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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
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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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