| 查看: 2340 | 回复: 2 | ||
[求助]
ORCA计算MP2结构优化,报错:内存不够
|
|
请教大神,ORCA计算MP2结构优化,报错:内存不够,如何处理? 输入文件: ! RI-MP2 SV(P) SV/J OPT RIJK !pal8 %basis NewGTO 51 "TZVPP" end NewAuxGTo 51 "TZV/J" end end * xyz 0 1 N -5.92810700 1.97759000 -0.44312200 H -6.93248600 2.13900700 -0.52054900 H -5.74746200 1.09670600 -0.92734700 C -5.19445200 3.06602600 -1.08983800 H -5.10942300 3.89482700 -0.37339800 C -3.78064200 2.60102300 -1.49249500 C -5.96436100 3.59390500 -2.29328800 H -3.47920900 1.80715000 -0.79683400 H -3.79290500 2.16101000 -2.49685000 C -2.75058400 3.73252300 -1.45035700 O -7.00717500 3.13575600 -2.69217500 H -3.15856700 4.61886400 -1.94819900 H -2.55380900 3.99799400 -0.40808500 C -1.49548300 3.36938600 -2.24135400 O -1.59780000 3.03352100 -3.40958900 O -5.35219400 4.64053300 -2.86521100 H -5.87362700 4.90968000 -3.64296800 N -0.28235000 3.45332300 -1.62063500 H 0.53767700 3.32960900 -2.21448700 C -0.03743600 3.90059400 -0.27082600 H -0.67996200 4.76046000 -0.03816900 C -0.31606300 2.80027200 0.77879600 C 1.40906700 4.40238300 -0.19098100 H -0.55631300 3.25244300 1.74851500 H -1.19385400 2.22744300 0.46023700 S 1.06426800 1.65811500 1.14794900 O 2.17183700 4.33692300 -1.13804800 N 1.77237800 4.91887400 1.01015300 H 1.17326600 4.80429400 1.82125200 C 3.17578600 5.08830600 1.30209900 C 3.35249700 5.14824700 2.79906500 H 3.75721700 4.24766100 0.90158300 H 3.58074300 6.00228100 0.85352100 O 2.45521400 5.04622000 3.60128700 O 4.63375500 5.33011100 3.13904900 H 4.68640500 5.34712500 4.11140100 S 2.68543200 1.33121500 -2.06110900 C 3.47166100 0.03088100 -3.11250000 C 3.72239700 -1.31907500 -2.40824500 H 4.43219300 0.46206300 -3.40549300 H 2.85790300 -0.11283000 -4.00305100 N 5.08767100 -1.79478200 -2.38855000 H 3.45830700 -1.20779300 -1.35680000 C 2.69732700 -2.36018500 -2.84304100 C 5.92166000 -1.69277200 -1.28345300 H 5.58665800 -1.89321800 -3.26800400 O 1.55409700 -2.01393400 -3.12357700 N 3.07420200 -3.65778700 -2.78118900 C 5.24597600 -1.32397400 0.02878400 O 7.11197700 -1.91583200 -1.38574200 H 3.98477000 -3.86399200 -2.39074900 C 2.04413400 -4.66524700 -2.81464800 C 6.18034200 -1.35207100 1.22923100 H 4.39930000 -2.00342600 0.19670100 H 4.81016700 -0.31901300 -0.07610800 C 0.99759600 -4.42810700 -1.72946800 H 1.53327700 -4.66333100 -3.78104900 H 2.49174000 -5.65160600 -2.66885400 C 5.51581500 -0.75137300 2.47826600 H 7.09204800 -0.78515700 1.02436600 H 6.48559700 -2.38311400 1.44560800 O 1.18707000 -3.73605000 -0.74874900 O -0.12609000 -5.06273900 -1.99977500 N 6.43980200 -0.84997000 3.59703600 H 5.30276100 0.30695500 2.28922500 C 4.18461100 -1.45823100 2.75167700 H -0.81967400 -4.83246600 -1.32259600 H 6.05589300 -0.37686800 4.41228500 H 6.53314100 -1.83108300 3.85876500 O 4.09885300 -2.48184700 3.38982100 O 3.13541500 -0.83605100 2.19699200 H 2.29518000 -1.30963600 2.41636100 S -0.97962200 0.19391300 -1.59035000 C -1.48566300 -1.56620900 -1.48624700 C -1.90071700 -1.97506000 -0.06476000 N -0.75420700 -2.10855700 0.81134800 H -2.56270600 -1.20387200 0.32676800 C -2.67343000 -3.29421500 -0.09569300 C -0.51542900 -1.44247200 1.97475300 H -0.04471400 -2.79311300 0.53429100 O -2.14760700 -4.36448600 -0.41534900 N -3.97002900 -3.20109100 0.24463200 C -1.55795000 -0.45531800 2.46373800 O 0.52353700 -1.64221100 2.60157500 H -4.33274900 -2.30274500 0.57601600 C -4.81053500 -4.36733400 0.32882500 C -2.76238400 -1.15282600 3.11627800 H -1.87741500 0.18013400 1.62624300 H -1.05139200 0.18949400 3.18580400 C -5.68617400 -4.29201300 1.55797900 H -5.45847300 -4.47708800 -0.54995400 H -4.18163300 -5.26137200 0.37952600 C -3.93772800 -0.20203000 3.31316500 H -2.47656000 -1.54646400 4.09594700 H -3.10116500 -2.00780600 2.51769000 O -5.70966300 -3.37131000 2.33906600 O -6.46010400 -5.37691600 1.67011600 N -4.98504600 -0.85890400 4.08942100 H -3.61191900 0.68501200 3.86786500 C -4.49244500 0.26945400 1.96887000 H -7.00428200 -5.27981600 2.47245200 H -5.75156000 -0.21936500 4.28383500 H -5.35537000 -1.66090200 3.58082300 O -4.54221800 -0.44383300 0.96853300 O -4.98021100 1.48995100 1.98980300 H -5.39677200 1.69926100 1.06763900 H -0.68979900 -2.21206000 -1.87113900 H -2.34403900 -1.65933400 -2.16004200 Sb 1.24800500 -0.03753200 -0.62160200 * 输出文件后部分: ------------------------------------------------------------------------------ ORCA MP2 CALCULATION ------------------------------------------------------------------------------ Freezing NCore=190 chemical core electrons ---------------------- RI-MP2 ENERGY+GRADIENT ---------------------- Dimension of the basis ... 1016 Memory devoted to MP2 ... 256 MB Data format for buffers ... DOUBLE Compression type for matrix containers ... UNCOMPRESSED Overall scaling of the MP2 energy ... 1.000e+00 Eh Calculating two index integrals ... done ( 0.151 sec) Cholesky decomposition of the V-matrix ... done Cholesky decomposition of V**-1 ... done ( 1.120 sec) ----------------- RI-TRANSFORMATION (AUX index driven) ----------------- Dimension of the orbital-basis ... 1016 Dimension of the aux-basis ... 2563 Transformation of internal MOs ... 0- 266 Transformation of internal/external MOs... 0- 266 to 267-1015 Number Format for Storage ... Double (8 Byte) Integral mode ... Direct Process 0: Error (ORCA/RI-TRAFO): Not enough memory in RI-Trafo (need 90.57199096680 MB) Process 6: Error (ORCA/RI-TRAFO): Not enough memory in RI-Trafo (need 90.57199096680 MB) Process 7: Error (ORCA/RI-TRAFO): Not enough memory in RI-Trafo (need 90.57199096680 MB) Process 1: Error (ORCA/RI-TRAFO): Not enough memory in RI-Trafo (need 90.57199096680 MB) Process 2: Error (ORCA/RI-TRAFO): Not enough memory in RI-Trafo (need 90.57199096680 MB) Process 3: Error (ORCA/RI-TRAFO): Not enough memory in RI-Trafo (need 90.57199096680 MB) Process 4: Error (ORCA/RI-TRAFO): Not enough memory in RI-Trafo (need 90.57199096680 MB) Process 5: Error (ORCA/RI-TRAFO): Not enough memory in RI-Trafo (need 90.57199096680 MB) An error has occured in the MP2 module CALLING COMMAND: mpirun -np 8 /home/yonghui/chemsoft/orca_3_0_1_linux_x86-64/orca_mp2_mpi Sb-GS3-MP2.mp2inp.tmp RETURN CODE : 3072 ABORTING THE RUN 请大神指点,非常感谢! |
» 猜你喜欢
上海华东理工大学机械与动力工程学院先进材料与制造研究组招聘公告
已经有0人回复
304求调剂
已经有6人回复
物理化学论文润色/翻译怎么收费?
已经有291人回复
304求调剂
已经有2人回复
一志愿985中药学306,求调剂
已经有0人回复
河南一本高校化学,材料,化工专业招收研究生
已经有0人回复
大连海事大学船舶洁净能源研究中心2026年博士研究生招生启事
已经有10人回复
2026年湘潭大学接收化学工程与技术相关方向学术型硕士研究生调剂生
已经有1人回复
【211博士招生】环境化学、地学、毒理方向,擅长污染物迁移转化降解、计算模拟者优先
已经有15人回复
求助如何利用vasp计算磁光克尔效应
已经有1人回复
2026湖北师范大学化学化工学院招收硕士研究生调剂
已经有0人回复

zhaoyangqufu
至尊木虫 (知名作家)
- 应助: 16 (小学生)
- 金币: 15924.8
- 散金: 242
- 红花: 10
- 帖子: 6571
- 在线: 215.2小时
- 虫号: 440284
- 注册: 2007-10-27
- 性别: GG
- 专业: 无机化学
2楼2017-03-20 15:31:19
3楼2017-11-09 08:02:01













回复此楼