CQU-WQ 发表于 2012-12-17 19:48:17

求助：氢键分析 出现段错误

50ns的动力学模拟轨迹，分析氢键，总是提示段错误，提交的脚本是之前运行成功的脚本，成功那次是20ns左右的轨迹文件，这次50ns就不成功了，会不会是文件太大了？或者是要怎么解决呢？到底是神马问题啊？
analyse_hbond.ptraj文件：

trajin md10.binpos
#-- Donors from standard amino acids
donor mask :GLN@OE1
donor mask :GLN@NE2
donor mask :ASN@OD1
donor mask :ASN@ND2
donor mask :TYR@OH
donor mask :ASP@OD1
donor mask :ASP@OD2
donor mask :GLU@OE1
donor mask :GLU@OE2
donor mask :SER@OG
donor mask :THR@OG1
donor mask :HIS@ND1
donor mask :HIE@ND1
donor mask :HID@NE2
#-- Acceptors from standard amino acids
acceptor mask:ASN@ND2 :ASN@HD21
acceptor mask:ASN@ND2 :ASN@HD22
acceptor mask:TYR@OH:TYR@HH
acceptor mask:GLN@NE2 :GLN@HE21
acceptor mask:GLN@NE2 :GLN@HE22
acceptor mask:TRP@NE1 :TRP@HE1
acceptor mask:LYS@NZ:LYS@HZ1
acceptor mask:LYS@NZ:LYS@HZ2
acceptor mask:LYS@NZ:LYS@HZ3
acceptor mask:SER@OG:SER@HG
acceptor mask:THR@OG1 :THR@HG1
acceptor mask:ARG@NH2 :ARG@HH21
acceptor mask:ARG@NH2 :ARG@HH22
acceptor mask:ARG@NH1 :ARG@HH11
acceptor mask:ARG@NH1 :ARG@HH12
acceptor mask:ARG@NE:ARG@HE
acceptor mask:HIS@NE2 :HIS@HE2
acceptor mask:HIE@NE2 :HIE@HE2
acceptor mask:HID@ND1 :HID@HD1
acceptor mask:HIP@ND1,NE2 :HIP@HE2,HD1
#-- Backbone donors and acceptors for this particular molecule
#   N-H for prolines do not exist so are not in the mask
#
donor mask :384@O
acceptor mask:74@OH :74@HH
donor mask :384@N1
acceptor mask:77@ND2 :77@HD21
donor mask :384@N1
acceptor mask:77@ND2 :77@HD22
donor mask :114@OD1
acceptor mask :384@N4 :384@H15
donor mask :114@OD1
acceptor mask :384@N4 :384@H16
donor mask :114@OD2
acceptor mask :384@N4 :384@H15
donor mask :114@OD2
acceptor mask :384@N4 :384@H16
donor mask :384@N2
acceptor mask :116@OG :116@HG
donor mask :124@O
acceptor mask :384@N4 :384@H15
donor mask :124@O
acceptor mask :384@N4 :384@H16
donor mask :116@OG
acceptor mask :384@N4 :384@H15
donor mask :116OG
acceptor mask :384@N4 :384@H16
donor mask :379@O
acceptor mask :384@O :384@H
#Terminal residues have different atom names
donor mask @OXT
acceptor mask :1@N :1@H1
acceptor mask :1@N :1@H2
acceptor mask :1@N :1@H3
#-- series hbt is just a placeholder to ensure we get the full analysis. If you don't
#have the word series you don't get a full analysis.
hbond print .05 series hbt

墨竹晓风 发表于 2012-12-18 09:15:47

什么叫段错误？ 50ns是分段的轨迹文件，还是一个轨迹文件？ 50确实比较大，检查下内存和CPU使用情况

CQU-WQ 发表于 2012-12-20 14:19:08

问题已解决，确实是因为50ns的轨迹文件太大了。。。
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