|
|
各位老师好！
我想搭建基于oplasaa力场下PEO+OTAC+水的全原子体系，用gromacs进行计算。
在搭建过程中使用sobtop生成itp和top文件。在论坛看了很多sob老师的帖子，发现需要用Gaussian或者orca对结构进行优化然后用multiwfn计算1.2CM5来修正sobtop生成的文件。
但是使用Gaussian计算利用b3lyp/def2TZVP基组优化peo、otac离子基团 计算十分慢 且只能计算一个（用的win g16w）于是想采用orca进行计算来获取电荷信息。
同样是win系统下安装了orca5.0.3
构建了otac的离子基团 用orca计算很快就停了。 由于不太熟悉oacr 不太清楚问题出来哪里 以下是计算的输入输出和报错信息
------------------------------------------------------------------------------
! opt freq b3lyp d3 def2-svp
%pal
nprocs 6
end
%MaxCore 3200 #MB
*xyz 1 1
C -5.92400 -0.22900 -0.13100
H -5.73900 -1.24800 -0.40000
H -5.42900 -0.00700 0.79100
H -5.55200 0.41500 -0.90000
C -7.43900 -0.00900 0.03400
H -7.62400 1.01100 0.30200
H -7.93500 -0.23000 -0.88800
C -7.97500 -0.93600 1.14100
H -7.48000 -0.71400 2.06300
H -7.79000 -1.95500 0.87300
C -9.49000 -0.71600 1.30600
H -9.98600 -0.93700 0.38400
H -9.67500 0.30400 1.57400
C -10.02600 -1.64300 2.41300
H -9.53000 -1.42100 3.33500
H -9.84100 -2.66200 2.14500
C -11.54100 -1.42200 2.57800
H -12.03700 -1.64400 1.65600
H -11.72600 -0.40300 2.84700
C -12.07700 -2.35000 3.68500
H -11.58100 -2.12800 4.60700
H -11.89200 -3.36900 3.41700
C -13.59200 -2.12900 3.85100
H -14.08800 -2.35100 2.92800
H -13.77700 -1.11000 4.11900
C -14.12800 -3.05700 4.95700
H -13.63200 -2.83500 5.87900
H -13.94300 -4.07600 4.68900
C -15.64300 -2.83600 5.12300
H -16.13800 -3.05800 4.20100
H -15.82800 -1.81700 5.39100
C -16.17900 -3.76400 6.22900
H -15.68300 -3.54200 7.15100
H -15.99400 -4.78300 5.96100
C -17.69400 -3.54300 6.39500
H -18.18900 -3.76500 5.47300
H -17.87900 -2.52400 6.66300
C -18.23000 -4.47000 7.50200
H -17.73400 -4.24900 8.42400
H -18.04500 -5.49000 7.23300
C -19.74500 -4.25000 7.66700
H -20.24000 -4.47200 6.74500
H -19.93000 -3.23100 7.93500
C -20.28000 -5.17700 8.77400
H -19.78500 -4.95600 9.69600
H -20.09600 -6.19700 8.50600
C -21.79600 -4.95700 8.93900
H -22.29100 -5.17900 8.01700
H -21.98100 -3.93800 9.20700
C -22.33100 -5.88400 10.04600
H -21.83600 -5.66200 10.96800
H -22.14600 -6.90300 9.77800
C -23.84700 -5.66400 10.21100
H -24.34200 -5.88600 9.28900
H -24.03100 -4.64500 10.48000
N -24.35800 -6.54900 11.26800
C -25.80400 -6.33800 11.42600
H -26.30000 -6.56000 10.50400
H -26.17600 -6.98300 12.19500
H -25.98900 -5.31900 11.69400
C -24.10400 -7.94900 10.89900
H -24.47600 -8.59300 11.66800
H -24.59900 -8.17100 9.97700
H -23.05100 -8.10200 10.78400
C -23.67700 -6.24400 12.53400
H -22.62400 -6.39700 12.41900
H -23.86200 -5.22500 12.80300
H -24.04900 -6.88800 13.30300
*
-------------------------------------------------------------------------------------------------------------
ORCA: too many arguments -
Additional mpi parameters have to be given as a single string!
--------------------------------------------------------------------------------------------------------------
WARNING: Geometry Optimization
===> : Switching off AutoStart
For restart on a previous wavefunction, please use MOREAD
INFO : the flag for use of the SHARK integral package has been found!
-----------------------------------------------------------------
Number of atoms .... 68
Number of degrees of freedom .... 388
ORCA finished by error termination in GSTEP
Calling Command: orca_gstep 1.ginp.tmp
[file orca_tools/qcmsg.cpp, line 465]:
.... aborting the run
[file orca_tools/qcmsg.cpp, line 465]:
.... aborting the run
|
-
-
1.inp
3.33 KB, 下载次数 Times of downloads: 2
|
发表于 Post on 2023-11-4 20:28:39
收藏 Add to favorites
发表于 Post on 2023-11-5 12:33:06
楼主 Author