24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

apple_777

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 53.8
散金: 1112
红花: 1
帖子: 70
在线: 45.9小时
虫号: 1380436
注册: 2011-08-26
专业: 理论和计算化学

[求助] 随手删东西的小白求助！关于gauss磁盘分配问题

Gauss计算小白一个，刚接触三个月左右。。。在用学校大型机计算的时候出现以下错误
Erroneous write. Write -1 instead of 108692768.
fd = 4
orig len = 108692768 left = 108692768
g_write
查了一下说是磁盘空间不足直接跳出了，然后我看了一下有几个比较大的临时文件好像是core.XXX具体的我也不记得了，有一百多兆的样子，然后我就删了。。。结果就是后来再算其它任务的时候总是pend然后立刻直接结束了，没有任何结果，不知道是不是我之前随手删的东西有影响了，可是之前算的时候没有出现过这个core文件啊，下面是输入文件
%mem=10000MB
%nprocshared=8
# opt freq rb3lyp/6-311+g(d,p) scrf=(solvent=water,read,pcm) pop=npa
geom=connectivity scf=tight

Al2-sal-SMPCM-8-5

3 1
O                -0.72111800 -2.70907600 1.39858400
O                -0.65340400 -2.72094600 -1.40820800
O                -2.89249400 -2.15709400 -0.05155500
O                -1.43026300 -0.04757400 -1.21293600
O                -1.48590700 -0.05858700 1.13809400
O                -0.95046700 2.64746700 1.40190900
O                -0.88398900 2.68973500 -1.40013100
O                -3.06808300 1.89392100 -0.04677600
Al             -1.06327500 -1.46125100 -0.02855900
Al             -1.17832900 1.38667800 -0.02121300
H                0.07651400 -2.64465200 1.99890500
H                -1.46979400 -3.09470700 1.89990300
H                0.16858800 -2.62916000 -1.95892200
H                -1.37014600 -3.16082300 -1.90883500
H                -3.24487100 -2.59758500 0.75503900
H                -3.19707900 -2.65650300 -0.84307600
H                -3.41327600 2.35496900 -0.84508200
H                -3.44751100 2.32684700 0.75227900
H                -1.62233300 3.04363200 -1.93683300
H                0.00109000 2.94890200 -1.77746000
H                -1.70712800 2.98598900 1.92102200
H                -0.07963600 2.94682000 1.78541000
H                -1.18021000 -0.02972600 -2.15080000
H                -1.25568700 -0.04496500 2.08267800
O                1.42258400 3.45177400 -2.39339800
H                1.95640500 2.79698400 -2.87999700
H                1.39352400 4.23850000 -2.96606900
H                -3.84135800 2.71378700 3.09595600
O                -3.47457500 3.17207800 2.31645700
H                -3.85707800 4.06936200 2.33115000
H                -3.44652200 -3.22132900 -3.16872700
O                -3.06314600 -3.58943900 -2.35033700
H                -3.33135700 -4.52722800 -2.32777600
O                1.50709500 -2.44192700 -2.85880900
H                1.37850200 -2.39635900 -3.82298500
H                2.23028500 -3.07982400 -2.72620200
H                1.76686500 2.93900300 3.07714700
O                1.30873100 3.50425300 2.42931400
H                1.29127900 4.38703300 2.82739800
H                -3.57913000 -2.99368000 3.10488700
O                -3.19191300 -3.43179100 2.32402800
H                -3.49579700 -4.35843600 2.36009900
H                -3.74970300 4.14399200 -2.39686100
O                -3.37163200 3.24457700 -2.38790500
H                -3.70739800 2.80653900 -3.19217500
H                1.13729300 -2.50776600 3.96511600
O                1.34790400 -2.51747900 3.01600500
H                2.05901800 -3.16474900 2.91718000
C                3.51891500 1.38712900 0.06866000
C                2.88305300 0.13146200 0.02761000
C                3.67786600 -1.04060800 -0.00328600
C                5.07370000 -0.92742400 0.00523800
C                5.67361900 0.32283200 0.04652200
C                4.89856300 1.49034500 0.07906700
H                2.89601700 2.27211700 0.09657600
H                5.66724200 -1.83640200 -0.02102600
H                6.75728200 0.39195800 0.05315400
H                5.37471000 2.46402300 0.11264800
O                3.15507200 -2.29215200 -0.04706500
H                2.18070200 -2.20506700 -0.04465900
C                1.40393600 0.07558800 0.01623900
O                0.83876800 -1.08190700 0.00305700
O                0.73479100 1.15066800 0.00937900

1 9 1.0 11 1.0 12 1.0
2 9 1.0 13 1.0 14 1.0
3 9 1.0 15 1.0 16 1.0
4 9 1.0 10 1.0 23 1.0
5 9 1.0 10 1.0 24 1.0
6 10 1.0 21 1.0 22 1.0
7 10 1.0 19 1.0 20 1.0
8 10 1.0 17 1.0 18 1.0
9 62 1.0
10 63 1.0
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25 26 1.0 27 1.0
26
27
28 29 1.0
29 30 1.0
30
31 32 1.0
32 33 1.0
33
34 35 1.0 36 1.0
35
36
37 38 1.0
38 39 1.0
39
40 41 1.0
41 42 1.0
42
43 44 1.0
44 45 1.0
45
46 47 1.0
47 48 1.0
48
49 50 1.5 54 2.0 55 1.0
50 51 1.5 61 1.0
51 52 1.5 59 1.0
52 53 1.5 56 1.0
53 54 1.5 57 1.0
54 58 1.0
55
56
57
58
59 60 1.0
60
61 62 1.5 63 2.0
62
63

radii=uaks
RMin=0.5
OFac=0.8

求大神解答，问题可能比较白痴。。在线等~谢谢~

回复此楼