输入部分如下：—————————————————————————————————
&MOTION
&GEO_OPT
TYPE MINIMIZATION #Search for minimum
KEEP_SPACE_GROUP F #If T, then space group will be detected and preserved
OPTIMIZER CG #Can also be BFGS or LBFGS
&CG
&LINE_SEARCH
TYPE 2PNT #Two-point extrapolation, cheap while acceptable. Can also be FIT, GOLD
&END LINE_SEARCH
&END CG
MAX_ITER 400 #Maximum number of geometry optimization
#The following thresholds of geometry convergence are the default ones
MAX_DR 3E-3 #Maximum geometry change
RMS_DR 1.5E-3 #RMS geometry change
MAX_FORCE 4.5E-4 #Maximum force
RMS_FORCE 3E-4 #RMS force
&END GEO_OPT
&PRINT
&TRAJECTORY
FORMAT xyz
&END TRAJECTORY
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means never
&END RESTART
&END PRINT
&END MOTION
输出如下：—————————————————————————————————
Possible matches for unknown keyword
KEEP_SPACE_GROUP
keyword STEP_START_VAL in section %__ROOT__%MOTION%GEO_OPT score: 100
keyword OPTIMIZER in section %__ROOT__%MOTION%GEO_OPT score: 97
keyword MAX_ITER in section %__ROOT__%MOTION%GEO_OPT score: 97
keyword MAX_DR in section %__ROOT__%MOTION%GEO_OPT score: 97
keyword MAX_FORCE in section %__ROOT__%MOTION%GEO_OPT score: 97
4 section_vals_parse
3 section_vals_parse
2 section_vals_parse
1 read_input
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.