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新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 88.8
帖子: 28
在线: 72小时
虫号: 221604
注册: 2006-03-20
专业: 无机材料化学

[求助] 【求助】请教rimp2优化的并行问题，非常感谢

优化输入命令为：nohup jobex -ri -c 300 -level mp2 &
运行后，top查看到如下两图所示，疑问是：
1. dscf能够在12个cpu下并行（图1），而rimp2则是在单个cpu下运行（图2），这样正常吗
2.是否能够在control文件中添加相关关键字，使得rimp2在12个cpu下运行？

非常感谢。
--------------以下是control文件---------------------
$operating system unix
$title
$symmetry c2v
$redundant file=coord
$coord file=coord
$user-defined bonds file=coord
$atoms
c  1-6,12-15,17,19                                                          \
basis =c def-TZVPP                                                       \
cbas  =c def-TZVPP                                                       \
jbas  =c def-TZVPP
h  7-11,16,18,20-24                                                          \
basis =h def-TZVPP                                                       \
cbas  =h def-TZVPP                                                       \
jbas  =h def-TZVPP
$basis file=basis
$rundimensions
dim(fock,dens)=188838
natoms=24
nshell=204
nbf(CAO)=612
nbf(AO)=540
dim(trafo[SAO<-->AO/CAO])=2520
rhfshells=1
$scfmo file=mos
$scfiterlimit    300
$scfconv       7
$thize    0.10000000E-04
$thime       5
$scfdamp start=0.300  step=0.050  min=0.100
$scfdump
$scfintunit
unit=30    size=0       file=twoint
$scfdiis
$scforbitalshift  automatic=.1
$drvopt
cartesian  on
basis    off
global    off
hessian on
dipole    on
nuclear polarizability
$interconversion  off
qconv=1.d-7
maxiter=25
$optimize
internal on
redundant  on
cartesian  off
global    off
basis    off logarithm
$coordinateupdate
dqmax=0.3
interpolate  on
statistics 5
$forceupdate
ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus= dynamic fail=0.3
threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$lock off
$parallel_platform MPP
$numprocs 12
$maxcor 12000
$denconv    0.10000000E-06
$cbas file=auxbasis
$freeze
implicit core= 0 virt= 0
$ricore 12000
$jbas file=auxbasis
$closed shells
a1    1-14                                  ( 2 )
a2    1-8                                  ( 2 )
b1    1-12                                  ( 2 )
b2    1-8                                  ( 2 )
$actual step    rimp2
$statistics  off
$2e-ints_shell_statistics file=metastase
$last SCF energy change = 0.33615915E-04
$dipole from rimp2
  x    0.00000000000033 y -0.00000000000006 z -0.00809259136664 a.u.
| dipole | = 0.0205694710  debye
$last MP2 energy change = -.36509638E-04
$optinfo    file=optinfo
$hessapprox file=hessapprox
$orbital_max_rnorm 0.64129752686152E-05
$end
--------------以上是control文件---------------------

谢谢您的关注。