| 查看: 2471 | 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！ |
回复此楼» 猜你喜欢
2027申博咨询
已经有11人回复
-
寻求CrC2Al的cif文件，感谢
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有128人回复
-
申博
已经有2人回复
-
ORCA 纯新手向入门指南0.7版
已经有1人回复
-
哈尔滨工业大学（深圳）绿色合成化学团队招收27年春季或秋季入学的博士生
已经有5人回复
-
【接测试】TPD-TPR、TPO、脉冲吸附、原位红外，电化学原位红外，站内联系
已经有0人回复
-
吉林大学化学学院理论化学研究所刘靖尧教授课题组招收2027级申请考核制博士研究生
已经有0人回复
-
悉尼大学招聘计算催化博士后， 两年合同，10月26号申请截止
已经有4人回复
-
核磁分析求助
已经有4人回复
-
有偿核磁分析求助
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
