| 查看: 1167 | 回复: 0 | ||||
[求助]
Gamess能量分解出现内存问题，怎么修改命令行
|
|
输出文件 850 F 18 ZZX 0.000000 0.000000 0.000000 0.000000 851 F 18 ZZY 0.000000 0.000000 0.000000 0.000000 852 F 18 XYZ 0.000000 0.000000 0.000000 0.000000 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 721.46 TOTAL CPU TIME= 4223.4 ( 70.4 MIN) TOTAL WALL CLOCK TIME= 4354.0 SECONDS, CPU UTILIZATION IS 97.00% --------------------------- ------------------------------ DISTRIBUTED DATA MP2 ENERGY PROGRAM WRITTEN BY G. FLETCHER --------------------------- ------------------------------ THIS CALCULATION IS RUNNING WITH MWORDS= 30, MEMDDI= 2800, AND P= 24 MEMORY USAGE PER CPU IS 8*(MWORDS + MEMDDI/P)/1024 = 1.1 GBYTES. MINIMAL REQUIREMENT FOR THIS RUN IS MWORDS= 18, MEMDDI= 2592. FOR P= 24, THE MEMORY USAGE PER CPU(CORE) WOULD BE 1.0 GBYTES. DDI: Creating Array [0] - 725904 x 3570 = 2591477280 words. DDI: trouble creating distributed array! Current number of data servers is 1 so each data server's slice of array [0] is 2591477280 words Add more processors so required total array size 2591477280 words divided by no. of processors (data servers) is less than 2 Gwords= 2147483643 For example, 2 or more data servers... DDI Process 7: error code 911 ted array! Current number of data servers is 1 so each data server's slice of array [0] is 2591477280 words Add more processors so required total array size 2591477280 words divided by no. of processors (data servers) is less than 2 Gwords= 2147483643 For example, 2 or more data servers... DDI Process 21: error code 911 ddikick.x: application process 23 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 node5 were: -rw-rw-r-- 1 zengyl zengyl 1787 May 27 13:31 /tmp/gamesstmp_10630/Ge4.F05 -rw-rw-r-- 1 zengyl zengyl 2128688 May 27 14:30 /tmp/gamesstmp_10630/Ge4.F09 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.001 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.002 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.003 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.004 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.005 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.006 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.007 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.008 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.009 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.010 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.011 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.012 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.013 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.014 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.015 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.016 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.017 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.018 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.019 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.020 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.021 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.022 -rw-rw-r-- 1 zengyl zengyl 0 May 27 13:35 /tmp/gamesstmp_10630/Ge4.F09.023 -rw-rw-r-- 1 zengyl zengyl 124663200 May 27 14:43 /tmp/gamesstmp_10630/Ge4.F10 ls: No match. ls: No match. ls: No match. Wed May 27 14:43:54 CST 2015 0.152u 0.209s 1:12:43.63 0.0% 0+0k 304+240io 0pf+0w 初始文件 $CONTRL SCFTYP=RHF RUNTYP=eda ICHARG=0 ispher=1 mplevl=2 MULT=1 $end $MP2 NACORE=0 NBCORE=0 $END !$guess guess=hcore $end $BASIS GBASIS=acct $END $LMOEDA MATOM(1)=9 9 MCHARG(1)=0 0 MMULT(1)=1 1 $END $SCF DIIS=.t. SOSCF=.f. DIRSCF=.T. FDIFF=.F. NPUNCH=1 $END $scf maxdii=100 $end $SYSTEM TIMLIM=9999999 MWORDS=2000 memddi=2800 $END $DATA optimized by mp2/augt C1 H 1 -1.98394700 -1.14543300 -2.65355000 H 1 -1.86882100 -1.07896500 -5.17688500 H 1 0.00000000 2.29086500 -2.65355000 H 1 0.00000000 2.15792900 -5.17688500 H 1 1.86882100 -1.07896500 -5.17688500 H 1 1.98394700 -1.14543300 -2.65355000 Ge 32 0.00000000 1.39274200 -3.86727400 Ge 32 1.20615000 -0.69637100 -3.86727400 Ge 32 -1.20615000 -0.69637100 -3.86727400 N 7 0.00000000 0.00000000 -0.76871900 C 6 0.00000000 0.00000000 0.40345100 F 9 0.00000000 0.00000000 1.66707200 N 7 0.00000000 0.00000000 4.65641300 C 6 0.00000000 0.00000000 5.82814000 F 9 0.00000000 0.00000000 7.09278300 N 7 0.00000000 0.00000000 10.10614000 C 6 0.00000000 0.00000000 11.27753600 F 9 0.00000000 0.00000000 12.54437100 $end |
回复此楼» 收录本帖的淘帖专辑推荐
 能量分解 |
» 猜你喜欢
厦门大学侯旭团队招聘青年教师、博士后及博硕士研究生
已经有2人回复
-
哈工大深圳 表界面物理化学方向（胶体与界面，光谱探测研究） 博士招生
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有137人回复
-
元素硫的化合价和氧化态
已经有1人回复
-
江苏科技大学2026年招聘启事
已经有2人回复
-
International Journal of Nanoscience属于中科院4区吗？
已经有0人回复
-
微纳hub，微纳加工的宝库
已经有0人回复
-
微纳加工里的 lift-off 工艺
已经有0人回复
-
澳大利亚南昆士兰大学量子点课题组招收博士生
已经有1人回复
-
香港中文大学（深圳）2026年招聘公告
已经有0人回复
-
北京工业大学2026年公开招聘公告
已经有0人回复
点击这里搜索更多相关资源