GAMESS 收敛失败
收敛的标准不算很严格吧，怎么就收敛失败呢？ CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 11.18%
SCF DID NOT CONVERGE...NO MPLEVL=2 CALCULATION
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Tue Nov 29 20:11:28 2011
580000 WORDS OF DYNAMIC MEMORY USED
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.7 SECONDS, CPU UTILIZATION IS 10.53%
ddikick.x: application process 0 quit unexpectedly.
ddikick.x: Sending kill signal to DDI processes.
ddikick.x: Execution terminated due to error(s).
----- accounting info -----
[ Last edited by xiaowu787 on 2011-11-30 at 14:18 ]
回复此楼
+1/513
