| 查看: 1075 | 回复: 1 | |||
[求助]
在能量分解中出现了SCF不收敛错误怎么办？参数怎么改最有效？
|
|
这是我的输入文件： $CONTRL SCFTYP=RHF RUNTYP=eda ICHARG=0 ispher=1 mplevl=2 MULT=1 $end !$guess guess=hcore $end $BASIS GBASIS=accd $END $LMOEDA MATOM(1)=4 2 MCHARG(1)=0 0 MMULT(1)=1 1 $END $SCF DIIS=.t. SOSCF=.f. DIRSCF=.T. FDIFF=.F. NPUNCH=1 $END $scf maxdii=10000 $end $SYSTEM TIMLIM=99999999 MWORDS=80 memddi=200 $END $DATA 230field C1 H 1 -2.20584500 0.09362100 0.94555900 N 7 -1.85183900 -0.07345600 -0.00464900 H 1 -2.22371400 -0.97077800 -0.34068700 H 1 -2.19405300 0.67525500 -0.61983100 Cl 17 0.05038600 -0.10635900 -0.00468100 F 9 2.15560500 -0.14128700 -0.00668600 $end 输出文件的最后部分： DDI Process 2: shmget returned an error. Error EINVAL: Attempting to create 40160000000 bytes of shared memory. Check system limits on the size of SysV shared memory segments. The file ~/gamess/ddi/readme.ddi contains information on how to display the current SystemV memory settings, and how to increase their sizes. Increasing the setting requires the root password, and usually a sytem reboot. DDI Process 2: error code 911 an error. Error EINVAL: Attempting to create 40160000000 bytes of shared memory. Check system limits on the size of SysV shared memory segments. The file ~/gamess/ddi/readme.ddi contains information on how to display the current SystemV memory settings, and how to increase their sizes. Increasing the setting requires the root password, and usually a sytem reboot. DDI Process 3: error code 911 ddikick.x: application process 1 quit unexpectedly. ddikick.x: Fatal error detected. The error is most likely to be in the application, so check for input errors, disk space, memory needs, application bugs, etc. ddikick.x will now clean up all processes, and exit... ddikick.x: Sending kill signal to DDI processes. ddikick.x: Execution terminated due to error(s). unset echo ----- accounting info ----- Files used on the master node compute-0-50.local were: -rw-r--r-- 1 xuhl g03 736 Jan 7 18:50 /state/partition1/gamess/xuhl/7F368DC1CE48720267BE206CDD05EEAC/fenjieFrild220.F05 ls: No match. ls: No match. ls: No match. Thu Jan 7 18:50:27 CST 2016 0.207u 0.111s 0:01.35 22.9% 0+0k 0+0io 0pf+0w 出现这种情况，好像需要改参数，有没有快点有效的方法找到合适的参数值？ |
回复此楼» 收录本帖的淘帖专辑推荐
 能量分解 |
» 猜你喜欢
分子动力学模拟合作需求
已经有4人回复
-
中国科学院成都山地灾害与环境研究所2026年特别研究助理（博士后）招聘启事
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有265人回复
-
招生材料与化工、环境科学调剂研究生
已经有5人回复
-
湖北文理学院材料与化工专硕还有调剂名额，欢迎大家推荐考生！
已经有1人回复
-
湖南大学刘巧玲课题组2026年博士研究生招生信息
已经有28人回复
-
南方科技大学表面催化反应动力学研究课题组招收2026届博士生
已经有1人回复
-
北京邮电大学物理学院老师招收博士生
已经有3人回复
-
Comsol 6.0 桶内肥料产热产湿过程模拟求助
已经有1人回复
-
面上再次挂了，太难了，躺也躺不了，倦也卷不过，小学校之殇！
已经有22人回复
2楼2017-11-22 17:13:41
15