Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 06-Dec-2005 18:55:35 n-1<26008> ssi:boot:base:linear: booting n0 (wolf01) n-1<26008> ssi:boot:base:linear: booting n1 (wolf02) n-1<26008> ssi:boot:base:linear: booting n2 (wolf03) n-1<26008> ssi:boot:base:linear: booting n3 (wolf04) n-1<26008> ssi:boot:base:linear: booting n4 (wolf05) n-1<26008> ssi:boot:base:linear: booting n5 (wolf06) n-1<26008> ssi:boot:base:linear: booting n6 (wolf07) n-1<26008> ssi:boot:base:linear: booting n7 (wolf08) n-1<26008> ssi:boot:base:linear: booting n8 (wolf09) n-1<26008> ssi:boot:base:linear: booting n9 (wolf10) n-1<26008> ssi:boot:base:linear: booting n10 (wolf11) n-1<26008> ssi:boot:base:linear: booting n11 (wolf12) n-1<26008> ssi:boot:base:linear: booting n12 (wolf13) n-1<26008> ssi:boot:base:linear: finished LAM 7.2b1svn10112005/MPI 2 C++/ROMIO - Indiana University ___________________________________________________________________ CYANA 2.1 (intel-lam) Copyright (c) 2002-05 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/user/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. cyana> cyana> cyana> - znf42: peakcheck peaks=c13no,n15no,c13ar,fc12no,c13nob,n15nob,c13arb,fc12nob pr ot=znf42 ------------------------------------------------------------ Proton list: znf42 - peakcheck: read prot znf42 unknown=warn Chemical shift list "znf42.prot" read, 1982 chemical shifts. - peakcheck: shifts missing "H* Q* - HYDROXYL - AMIDE + H HN / &H_* &PSEUD" Residue missing shifts GLY 35 H QA SER 36 H HA QB ASP 37 H CYS 49 HG PHE 50 HZ CYS 69 HG LEU 84 QD2 GLY 335 H QA SER 336 H HA QB ASP 337 H CYS 349 HG PHE 350 HZ CYS 369 HG LEU 384 QD2 20 missing chemical shifts, completeness 98.0%. ------------------------------------------------------------ Peak list : c13no Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1982 chemical shifts. - peakcheck: read peaks c13no format= Peak list "c13no.peaks" read, 3483 peaks, 3185 assignments. - peakcheck: atom shift unusual Atom Shift Dev Mean +/- Minimum Maximum HG3 ARG 44 -0.750 5.11 1.50 0.44 -0.72 3.30 NE ARG 44 113.446 16.64 84.33 1.75 78.96 89.30 NE ARG 48 118.117 19.31 84.33 1.75 78.96 89.30 NE ARG 66 116.949 18.64 84.33 1.75 78.96 89.30 QD2 LEU 73 -0.640 4.25 0.72 0.32 -1.03 1.31 HG3 ARG 344 -0.750 5.11 1.50 0.44 -0.72 3.30 NE ARG 344 113.446 16.64 84.33 1.75 78.96 89.30 NE ARG 348 118.117 19.31 84.33 1.75 78.96 89.30 NE ARG 366 116.949 18.64 84.33 1.75 78.96 89.30 QD2 LEU 373 -0.640 4.25 0.72 0.32 -1.03 1.31 10 shifts outside expected range. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3185 0.000 0.002 0.030 0.009 0 0.030 2 3479 0.000 0.000 0.026 0.002 0 0.030 3 3479 0.000 0.000 0.297 0.023 0 0.450 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1982 chemical shifts. - peakcheck: read peaks n15no format= Peak list "n15no.peaks" read, 1272 peaks, 1108 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1108 0.002 0.002 0.030 0.011 0 0.030 2 1270 0.000 0.000 0.011 0.001 0 0.030 3 1270 0.000 -0.001 0.186 0.009 0 0.450 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1982 chemical shifts. - peakcheck: read peaks c13ar format= Peak list "c13ar.peaks" read, 292 peaks, 239 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 239 0.005 0.004 0.271 0.021 1 0.030 2 291 0.000 0.000 0.000 0.000 0 0.030 3 291 0.000 0.000 0.000 0.000 0 0.450 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG LEU 396 1.874 1.603 0.271 1 1 shift with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 234 1 -0.271 HG LEU 396 1 deviations larger than tolerance. ------------------------------------------------------------ Peak list : fc12no Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1982 chemical shifts. - peakcheck: read peaks fc12no format= Peak list "fc12no.peaks" read, 233 peaks, 144 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 144 -0.004 -0.002 0.029 0.015 0 0.030 2 225 0.000 -0.001 0.014 0.005 0 0.030 3 225 0.000 -0.005 0.111 0.026 0 0.450 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13nob Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1982 chemical shifts. - peakcheck: read peaks c13nob format= Peak list "c13nob.peaks" read, 3483 peaks, 3185 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3185 0.000 0.003 0.340 0.012 2 0.030 2 3479 0.000 0.001 0.340 0.014 6 0.030 3 3479 0.000 0.000 0.297 0.023 0 0.450 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QB GLN 382 1.998 2.338 0.340 8 1 shift with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 10304 1 0.340 QB GLN 382 10306 2 0.340 QB GLN 382 10307 1 0.340 QB GLN 382 10307 2 0.340 QB GLN 382 10308 2 0.340 QB GLN 382 14442 2 0.340 QB GLN 382 14443 2 0.340 QB GLN 382 14444 2 0.340 QB GLN 382 8 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15nob Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1982 chemical shifts. - peakcheck: read peaks n15nob format= Peak list "n15nob.peaks" read, 1272 peaks, 1108 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1108 0.002 0.003 0.362 0.019 2 0.030 2 1270 0.000 0.000 0.011 0.001 0 0.030 3 1270 0.000 -0.001 0.186 0.009 0 0.450 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QB GLN 382 1.998 2.356 0.362 2 1 shift with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 11057 1 0.362 QB GLN 382 11423 1 0.353 QB GLN 382 2 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13arb Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1982 chemical shifts. - peakcheck: read peaks c13arb format= Peak list "c13arb.peaks" read, 292 peaks, 239 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 239 0.005 0.004 0.271 0.021 1 0.030 2 291 0.000 0.000 0.000 0.000 0 0.030 3 291 0.000 0.000 0.000 0.000 0 0.450 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG LEU 96 1.874 1.603 0.271 1 1 shift with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 10234 1 -0.271 HG LEU 96 1 deviations larger than tolerance. ------------------------------------------------------------ Peak list : fc12nob Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1982 chemical shifts. - peakcheck: read peaks fc12nob format= Peak list "fc12nob.peaks" read, 233 peaks, 144 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 144 -0.004 -0.002 0.029 0.015 0 0.030 2 225 0.000 -0.001 0.014 0.005 0 0.030 3 225 0.000 -0.005 0.111 0.026 0 0.450 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. - znf42: calibration prot=znf42 peaks=c13no,n15no,c13ar,fc12no,c13nob,n15nob,c13a rb,fc12nob constant=3.5E7,1.7E7,2.5E7,1.0E7,3.5E7,1.7E7,2.5E7,1.0E7 dref=4. 2 - calibration: read prot znf42 unknown=warn Chemical shift list "znf42.prot" read, 1982 chemical shifts. - calibration: read peaks c13no format= Peak list "c13no.peaks" read, 3483 peaks, 3185 assignments. - calibration: peaks select "** list=1" 3483 of 3483 peaks, 3483 of 3483 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 3483 peaks set. - calibration: peaks simplecal constant=3.5E7 Calibration constant for peak list 1: 3.50E+07 Upper limit set for 3483 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 297 8.5% 3.00-3.99 A: 679 19.5% 4.00-4.99 A: 1372 39.4% 5.00-5.99 A: 1135 32.6% 6.00- A: 0 0.0% All: 3483 100.0% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1982 chemical shifts. - calibration: read peaks n15no format= append Peak list "n15no.peaks" read, 1272 peaks, 1108 assignments. - calibration: peaks select "** list=2" 1272 of 4755 peaks, 1272 of 4755 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1272 peaks set. - calibration: peaks simplecal constant=1.7E7 Calibration constant for peak list 2: 1.70E+07 Upper limit set for 1272 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 74 5.8% 3.00-3.99 A: 227 17.8% 4.00-4.99 A: 491 38.6% 5.00-5.99 A: 480 37.7% 6.00- A: 0 0.0% All: 1272 100.0% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1982 chemical shifts. - calibration: read peaks c13ar format= append Peak list "c13ar.peaks" read, 292 peaks, 239 assignments. - calibration: peaks select "** list=3" 292 of 5047 peaks, 292 of 5047 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 292 peaks set. - calibration: peaks simplecal constant=2.5E7 Calibration constant for peak list 3: 2.50E+07 Upper limit set for 292 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 19 6.5% 3.00-3.99 A: 47 16.1% 4.00-4.99 A: 160 54.8% 5.00-5.99 A: 66 22.6% 6.00- A: 0 0.0% All: 292 100.0% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1982 chemical shifts. - calibration: read peaks fc12no format= append Peak list "fc12no.peaks" read, 233 peaks, 144 assignments. - calibration: peaks select "** list=4" 233 of 5280 peaks, 233 of 5280 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 233 peaks set. - calibration: peaks simplecal constant=1.0E7 Calibration constant for peak list 4: 1.00E+07 Upper limit set for 233 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 3 1.3% 3.00-3.99 A: 55 23.6% 4.00-4.99 A: 159 68.2% 5.00-5.99 A: 16 6.9% 6.00- A: 0 0.0% All: 233 100.0% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1982 chemical shifts. - calibration: read peaks c13nob format= append Peak list "c13nob.peaks" read, 3483 peaks, 3185 assignments. - calibration: peaks select "** list=5" 3483 of 8763 peaks, 3483 of 8763 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 3483 peaks set. - calibration: peaks simplecal constant=3.5E7 Calibration constant for peak list 5: 3.50E+07 Upper limit set for 3483 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 297 8.5% 3.00-3.99 A: 679 19.5% 4.00-4.99 A: 1372 39.4% 5.00-5.99 A: 1135 32.6% 6.00- A: 0 0.0% All: 3483 100.0% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1982 chemical shifts. - calibration: read peaks n15nob format= append Peak list "n15nob.peaks" read, 1272 peaks, 1108 assignments. - calibration: peaks select "** list=6" 1272 of 10035 peaks, 1272 of 10035 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1272 peaks set. - calibration: peaks simplecal constant=1.7E7 Calibration constant for peak list 6: 1.70E+07 Upper limit set for 1272 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 74 5.8% 3.00-3.99 A: 227 17.8% 4.00-4.99 A: 491 38.6% 5.00-5.99 A: 480 37.7% 6.00- A: 0 0.0% All: 1272 100.0% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1982 chemical shifts. - calibration: read peaks c13arb format= append Peak list "c13arb.peaks" read, 292 peaks, 239 assignments. - calibration: peaks select "** list=7" 292 of 10327 peaks, 292 of 10327 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 292 peaks set. - calibration: peaks simplecal constant=2.5E7 Calibration constant for peak list 7: 2.50E+07 Upper limit set for 292 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 19 6.5% 3.00-3.99 A: 47 16.1% 4.00-4.99 A: 160 54.8% 5.00-5.99 A: 66 22.6% 6.00- A: 0 0.0% All: 292 100.0% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1982 chemical shifts. - calibration: read peaks fc12nob format= append Peak list "fc12nob.peaks" read, 233 peaks, 144 assignments. - calibration: peaks select "** list=8" 233 of 10560 peaks, 233 of 10560 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 233 peaks set. - calibration: peaks simplecal constant=1.0E7 Calibration constant for peak list 8: 1.00E+07 Upper limit set for 233 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 3 1.3% 3.00-3.99 A: 55 23.6% 4.00-4.99 A: 159 68.2% 5.00-5.99 A: 16 6.9% 6.00- A: 0 0.0% All: 233 100.0% - calibration: peaks select ** 10560 of 10560 peaks, 10560 of 10560 assignments selected. - znf42: peaks calibrate ** simple 8364 upper limits added, 4/1400 at lower/upper bound, average 4.58 A. - znf42: write upl znf42-in.upl Distance constraint file "znf42-in.upl" written, 8364 upper limits, 8364 assignments. - znf42: distance modify Number of modified constraints: 4075 - znf42: write upl znf42.upl Distance constraint file "znf42.upl" written, 4075 upper limits, 4075 assignments. - znf42: ./init - init: read lib /user/cyana-2.1/lib/cyana.lib Library file "/user/cyana-2.1/lib/cyana.lib" read, 37 residue types. - init: read seq znf42.seq Sequence file "znf42.seq" read, 219 residues. - znf42: read upl znf42.upl Distance constraint file "znf42.upl" read, 4075 upper limits, 4075 assignments. - znf42: read aco znf42.aco Angle constraint file "znf42.aco" read, 264 constraints for 264 angles. - znf42: calc_all structures=100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35671). Structure annealed in 30 s, f = 159.439. Structure annealed in 30 s, f = 17.8101. Structure annealed in 30 s, f = 18.3966. Structure annealed in 30 s, f = 15.4689. Structure annealed in 30 s, f = 16.3803. Structure annealed in 34 s, f = 756.339. Structure annealed in 30 s, f = 18.3803. Structure annealed in 30 s, f = 17.9705. Structure annealed in 30 s, f = 20.9999. Structure annealed in 30 s, f = 22.4838. Structure annealed in 30 s, f = 20.2745. Structure annealed in 30 s, f = 15.0432. Structure annealed in 31 s, f = 14.7841. Structure annealed in 30 s, f = 15.8682. Structure annealed in 31 s, f = 34.3608. Structure annealed in 30 s, f = 19.5190. Structure annealed in 30 s, f = 22.9994. Structure annealed in 33 s, f = 367.262. Structure annealed in 30 s, f = 15.7885. Structure annealed in 30 s, f = 16.4235. Structure annealed in 30 s, f = 18.3343. Structure annealed in 30 s, f = 14.2568. Structure annealed in 30 s, f = 15.3473. Structure annealed in 30 s, f = 25.8990. Structure annealed in 30 s, f = 21.5067. Structure annealed in 30 s, f = 19.0275. Structure annealed in 30 s, f = 18.8844. Structure annealed in 30 s, f = 19.9202. Structure annealed in 30 s, f = 18.1719. Structure annealed in 30 s, f = 21.9415. Structure annealed in 30 s, f = 15.3196. Structure annealed in 30 s, f = 17.7244. Structure annealed in 30 s, f = 19.4686. Structure annealed in 30 s, f = 47.0490. Structure annealed in 30 s, f = 18.0851. Structure annealed in 30 s, f = 17.6658. Structure annealed in 30 s, f = 15.1993. Structure annealed in 30 s, f = 56.6365. Structure annealed in 30 s, f = 156.605. Structure annealed in 30 s, f = 18.1024. Structure annealed in 30 s, f = 22.9886. Structure annealed in 30 s, f = 24.4059. Structure annealed in 30 s, f = 25.8200. Structure annealed in 30 s, f = 14.6085. Structure annealed in 30 s, f = 41.1497. Structure annealed in 30 s, f = 18.5422. Structure annealed in 30 s, f = 14.3330. Structure annealed in 30 s, f = 17.0099. Structure annealed in 30 s, f = 22.5250. Structure annealed in 30 s, f = 18.4635. Structure annealed in 30 s, f = 18.7833. Structure annealed in 30 s, f = 18.6913. Structure annealed in 30 s, f = 17.7433. Structure annealed in 30 s, f = 16.9937. Structure annealed in 30 s, f = 20.2576. Structure annealed in 30 s, f = 16.1380. Structure annealed in 30 s, f = 18.8118. Structure annealed in 30 s, f = 17.2921. Structure annealed in 30 s, f = 40.2868. Structure annealed in 30 s, f = 17.8391. Structure annealed in 30 s, f = 14.8251. Structure annealed in 30 s, f = 15.7846. Structure annealed in 30 s, f = 17.4156. Structure annealed in 30 s, f = 17.0161. Structure annealed in 30 s, f = 17.3560. Structure annealed in 29 s, f = 16.6921. Structure annealed in 30 s, f = 116.393. Structure annealed in 30 s, f = 16.4894. Structure annealed in 30 s, f = 23.0612. Structure annealed in 30 s, f = 18.0541. Structure annealed in 30 s, f = 16.0847. Structure annealed in 31 s, f = 18.0704. Structure annealed in 30 s, f = 16.1271. Structure annealed in 30 s, f = 15.4612. Structure annealed in 30 s, f = 16.8732. Structure annealed in 30 s, f = 15.0033. Structure annealed in 29 s, f = 15.9140. Structure annealed in 30 s, f = 16.7541. Structure annealed in 30 s, f = 18.8010. Structure annealed in 30 s, f = 15.8868. Structure annealed in 30 s, f = 17.8477. Structure annealed in 29 s, f = 17.6059. Structure annealed in 30 s, f = 15.9492. Structure annealed in 30 s, f = 21.6829. Structure annealed in 31 s, f = 27.2311. Structure annealed in 31 s, f = 18.4470. Structure annealed in 30 s, f = 23.3435. Structure annealed in 29 s, f = 14.4074. Structure annealed in 30 s, f = 17.2309. Structure annealed in 30 s, f = 16.3011. Structure annealed in 30 s, f = 17.6570. Structure annealed in 30 s, f = 19.3253. Structure annealed in 30 s, f = 20.2619. Structure annealed in 30 s, f = 16.9853. Structure annealed in 30 s, f = 16.5794. Structure annealed in 30 s, f = 16.3728. Structure annealed in 30 s, f = 19.4420. Structure annealed in 30 s, f = 15.9372. Structure annealed in 30 s, f = 17.7117. Structure annealed in 30 s, f = 14.8017. 100 structures finished in 129 s (1 s/structure). - znf42: overview znf42.ovw structures=20 pdb Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 14.26 49 0.0255 0.82 7 21.8 0.31 8 1.5416 10.22 2 14.33 48 0.0253 0.79 7 22.7 0.34 7 1.5407 10.32 3 14.41 47 0.0256 0.80 5 22.8 0.33 9 1.5429 10.04 4 14.61 45 0.0256 0.83 9 22.8 0.33 8 1.5120 10.06 5 14.78 49 0.0267 0.83 8 20.7 0.31 7 1.3747 9.44 6 14.80 45 0.0256 0.76 10 22.7 0.32 7 1.5285 10.08 7 14.83 46 0.0259 0.86 9 22.0 0.32 7 1.5134 10.19 8 15.00 46 0.0264 0.86 11 22.4 0.33 6 1.3338 8.94 9 15.04 49 0.0260 0.85 10 23.7 0.28 8 1.5499 10.27 10 15.20 56 0.0262 0.84 7 23.3 0.29 7 1.5386 9.62 11 15.32 49 0.0259 0.81 9 23.9 0.34 7 1.5693 10.08 12 15.35 47 0.0261 0.83 11 22.6 0.34 8 1.5798 10.53 13 15.46 52 0.0272 1.07 8 22.5 0.33 5 1.3274 9.09 14 15.47 50 0.0264 0.84 8 24.5 0.31 8 1.5856 9.17 15 15.78 45 0.0264 0.86 9 22.9 0.39 10 1.5867 10.67 16 15.79 49 0.0270 0.99 10 23.4 0.31 6 1.3806 10.35 17 15.87 47 0.0266 0.85 11 23.6 0.31 8 1.6064 11.06 18 15.89 47 0.0260 0.82 14 24.3 0.33 7 1.6710 10.88 19 15.91 50 0.0264 0.77 10 25.4 0.29 7 1.4950 9.82 20 15.94 49 0.0264 1.00 16 23.3 0.31 6 1.6512 11.93 Ave 15.20 48 0.0262 0.85 9 23.1 0.32 7 1.5214 10.14 +/- 0.55 3 0.0005 0.08 2 1.0 0.02 1 0.0943 0.69 Min 14.26 45 0.0253 0.76 5 20.7 0.28 5 1.3274 8.94 Max 15.94 56 0.0272 1.07 16 25.4 0.39 10 1.6710 11.93 Cut 0.20 0.20 5.00 Overview file "znf42.ovw" written. PDB coordinate file "znf42.pdb" written, 20 conformers. - znf42: ramaplot znf42.rama nobackground label Struct fav add gen dis ------ --- --- --- --- 1 132 17 2 1 (ARG 423) 2 131 19 2 0 3 131 19 2 0 forrtl: Stale NFS file handle forrtl: severe (38): error during write, unit 41, file /user/francis/znf42/8cyana/118/znf42.grf Image PC Routine Line Source cyanaexe.intel-la 40000000004FC670 Unknown Unknown Unknown cyanaexe.intel-la 40000000004F8A50 Unknown Unknown Unknown cyanaexe.intel-la 40000000004A0250 Unknown Unknown Unknown cyanaexe.intel-la 40000000004207C0 Unknown Unknown Unknown cyanaexe.intel-la 400000000041FB70 Unknown Unknown Unknown cyanaexe.intel-la 4000000000473F90 Unknown Unknown Unknown cyanaexe.intel-la 4000000000470770 Unknown Unknown Unknown cyanaexe.intel-la 40000000002C5A30 Unknown Unknown Unknown cyanaexe.intel-la 40000000002C51E0 Unknown Unknown Unknown cyanaexe.intel-la 40000000002B08B0 Unknown Unknown Unknown cyanaexe.intel-la 4000000000295780 Unknown Unknown Unknown cyanaexe.intel-la 4000000000007370 Unknown Unknown Unknown cyanaexe.intel-la 4000000000006A90 Unknown Unknown Unknown libc.so.6.1 2000000000456970 Unknown Unknown Unknown cyanaexe.intel-la 40000000000068C0 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 41, file "Unknown" Image PC Routine Line Source cyanaexe.intel-la 40000000004FC670 Unknown Unknown Unknown cyanaexe.intel-la 40000000004F8A50 Unknown Unknown Unknown cyanaexe.intel-la 40000000004A0250 Unknown Unknown Unknown cyanaexe.intel-la 40000000004207C0 Unknown Unknown Unknown cyanaexe.intel-la 4000000000423180 Unknown Unknown Unknown cyanaexe.intel-la 4000000000420620 Unknown Unknown Unknown cyanaexe.intel-la 400000000041FB70 Unknown Unknown Unknown cyanaexe.intel-la 4000000000473F90 Unknown Unknown Unknown cyanaexe.intel-la 4000000000470770 Unknown Unknown Unknown cyanaexe.intel-la 40000000002C5A30 Unknown Unknown Unknown cyanaexe.intel-la 40000000002C51E0 Unknown Unknown Unknown cyanaexe.intel-la 40000000002B08B0 Unknown Unknown Unknown cyanaexe.intel-la 4000000000295780 Unknown Unknown Unknown cyanaexe.intel-la 4000000000007370 Unknown Unknown Unknown cyanaexe.intel-la 4000000000006A90 Unknown Unknown Unknown libc.so.6.1 2000000000456970 Unknown Unknown Unknown cyanaexe.intel-la 40000000000068C0 Unknown Unknown Unknown getRegFromUnwindContext: Can't get Gr0 from UnwindContext, using 0 getRegFromUnwindContext: Can't get Gr0 from UnwindContext, using 0 MPI_Recv: process in local group is dead (rank 1, comm 3) MPI_Recv: process in local group is dead (rank 2, comm 3) MPI_Recv: process in local group is dead (rank 4, comm 3) MPI_Recv: process in local group is dead (rank 8, comm 3) Rank (4, MPI_COMM_WORLD): Call stack within LAM: Rank (4, MPI_COMM_WORLD): - MPI_Recv() Rank (4, MPI_COMM_WORLD): - MPI_Bcast() Rank (4, MPI_COMM_WORLD): - MPI_Bcast() Rank (4, MPI_COMM_WORLD): - main() Rank (2, MPI_COMM_WORLD): Call stack within LAM: Rank (2, MPI_COMM_WORLD): - MPI_Recv() Rank (2, MPI_COMM_WORLD): - MPI_Bcast() Rank (2, MPI_COMM_WORLD): - MPI_Bcast() Rank (2, MPI_COMM_WORLD): - main() ----------------------------------------------------------------------------- One of the processes started by mpirun has exited with a nonzero exit code. This typically indicates that the process finished in error. If your process did not finish in error, be sure to include a "return 0" or "exit(0)" in your C code before exiting the application. PID 26092 failed on node n0 (192.168.96.101) with exit status 28. ----------------------------------------------------------------------------- MPI_Recv: process in local group is dead (rank 3, comm 3) Rank (6, MPI_COMM_WORLD): Call stack within LAM: Rank (6, MPI_COMM_WORLD): - MPI_Recv() Rank (6, MPI_COMM_WORLD): - MPI_Bcast() Rank (6, MPI_COMM_WORLD): - MPI_Bcast() Rank (6, MPI_COMM_WORLD): - main() Rank (8, MPI_COMM_WORLD): Call stack within LAM: Rank (8, MPI_COMM_WORLD): - MPI_Recv() Rank (8, MPI_COMM_WORLD): - MPI_Bcast() Rank (8, MPI_COMM_WORLD): - MPI_Bcast() Rank (8, MPI_COMM_WORLD): - main() MPI_Recv: process in local group is dead (rank 6, comm 3) Rank (12, MPI_COMM_WORLD): Call stack within LAM: Rank (12, MPI_COMM_WORLD): - MPI_Recv() Rank (12, MPI_COMM_WORLD): - MPI_Bcast() Rank (12, MPI_COMM_WORLD): - MPI_Bcast() Rank (12, MPI_COMM_WORLD): - main() Rank (16, MPI_COMM_WORLD): Call stack within LAM: Rank (16, MPI_COMM_WORLD): - MPI_Recv() Rank (16, MPI_COMM_WORLD): - MPI_Bcast() Rank (16, MPI_COMM_WORLD): - MPI_Bcast() Rank (16, MPI_COMM_WORLD): - main() LAM 7.2b1svn10112005/MPI 2 C++/ROMIO - Indiana University 06-Dec-2005 18:58:18