24小时热门版块排行榜

>论坛更新日志 (3439)
>虫友互识 (1164)
>导师招生 (281)
>论文道贺祈福 (180)
>高分子 (80)
>硕博家园 (60)
>文献求助 (51)
>学术会议 (47)
>论文投稿 (42)
>休闲灌水 (41)
>考博 (38)
>招聘信息布告栏 (33)
>找工作 (33)
>考研 (27)
>博后之家 (26)
>教师之家 (17)

返回列表

钢金术师

金虫 (小有名气)

应助: 1 (幼儿园)
金币: 1716.6
帖子: 287
在线: 213.2小时
虫号: 1417871

[交流] 关于VASP的计算时间问题

以前在OUTCAR文件的最后是下面的这样：

writing wavefunctions
   LOOP+:  cpu time11374.63: real time11411.55
4ORBIT:  cpu time 0.00: real time 0.00
BZINTS: Fermi energy: -3.225206; 15.000000 electrons
      Band energy:-357.565900;  BLOECHL correction: -0.000155

total amount of memory used by VASP on root node1020630. kBytes
========================================================================

base    : 30000. kBytes
nonl-proj : 722811. kBytes
fftplans  : 50307. kBytes
grid    : 137216. kBytes
one-center:    31. kBytes
wavefun : 80265. kBytes



General timing and accounting informations for this job:
========================================================

               Total CPU time used (sec): 11428.261
                        User time (sec): 11297.848
                        System time (sec):    130.412
                     Elapsed time (sec): 11466.951

               Maximum memory used (kb):          0.
               Average memory used (kb):          0.

                        Minor page faults:    14737941
                        Major page faults:          33
               Voluntary context switches:    592109

  最近修改了INCAR文件之后的OUTCAR文件的最后是：
total drift:                               0.000000    0.000000    0.000000

--------------------------------------------------------------------------------------------------------

POTLOK:  cpu time 0.08: real time 0.08

--------------------------------------------------------------------------------------------------------

--------------------------------------------------------------------------------------------------------

WAVPRE:  cpu time 0.02: real time 0.02
FEWALD:  cpu time 0.00: real time 0.00
GENKIN:  cpu time 0.00: real time 0.00

请问这是出现什么错误了吗？程序本身并没有报错，请问这个是什么原因

回复此楼