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ggdh

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专业: 化学生物学与生物有机化学
管辖: 量子化学

[交流] 【ggdh个人文集】【benchmark】 ORCA2.8 vs gaussian09 ——opt 已有8人参与

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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