom->map // cannot do this if atom IDs do not span 1-Natoms (some were deleted) // will ...