我在使用IBRION=8时遇到相同的问题,但在设置SYMPREC=1E-6后,不再出现报错 |
NCORE = \#of cores / NPAR 所以你这里相当于设置了NPAR = 总节点/4 |
注释掉ncore。 参考:https://www.vasp.at/wiki/index.php/NPAR NPAR determines how many bands are treated in parallel. The current default is NPAR=number of cores, meaning that one orbital is treated by one core. NCORE is then set to 1. If NPAR=1, NCORE is set to the number of cores. This implies data distribution over plane wave coefficients only: all cores will work together on every individual band, i.e., the plane wave coefficients of each band are distributed over all cores. This is usually very slow and should be avoided. |
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