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标题: ORCA激发态计算出错，说内存不够 [打印本页]

作者
Author: dengyh 时间: 2023-2-26 09:37
标题: ORCA激发态计算出错，说内存不够
ORCA激发态计算出错，说内存不够，计算的结构是200多个原子的配合物，请教各位老师输入文件哪里设置不对，谢谢

输入文件
! PBE0 D3 def2-TZVP def2/J RIJCOSX
%tddft
nroots 10
TDA false
maxcore  60000
end
* xyz 0 1
Cd    3.69760028 6.11730048 1.16410009
O    2.80460022 8.27180062 1.21920009
O    1.86940014 5.35130043 2.47740019
O    4.71830036 8.33980064 0.15080001
O    5.51750040 5.40920041 -0.15080001
N    5.21230040 6.34770050 2.87400022

输出结果报错
Error  (ORCA_SCF): Not enough memory available!
                  Memory available for SCF calculation:       1024 MB
                  Memory needed (estimated)          :       2871 MB
   ====>       Please increase MaxCore to more than:       2871 MB

Error (ORCA_SCF): ... aborting the run

ORCA finished by error termination in SCF
Calling Command: D:\jisuan\ORCA\orca\orca_scf 01sq.gbw b
[file orca_tools/qcmsg.cpp, line 465]:
  .... aborting the run

作者
Author: zjxitcc 时间: 2023-2-26 11:51
你咋没设置核数和内存

作者
Author: dengyh 时间: 2023-2-26 12:08

zjxitcc 发表于 2023-2-26 11:51
你咋没设置核数和内存

老师，这个不是内存吗maxcore 60000，激发态计算可以加核数吗，是应该也设置这样的命令吗
%maxcore 12000
%pal nprocs 8 end

作者
Author: zjxitcc 时间: 2023-2-26 12:27

dengyh 发表于 2023-2-26 12:08
老师，这个不是内存吗maxcore 60000，激发态计算可以加核数吗，是应该也设置这样的命令吗
%maxcore 12 ...

哦你在1L的帖子里把maxcore写在了%tddft里，我没见过这种写法。你这么写却没报格式问题的错误，说明是允许这么写的，但这么写可能只对TDDFT生效，对SCF无效，所以会报SCF内存不足。
建议内存和核数写到前两行，作为全局的设置。所有计算内存和核数都是一样的格式。

作者
Author: PoorChaos 时间: 2023-2-26 12:58
本帖最后由 PoorChaos 于 2023-2-27 15:10 编辑

更正一下，头两行这么写
%maxcore 1500
%pal nprocs 8 end

1500MB/每核*8核 =12GB，看你电脑内存多大如果您电脑8核 64G内存，可以试试7000 8的组合

作者
Author: mfdsrax2 时间: 2023-2-26 16:46

PoorChaos 发表于 2023-2-26 12:58
头两行这么写试试
%maxcore=12GB
%nprocs=8

这个是Gaussian的写法，楼主用的是ORCA

作者
Author: dengyh 时间: 2023-3-10 18:49

PoorChaos 发表于 2023-2-26 12:58
更正一下，头两行这么写
%maxcore 1500
%pal nprocs 8 end

你好，我最近用ORCA优化结构时，总是出现内存不够而导致计算终止，老师，是因为我的电脑是64GB，所以总计算内存不能超过64GB吗，谢谢
Memory handling for direct AO based RPA:
Memory per vector needed    ... 956 MB
Memory needed                ...  2869 MB
Memory available             ...  4000 MB
Number of vectors per batch ...    4
Number of batches          ...    1
Time for densities:          9.055
Time for XC-Integration:    17.883
[file orca_tools/qcmem.cpp, line 998, Process 0]:  OUT OF MEMORY ERROR!

作者
Author: PoorChaos 时间: 2023-3-10 22:17

dengyh 发表于 2023-3-10 18:49
你好，我最近用ORCA优化结构时，总是出现内存不够而导致计算终止，老师，是因为我的电脑是64GB，所以总计 ...

inp发上来看看

作者
Author: dengyh 时间: 2023-3-11 17:23

PoorChaos 发表于 2023-3-10 22:17
inp发上来看看

! PBE0 D3 def2-TZVP def2/J RIJCOSX tightSCF opt noautostart miniprint nopop
%maxcore  3000
%pal nprocs  88 end
%tddft
nroots 1
TDA false
end
* xyz 0 1
F    17.73370136 36.41040280 25.66750197
H    19.65420151 38.26410294 25.93180199
Br 15.63790120 48.85210376 18.99630146
H    17.99420138 47.75600367 17.35300133
C    17.38140134 48.08210370 19.58830151
H    17.11880132 48.51430373 21.65760167
Br 23.49790181 45.28450348 20.59000158
O    24.18600186 46.77590360 26.96850207
C    23.60370182 46.84620360 25.81060199
C    24.34750187 46.19980355 24.69010190
C    23.67960182 46.05230354 23.45630180
H    22.64430174 46.40110357 23.27170179
C    24.41890188 45.47000350 22.37160172
C    25.69760198 44.95460346 22.50460173
C    25.64240197 45.69300351 24.85730191
Cd 20.29730156 47.34550364 25.45590196
Br 20.69500159 46.53690358 17.50650135
O    18.67080144 48.13250370 23.53640181
O    20.61920159 47.04470362 22.86710176
O    22.51920173 47.50690365 25.60910197
N    19.62180151 45.20360348 25.95910200
C    20.37690157 44.13770339 25.55550197
H    21.14760163 44.27380341 24.82330191
C    20.27730156 42.95750330 26.29580202
H    20.95140161 42.17780324 25.94560200
C    19.49240150 47.67300367 22.68800174
C    19.10060147 47.65900367 21.27250164
C    19.91000153 47.12810362 20.25670156
H    20.81960160 46.73650359 20.67440159
C    19.48150150 47.16280363 18.90530145
C    18.23440140 47.57900366 18.47700142
C    17.76440137 48.06880370 20.90770161
Br 28.13440216 44.45260342 23.98120184
H    26.15620201 44.45960342 21.68660167
C    26.29670202 45.12970347 23.77720183
H    26.14430201 45.85770353 25.84570199
Br    9.66210074 30.18090232 35.28690271
Br 14.52990112 30.02420231 38.40100295
O    11.05340085 35.18320271 36.07800277
O    13.06830101 35.37200272 37.32250287
C    12.16230094 34.65070267 36.73110283
C    12.19620094 33.21230255 36.82560283
C    11.15740086 32.44830250 36.19730278
H    10.35540080 32.96410254 35.65300274
C    11.16630086 31.05450239 36.16110278
C    12.18720094 30.35860233 36.86970284
H    12.11350093 29.30050225 36.97790284
C    13.05480100 31.10210239 37.54990289
C    13.15230101 32.49050250 37.56910289
H    13.88430107 33.09970255 37.99940292
Cd 14.81420114 36.35840280 38.48600296
O    14.72460113 35.56630274 40.73580313
O    15.65160120 34.23410263 39.31580302
N    16.59510128 36.21110279 37.01400285
C    14.14840109 36.91030284 32.38970249
H    14.29630110 36.10010278 31.62800243
C    13.40910103 36.73070283 33.53170258
H    12.84020099 35.84100276 33.61020259
H    15.55890120 36.59340281 29.92910230
C    16.99260131 37.76510290 28.94700223
H    16.38960126 36.01350277 27.70930213
C    16.97040131 35.13260270 36.20020278
H    16.48880127 34.19560263 36.54130281
C    17.78830137 35.11490270 35.09830270
H    18.17350140 33.92170261 34.69900267
C    18.42640142 36.28420279 34.87500268
C    18.05000139 37.50760288 35.63380274
C    17.12920132 37.42320288 36.67930282
C    15.36440118 34.47920265 40.57020312
C    15.69050121 33.42130257 41.61140320
C    16.39880126 32.27790248 41.34510318
H    16.67970128 32.06180247 40.34340310
H    14.98110115 34.82300268 43.11190332
Br 17.59900135 29.85290230 41.90050322
F    22.64850174 35.76100275 29.65030228
C    16.99280131 36.90050284 27.83100214
C    17.94730138 37.06590285 26.84760206
C    18.89620145 38.21570294 26.84960207
C    19.29160148 36.66850282 33.72020259
H    19.69180151 35.58660274 33.28830256
C    19.65890151 37.72050290 32.99600254
C    20.45030157 37.69900290 31.80290245
C    21.28040164 36.62790282 31.32650241
H    21.36760164 35.65040274 31.80710245
C    21.95370169 36.83410283 30.13490232
C    21.89260168 37.99300292 29.38990226
H    22.60690174 38.06720293 28.50210219
C    16.69010128 31.43410242 42.39150326
C    16.37030126 31.73720244 43.75700337
H    16.61850128 31.00170238 44.51450342
C    15.69100121 32.85320253 43.93960338
C    15.44510119 33.92750261 42.84920330
Br 15.09980116 33.32650256 45.72870352
Br    7.23760056 43.71140336 36.49130281
C    7.53740058 42.10030324 35.44970273
C    6.82530052 41.98510323 34.21680263
H    6.11460047 42.77970329 33.91990261
C    7.07890054 40.75740313 33.44940257
C    7.90190061 39.85820307 33.82230260
Br    6.05270047 40.53610312 31.87810245
Cd 11.79490091 37.41020288 36.13780278
O    10.07600077 38.03660293 34.55650266
O    10.38070080 39.10040301 36.66400282
C    9.77760075 39.08180301 35.39920272
C    8.64670067 40.04280308 35.00430269
C    8.50150065 41.17280317 35.81130275
H    9.06370070 41.30970318 36.72800282
H    8.07390062 38.98090300 33.19950255
Br 16.60170128 43.80880337 39.10120301
Br 15.17830117 51.18710394 29.63840228
Br 11.34960087 43.32850333 36.74300283
O    15.23570117 38.57060297 38.96600300
O    13.38060103 38.33170295 37.70000290
N    13.29450102 37.72390290 34.50170265
C    14.02420108 38.88320299 34.38100264
H    13.89180107 39.71070305 35.17500271
C    14.94810115 39.03200300 33.40170257
H    15.48740119 39.89920307 33.09730255
C    15.04570116 38.09940293 32.26780248
C    15.89400122 38.32730295 31.01550239
H    16.45390127 39.29840302 31.27930241
C    16.05580123 37.54290289 30.01220231
H    16.87720130 38.32020295 37.23680286
C    14.24390110 39.08730301 38.37300295
C    14.11900109 40.52080312 38.23360294
C    15.21600117 41.31820318 38.57720297
H    16.02990123 40.91380315 39.18440301
C    15.12660116 42.71710329 38.43320296
C    14.00680108 43.25960333 37.83130291
H    14.10360108 44.34010341 37.71680290
C    12.86860099 42.44030326 37.45370288
C    13.00890100 41.09680316 37.52350289
H    12.14430093 40.45200311 37.18200286
H    17.09710131 51.16990394 31.88260245
C    16.94800130 50.41470388 29.88780230
H    17.30940133 49.65430382 27.84840214
Cd 22.96890177 47.56130366 28.62550220
Br 23.73250183 51.98450400 35.19780271
O    24.88850191 48.49590373 29.75870229
O    22.81510175 48.90940376 30.59970235
O    20.68770159 47.78440368 28.30480218
C    24.12080186 49.13670378 30.65980236
C    24.72980190 49.63970382 31.83250245
C    23.94550184 50.30150387 32.81430252
H    22.81010175 50.28490387 32.78440252
C    24.57100189 51.00820392 33.85650260
C    25.98710200 51.08180393 33.91880261
C    26.19950202 49.81170383 31.85850245
Br 19.74310152 50.48180388 33.12220255
O    19.24070148 48.70060375 26.81660206
N    22.35810172 45.35760349 29.35220226
C    18.85980145 39.02720300 27.94460215
C    17.99630138 38.78630298 28.99660223
H    17.89500138 39.51790304 29.79950229
C    19.85110153 40.21930309 27.86830214
H    20.41240157 40.31160310 26.90430207
C    19.18030148 41.64240320 28.26660217
H    18.19300140 41.53870319 28.78980221
C    19.20660148 42.77320329 27.17610209
C    18.40680142 43.88550338 27.62850212
H    17.69450136 43.96820338 28.49160219
C    18.68430144 45.08790347 26.98160208
H    17.97800138 45.96790354 27.22360209
H    18.57120143 38.44310296 35.39890272
H    19.35330149 38.62090297 33.42830257
C    21.08500162 39.05590300 29.83790229
C    20.44210157 38.91970299 30.99700238
H    19.84660153 39.68890305 31.55730243
C    20.95190161 40.26970310 28.95190223
H    21.92960169 40.40310311 28.44970219
C    20.43060157 41.52440319 29.44290226
H    19.89260153 41.63830320 30.39450234
C    21.00820162 42.76000329 29.50880227
C    20.73160159 43.91680338 30.22520232
H    19.79710152 43.83780337 30.82970237
C    21.38850165 45.17000347 30.09660231
H    21.16920163 46.04470354 30.64810236
C    23.11170178 44.26730340 28.80610222
H    24.03350185 44.45810342 28.28180218
C    22.64140174 42.99810331 28.92790222
H    23.06060177 42.13360324 28.49410219
C    19.66410151 48.50320373 28.25010217
C    18.97120146 49.27400379 29.15750224
C    19.60300151 49.50290381 30.46770234
H    20.62020159 49.12820378 30.57840235
C    18.84630145 50.10030385 31.37920241
C    17.56090135 50.61310389 31.12740239
C    17.70330136 49.72570382 28.94940223
Br 28.78050221 50.56880389 33.04790254
H    26.49300204 51.66900397 34.70870267
C    26.75510206 50.46100388 32.92260253
H    26.77840206 49.43580380 31.06780239
*

作者
Author: wzkchem5 时间: 2023-3-11 17:55

dengyh 发表于 2023-3-11 10:23
! PBE0 D3 def2-TZVP def2/J RIJCOSX tightSCF opt noautostart miniprint nopop
%maxcore 3000
%pal ...

你的电脑有88个核？有至少3000MB*88=258G的内存？

作者
Author: dengyh 时间: 2023-3-11 18:34

wzkchem5 发表于 2023-3-11 17:55
你的电脑有88个核？有至少3000MB*88=258G的内存？

两个8375C处理器，一共128核，已安装的内存256G

作者
Author: wzkchem5 时间: 2023-3-11 21:43

dengyh 发表于 2023-3-11 11:34
两个8375C处理器，一共128核，已安装的内存256G

把maxcore设成比总内存除以nprocs略小，一般至少小20%

作者
Author: PoorChaos 时间: 2023-3-13 15:58

dengyh 发表于 2023-3-11 17:23
! PBE0 D3 def2-TZVP def2/J RIJCOSX tightSCF opt noautostart miniprint nopop
%maxcore 3000
%pal ...

%maxcore  3000
%pal nprocs  88 end

改为如下试试

%maxcore  4500
%pal nprocs  50 end

作者
Author: dengyh 时间: 2023-3-16 16:48

PoorChaos 发表于 2023-3-13 15:58
%maxcore 3000
%pal nprocs 88 end

好的，谢谢

作者
Author: dengyh 时间: 2023-3-16 16:49

wzkchem5 发表于 2023-3-11 21:43
把maxcore设成比总内存除以nprocs略小，一般至少小20%

好的，谢谢老师

作者
Author: reid 时间: 2023-3-16 23:25
内存不够也可以减少核数

作者
Author: dengyh 时间: 2023-3-16 23:45

reid 发表于 2023-3-16 23:25
内存不够也可以减少核数

好的，谢谢啦

作者
Author: dengyh 时间: 2023-3-16 23:45

wzkchem5 发表于 2023-3-11 21:43
把maxcore设成比总内存除以nprocs略小，一般至少小20%

好的，谢谢啦

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