求助Amber-gaussian QM-MM不能结束的问题。

hhhnano

在用Amber-gaussian 连用计算网上一个QM-MM练习时，发现计算似乎正常结束了，但是好像不能存档，而且命令行无法停止，请教个位牛人，非常感谢！

采用 tail -f gau_job.log或者强制中断后可以看到：
。。。。。。。。。。。。。。。
Test job not archived.
1\1\ WCSS.PL-BEM-BOGON\Force\RBLYP\6-31G\C4H6N2\XZHFOOD\12-Jul-2020\0\
\#P BLYP/6-31G SCF=(Conver=8) NoSymm Force Guess=Read Charge Prop=(Fie
ld,Read)\\Gaussian run using SANDER external interface.\\0,1\C,5.66390
97822,4.2211574142,-1.2341408983\H,5.808441835,3.1404117105,-1.2421449
884\H,5.1216584037,4.5210309915,-2.1321495025\C,7.0336041257,4.8397232
263,-1.3235787552\N,7.888402001,4.5812967348,-2.3889786051\C,9.0069913
125,5.2628267153,-2.1927140303\H,9.8201122211,5.2081988944,-2.90322094
79\N,8.9100917958,5.9456751684,-1.0575859111\H,9.613615488,6.541327479
1,-0.6757053\C,7.7574590433,5.6565287069,-0.5085799062\H,7.5498262414,
6.1421905218,0.517317355\H,5.0866142501,4.5020436055,-0.3532704106\\Ve
rsion=ES64L-G09RevE.01\HF=-265.8839109\RMSD=3.395e-09\RMSF=3.056e-02\D
ipole=0.7439314,0.5264028,0.5612516\Quadrupole=15.6967976,-0.1361551,-
15.5606425,18.887018,6.612516,3.9878499\PG=C01 [X(C4H6N2)]\\@

AMBER 控制文件如下：
Example QM/MM input for Sander-12 - Gaussian interface
&cntrl
  imin=1, maxcyc=1000,
  ntb=0,
  cut=20.0,
  ifqnt=1,
&end
&qmmm
  qmmask='@11-21',
  qmcharge=0,
  spin=1,
  qm_theory='EXTERN',
  qmcut=20.0
&end
&gau
   executable = g09,  
   method = 'BLYP',
   basis = '6-31G',
   num_threads = 36,
   mem = '50GB'
&end
THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES
BUT IN HAVING NEW EYES.
                                                    -- MARCEL PROUST
Job cpu time:       0 days  0 hours  1 minutes 11.7 seconds.
File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
Normal termination of Gaussian 09 at Sun Jul 12 00:11:14 2020.

chenjinfeng850

在cntrl中设置ntpr=1，每一步都输出一次能量信息，你可以看到任务具体跑到哪一步了。

hhhnano

谢谢啊，现在基本查明问题，AMBER安装出了问题，换了1台机子，运行正常结束。

xj1318850094

请问QM/MM能量最小化后，QM区收敛了吗