〇66 发表于 2024-8-21 17:25 先弄清楚是否并行了 |
sobereva 发表于 2024-8-21 09:18 不好意思老师，现在终于是跑好了，但是我是从今早9点跑到了下午4点，...区区一百个原子用最入门的基组跑了7个小时也太久了吧。 再麻烦问一下老师，我是在超算平台上进行计算的，有没有什么快一点的方法，或者让他们并行？ 最终结果： Number of fragments: 3 Charge and spin multiplicity of fragment 1: 0 2 Indices of atoms in fragment 1: 1-31 Generating Gaussian input file of fragment 1 via Multiwfn (fragment1.gjf) Running: g16 < fragment1.gjf &> fragment1.out Finished successfully! Running: formchk fragment1.chk fragment1.fch Energy components of fragment 1: E_tot = -747.827754314 Hartree E_T = 740.570278 Hartree E_els = -1379.343554314 Hartree E_x = -103.535681 Hartree E_c = -5.518797 Hartree E_disp = 0 Hartree Charge and spin multiplicity of fragment 2: 0 3 Indices of atoms in fragment 2: 32-83 Generating Gaussian input file of fragment 2 via Multiwfn (fragment2.gjf) Running: g16 < fragment2.gjf &> fragment2.out Finished successfully! Running: formchk fragment2.chk fragment2.fch Energy components of fragment 2: E_tot = -1339.60448830 Hartree E_T = 1326.754296 Hartree E_els = -2472.26438330 Hartree E_x = -184.321921 Hartree E_c = -9.772480 Hartree E_disp = 0 Hartree Charge and spin multiplicity of fragment 3: 0 2 Indices of atoms in fragment 3: 84-114 Generating Gaussian input file of fragment 3 via Multiwfn (fragment3.gjf) Running: g16 < fragment3.gjf &> fragment3.out Finished successfully! Running: formchk fragment3.chk fragment3.fch Energy components of fragment 3: E_tot = -747.827753684 Hartree E_T = 740.570265 Hartree E_els = -1379.343542684 Hartree E_x = -103.535678 Hartree E_c = -5.518798 Hartree E_disp = 0 Hartree Note: Calculation of whole system will be conducted in unrestricted way Generating fch file of promolecular state via Multiwfn (promol.fch) Running: unfchk promol.fch promol.chk Generating Gaussian input file of promolecular state via Multiwfn (promol.gjf) Running: g16 < promol.gjf &> promol.out Finished successfully! Energy components of promolecular state: E_tot = -2836.27970720 Hartree E_T = 2807.894839 Hartree E_els = -5231.45036120 Hartree E_x = -391.837642 Hartree E_c = -20.886543 Hartree E_disp = 0 Hartree Generating Gaussian input file of final state (final.gjf) Running: g16 < final.gjf &> final.out Finished successfully! Energy components of final state: E_tot = -2835.42288879 Hartree E_T = 2808.960417 Hartree E_els = -5231.85341379 Hartree E_x = -391.608941 Hartree E_c = -20.920951 Hartree E_disp = 0 Hartree Frozen state energy: -2834.23003777676 Hartree ************************* ***** Final results ***** ************************* Total interaction energy: -102.22 kcal/mol Physical components of interaction energy derived by sobEDA: Electrostatic (E_els): -313.05 kcal/mol Exchange (E_x): -278.84 kcal/mol Pauli repulsion (E_rep): 1286.19 kcal/mol Exchange-repulsion (E_xrep = E_x + E_rep): 1007.35 kcal/mol Orbital (E_orb): -748.53 kcal/mol DFT correlation (E_DFTc): -47.98 kcal/mol Dispersion correction (E_dc): 0.00 kcal/mol Coulomb correlation (E_c = E_DFTc + E_dc): -47.98 kcal/mol Please do not forget to cite original paper of Multiwfn program and sobEDA method in your work! |
sobereva 发表于 2024-8-21 09:18 老师 我重新跑了一下，还是没有得到想要的结果，这是result.txt的信息，可以帮忙再看看吗？ Number of fragments: 3 Charge and spin multiplicity of fragment 1: 0 2 Indices of atoms in fragment 1: 1-31 Generating Gaussian input file of fragment 1 via Multiwfn (fragment1.gjf) Running: g16 < fragment1.gjf &> fragment1.out Finished successfully! Running: formchk fragment1.chk fragment1.fch Energy components of fragment 1: E_tot = -747.827754314 Hartree E_T = 740.570278 Hartree E_els = -1379.343554314 Hartree E_x = -103.535681 Hartree E_c = -5.518797 Hartree E_disp = 0 Hartree Charge and spin multiplicity of fragment 2: 0 3 Indices of atoms in fragment 2: 32-83 Generating Gaussian input file of fragment 2 via Multiwfn (fragment2.gjf) Running: g16 < fragment2.gjf &> fragment2.out Finished successfully! Running: formchk fragment2.chk fragment2.fch Energy components of fragment 2: E_tot = -1339.60448830 Hartree E_T = 1326.754296 Hartree E_els = -2472.26438330 Hartree E_x = -184.321921 Hartree E_c = -9.772480 Hartree E_disp = 0 Hartree Charge and spin multiplicity of fragment 3: 0 2 Indices of atoms in fragment 3: 84-114 Generating Gaussian input file of fragment 3 via Multiwfn (fragment3.gjf) Running: g16 < fragment3.gjf &> fragment3.out Finished successfully! Running: formchk fragment3.chk fragment3.fch Energy components of fragment 3: E_tot = -747.827753684 Hartree E_T = 740.570265 Hartree E_els = -1379.343542684 Hartree E_x = -103.535678 Hartree E_c = -5.518798 Hartree E_disp = 0 Hartree Note: Calculation of whole system will be conducted in unrestricted way Generating fch file of promolecular state via Multiwfn (promol.fch) Running: unfchk promol.fch promol.chk Generating Gaussian input file of promolecular state via Multiwfn (promol.gjf) Running: g16 < promol.gjf &> promol.out Finished successfully! Energy components of promolecular state: E_tot = -2836.27970720 Hartree E_T = 2807.894839 Hartree E_els = -5231.45036120 Hartree E_x = -391.837642 Hartree E_c = -20.886543 Hartree E_disp = 0 Hartree Generating Gaussian input file of final state (final.gjf) Running: g16 < final.gjf &> final.out |
dzdhp 发表于 2024-8-21 09:16 好的，那我再等等看，谢谢 |
sobereva 发表于 2024-8-21 09:18 谢谢sob老师解答，我是在集群上跑的，有没有多任务并行的办法呢 |
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从result.txt看，任务根本都没算完 普通双路服务器上，跑这种大小的体系的sobEDA能量分解轻轻松松。算不动说明应该换机子，并且确保任务是并行计算的 |
| 你这是还没算完中途报错了，看sob老师文中第四节解决办法 |
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