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李巍李巍

新虫 (初入文坛)

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金币: 23
帖子: 17
在线: 72.7小时
虫号: 2163127
注册: 2012-12-03
专业: 理论和计算化学

[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

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