5. ERROR on proc 0: Non-numeric atom coords - simulation unstable 初始模型结构太差,原子重叠严重,导致部分数值超标 出现nan(往往也是上文错误4的原因) 方法一:提高能量最小化的精度,重新能量最小化。可能无法进行能量最小化 可采用软力场pair_style soft 1.0 nve:fix mobile all nve/limit 0.1 同时调整 ...
NVT模拟完再进行NVE模拟时就会出错了，ERROR on proc 0: Non-numeric atom coords - simulation ...
请问老师们，我在使用lammps计算的时候，遇到ERROR on proc 0: Non-numeric atom coords - simulation ...
解决方法：检查数据文件，Inf 通常由除零运算引起，NaN 则由非数字值或数值溢出导致。可尝试删除重叠原子，调整能量最小化精度，优化初始模型结构。错误5: Non-numeric atom coords 解决方法：优化初始模型结构，确保原子间距合理。可采用软力场调整力，限制能量最小化过程，或优化几何结构以减少原子重叠。...
ERROR on proc 0: Non-numeric atom coords - simulation unstable I check the dumped .xyz file and visualize it using VMD. I find the O atoms gradually close and even coincide during the simulation, which leads to the problem. The figure below shows the problem. ...
ERROR on proc 0: Non-numeric atom coords - simulation unstable 初始模型结构太差,原子重叠严重,导致部分数值超标 出现nan 提高能量最小化的精度,重新能量最小化。可能无法进行能量最小化 可采用软力场pair_style soft 1.0nve:fix mobile all nve/limit 0.1同时调整 neighbor ...
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1.24 compute chunk/atom分块命令 1.25 fix setforce命令 1.26 jump命令 1.27 variable命令 1.28 fix wall/reflect命令实现“振动墙”效果 1.29 change_box命令 1.30 displace_atoms命令 1.31 compute temp/partial ,compute temp/com 温度修正 1.32 reset_timestep命令 ...
ERROR on proc 0: Non-numeric atom coords - simulation unstable (../domain.cpp:510)以下是我的...
atom-atyle variable is non-zero } else if (strcmp(arg[1],"variable") == 0) { int ivar = input->variable->find(arg[2]); if (ivar < 0) error->all(FLERR,"Variable name {} for group does not exist",arg[2]); if (!input->variable->atomstyle(ivar)) error->all(FLERR,"...