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tttl060

金虫 (著名写手)

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[交流] 【求助】运行程序出错

求助:运行程序出错
#Dynamics Section:
# proc backfired_dynamics
set T_upstart 250
set T_scale 50
set num_anneals 4
# up
for {＄i=1} {＄ i<＄ num_anneals} {incr i} {
＄ temp = ＄ T_upstart + ＄ i*＄ T_scale
dynamics \
time = 5000.00 \
timestep = 1.00 \
initial_temperature = ＄ temp\
temperature = ＄ temp\
   ensemble = NVT \
temperature_control_method = andersen \
collision_ratio = 1.00 \
execute frequency = 1000.00 command = {print history file = TiO2_rutile.his}\
   execute frequency = 500.00 command = { print table file = TiO2_rutileenergy.tbl+average+potential_energy}\
   execute frequency = 500.00 command = { print table file = TiO2_rutiletemperature.tbl+instantaneous+temperature}\
   }

# down
set T_downstart ＄ temp
for {＄i=1} {＄i<＄num_anneals} {incr i} {
＄ temp = ＄ T_downstart-＄ i*＄ T_scale
dynamics \
time = 5000.00\
timestep = 1.00 \
initial_temperature = ＄ temp\
temperature = ＄ temp\
   ensemble = NVT \
temperature_control_method = andersen \
collision_ratio = 1.00 \
execute frequency = 1000.00 command = {print history file = TiO2_rutile.his}\
   execute frequency = 500.00 command = { print table file = TiO2_rutileenergy.tbl+average+potential_energy}\
   execute frequency = 500.00 command = { print table file = TiO2_rutiletemperature.tbl+instantaneous+temperature}\
}
运行报错: Error: missing close-brace  while executing" for...."

请高人指点...谢谢....

[ Last edited by csfn on 2008-11-30 at 11:47 ]

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