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【ggdh个人文集】【benchmark】 ORCA2.8 vs gaussian09 ——opt 已有8人参与
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cpu: Intel(R) Core(TM)2 CPU 6700 @ 2.66GHz 内存: 2G 分子:  任务: 优化结构 初始结构: gauss viewer5.0 画好后clean orca2.8输入文件： ! PAL2 opt B3LYP def2-SVP def2-SVP/J TightSCF RIJCOSX * xyzfile 0 1 cdgtest.xyz gaussian 09 输入文件： %chk=test.chk %nprocshared=2 %mem=100mw # b3lyp/6-31g(d) opt nosymm Title Card Required 0 1 。。。。。。 结果： orca： FINAL SINGLE POINT ENERGY -952.120481689 FINAL SINGLE POINT ENERGY -952.169767216 FINAL SINGLE POINT ENERGY -952.190790616 FINAL SINGLE POINT ENERGY -952.195998095 FINAL SINGLE POINT ENERGY -952.198594914 FINAL SINGLE POINT ENERGY -952.199839212 FINAL SINGLE POINT ENERGY -952.200335262 FINAL SINGLE POINT ENERGY -952.200665774 FINAL SINGLE POINT ENERGY -952.200855001 FINAL SINGLE POINT ENERGY -952.200928599 FINAL SINGLE POINT ENERGY -952.200933194 FINAL SINGLE POINT ENERGY -952.200937961 FINAL SINGLE POINT ENERGY -952.200942761 *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** FINAL SINGLE POINT ENERGY -952.200942440 104.384 min （程序内显示时间和用time命令显示的时间基本一致） 两台机器并行：（4cpu，TCP/IP) 66min 去掉rijcosx （2cpu） 15步收敛 FINAL SINGLE POINT ENERGY -952.200296973 与rijcosx的能量差 0.405（kcal/mol) 162min 这样看来用orca 不用rij 基本没有什么意义。 改成b3lyp/G 6-31g(d) (客场作战）21步收敛 FINAL SINGLE POINT ENERGY -953.388962626 208min gaussian 09 SCF Done: E(RB3LYP) = -953.329057275 A.U. after 15 cycles SCF Done: E(RB3LYP) = -953.374871272 A.U. after 13 cycles SCF Done: E(RB3LYP) = -953.393322126 A.U. after 13 cycles SCF Done: E(RB3LYP) = -953.403290144 A.U. after 13 cycles SCF Done: E(RB3LYP) = -953.404332759 A.U. after 12 cycles SCF Done: E(RB3LYP) = -953.404813043 A.U. after 12 cycles SCF Done: E(RB3LYP) = -953.405060848 A.U. after 12 cycles SCF Done: E(RB3LYP) = -953.405100591 A.U. after 11 cycles SCF Done: E(RB3LYP) = -953.405147977 A.U. after 11 cycles SCF Done: E(RB3LYP) = -953.405174150 A.U. after 10 cycles SCF Done: E(RB3LYP) = -953.405199212 A.U. after 11 cycles SCF Done: E(RB3LYP) = -953.405211913 A.U. after 10 cycles SCF Done: E(RB3LYP) = -953.405233140 A.U. after 11 cycles SCF Done: E(RB3LYP) = -953.405250086 A.U. after 10 cycles SCF Done: E(RB3LYP) = -953.405263444 A.U. after 10 cycles SCF Done: E(RB3LYP) = -953.405267855 A.U. after 10 cycles SCF Done: E(RB3LYP) = -953.405269166 A.U. after 9 cycles SCF Done: E(RB3LYP) = -953.405269230 A.U. after 8 cycles 90 min gaussian03 SCF Done: E(RB+HF-LYP) = -953.329057270 A.U. after 15 cycles SCF Done: E(RB+HF-LYP) = -953.374871273 A.U. after 13 cycles SCF Done: E(RB+HF-LYP) = -953.394104107 A.U. after 13 cycles SCF Done: E(RB+HF-LYP) = -953.402606978 A.U. after 12 cycles SCF Done: E(RB+HF-LYP) = -953.404254818 A.U. after 12 cycles SCF Done: E(RB+HF-LYP) = -953.404749169 A.U. after 13 cycles SCF Done: E(RB+HF-LYP) = -953.405048977 A.U. after 12 cycles SCF Done: E(RB+HF-LYP) = -953.405110503 A.U. after 11 cycles SCF Done: E(RB+HF-LYP) = -953.405146670 A.U. after 11 cycles SCF Done: E(RB+HF-LYP) = -953.405170930 A.U. after 10 cycles SCF Done: E(RB+HF-LYP) = -953.405191140 A.U. after 10 cycles SCF Done: E(RB+HF-LYP) = -953.405209730 A.U. after 11 cycles SCF Done: E(RB+HF-LYP) = -953.405225304 A.U. after 11 cycles SCF Done: E(RB+HF-LYP) = -953.405237410 A.U. after 10 cycles SCF Done: E(RB+HF-LYP) = -953.405252850 A.U. after 10 cycles SCF Done: E(RB+HF-LYP) = -953.405261436 A.U. after 10 cycles SCF Done: E(RB+HF-LYP) = -953.405267561 A.U. after 9 cycles SCF Done: E(RB+HF-LYP) = -953.405268741 A.U. after 8 cycles SCF Done: E(RB+HF-LYP) = -953.405269102 A.U. after 8 cycles SCF Done: E(RB+HF-LYP) = -953.405269273 A.U. after 8 cycles SCF Done: E(RB+HF-LYP) = -953.405269280 A.U. after 7 cycles SCF Done: E(RB+HF-LYP) = -953.405269270 A.U. after 7 cycles SCF Done: E(RB+HF-LYP) = -953.405269276 A.U. after 7 cycles SCF Done: E(RB+HF-LYP) = -953.405269273 A.U. after 7 cycles 130min 基函数不一样，因为orca 推荐aldrich基组 而gaussian推荐pople机组，所以一般用orca优化就会选择def2-svp（特别是你要用rijcosx的话），而用gaussian优化就会选择6-31g（d）所以暂时没有统一基组。 gaussian： 322 basis functions, 604 primitive gaussians orca：# of primitive gaussian shells ... 295 # of primitive gaussian functions ... 557 谢谢beefly提醒，确实忘了对称性这码事了。重新用gaussian09计算。计算结果和没加nosymm一样，看来在优化过程中gaussian没有找到对称性 谢谢solarman的意见，soscf默认是打开的， SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 我把soscfstart 调到0.01测试中。。。时间一样长。可能是基组小的原因，看不出差别。 scf的收敛指标如下： orca2.8 Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 gaussian09 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. gaussian09中虽然有densityfit，但是目前只能用于纯泛函。 似乎gaussian完胜啊。orca即使用了rijcosx也不及gaussian快，且orca的收敛精度比gaussian低，几何优化步数比gaussian少。不过这个分子比较小就是了。后续benchmark进行中。。。 [ Last edited by yjcmwgk on 2010-9-26 at 21:12 ] |
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