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[求助]
ORCA计算MP2结构优化，报错：内存不够
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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！ |
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