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[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？
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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？ |
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2楼2017-11-22 17:13:41
