Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 21-Dec-2005 14:16:25 n-1<22817> ssi:boot:base:linear: booting n0 (wolf01) n-1<22817> ssi:boot:base:linear: booting n1 (wolf02) n-1<22817> ssi:boot:base:linear: booting n2 (wolf03) n-1<22817> ssi:boot:base:linear: booting n3 (wolf04) n-1<22817> ssi:boot:base:linear: booting n4 (wolf05) n-1<22817> ssi:boot:base:linear: booting n5 (wolf06) n-1<22817> ssi:boot:base:linear: booting n6 (wolf07) n-1<22817> ssi:boot:base:linear: booting n7 (wolf08) n-1<22817> ssi:boot:base:linear: booting n8 (wolf09) n-1<22817> ssi:boot:base:linear: booting n9 (wolf10) n-1<22817> ssi:boot:base:linear: booting n10 (wolf11) n-1<22817> ssi:boot:base:linear: booting n11 (wolf12) n-1<22817> ssi:boot:base:linear: booting n12 (wolf13) n-1<22817> 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. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. cyana> cyana> cyana> - znf42: finalstereo 125 stereospecific assignments defined. - 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, 1984 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, 1984 chemical shifts. - peakcheck: read peaks c13no format= Peak list "c13no.peaks" read, 3489 peaks, 3181 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 3181 0.000 0.002 0.030 0.009 0 0.030 2 3485 0.000 0.000 0.026 0.002 0 0.030 3 3485 0.000 -0.001 0.297 0.025 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, 1984 chemical shifts. - peakcheck: read peaks n15no format= Peak list "n15no.peaks" read, 1274 peaks, 1100 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1100 0.002 0.002 0.030 0.011 0 0.030 2 1272 0.000 0.000 0.011 0.001 0 0.030 3 1272 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, 1984 chemical shifts. - peakcheck: read peaks c13ar format= Peak list "c13ar.peaks" read, 292 peaks, 237 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 237 0.005 0.006 0.030 0.012 0 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 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : fc12no Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1984 chemical shifts. - peakcheck: read peaks fc12no format= Peak list "fc12no.peaks" read, 233 peaks, 141 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 141 -0.005 -0.002 0.029 0.016 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, 1984 chemical shifts. - peakcheck: read peaks c13nob format= Peak list "c13nob.peaks" read, 3489 peaks, 3181 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3181 0.000 0.002 0.030 0.009 0 0.030 2 3485 0.000 0.000 0.026 0.002 0 0.030 3 3485 0.000 -0.001 0.297 0.025 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 : n15nob Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1984 chemical shifts. - peakcheck: read peaks n15nob format= Peak list "n15nob.peaks" read, 1274 peaks, 1100 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1100 0.002 0.002 0.030 0.011 0 0.030 2 1272 0.000 0.000 0.011 0.001 0 0.030 3 1272 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 : c13arb Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1984 chemical shifts. - peakcheck: read peaks c13arb format= Peak list "c13arb.peaks" read, 292 peaks, 237 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 237 0.005 0.006 0.030 0.012 0 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 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : fc12nob Proton list: znf42 - peakcheck: read prot znf42 unknown=skip Chemical shift list "znf42.prot" read, 1984 chemical shifts. - peakcheck: read peaks fc12nob format= Peak list "fc12nob.peaks" read, 233 peaks, 141 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 141 -0.005 -0.002 0.029 0.016 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, 1984 chemical shifts. - calibration: read peaks c13no format= Peak list "c13no.peaks" read, 3489 peaks, 3181 assignments. - calibration: peaks select "** list=1" 3489 of 3489 peaks, 3489 of 3489 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 3489 peaks set. - calibration: peaks simplecal constant=3.5E7 Calibration constant for peak list 1: 3.50E+07 Upper limit set for 3489 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 298 8.5% 3.00-3.99 A: 680 19.5% 4.00-4.99 A: 1373 39.4% 5.00-5.99 A: 1138 32.6% 6.00- A: 0 0.0% All: 3489 100.0% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1984 chemical shifts. - calibration: read peaks n15no format= append Peak list "n15no.peaks" read, 1274 peaks, 1100 assignments. - calibration: peaks select "** list=2" 1274 of 4763 peaks, 1274 of 4763 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1274 peaks set. - calibration: peaks simplecal constant=1.7E7 Calibration constant for peak list 2: 1.70E+07 Upper limit set for 1274 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: 493 38.7% 5.00-5.99 A: 480 37.7% 6.00- A: 0 0.0% All: 1274 100.0% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1984 chemical shifts. - calibration: read peaks c13ar format= append Peak list "c13ar.peaks" read, 292 peaks, 237 assignments. - calibration: peaks select "** list=3" 292 of 5055 peaks, 292 of 5055 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, 1984 chemical shifts. - calibration: read peaks fc12no format= append Peak list "fc12no.peaks" read, 233 peaks, 141 assignments. - calibration: peaks select "** list=4" 233 of 5288 peaks, 233 of 5288 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, 1984 chemical shifts. - calibration: read peaks c13nob format= append Peak list "c13nob.peaks" read, 3489 peaks, 3181 assignments. - calibration: peaks select "** list=5" 3489 of 8777 peaks, 3489 of 8777 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 3489 peaks set. - calibration: peaks simplecal constant=3.5E7 Calibration constant for peak list 5: 3.50E+07 Upper limit set for 3489 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 298 8.5% 3.00-3.99 A: 680 19.5% 4.00-4.99 A: 1373 39.4% 5.00-5.99 A: 1138 32.6% 6.00- A: 0 0.0% All: 3489 100.0% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1984 chemical shifts. - calibration: read peaks n15nob format= append Peak list "n15nob.peaks" read, 1274 peaks, 1100 assignments. - calibration: peaks select "** list=6" 1274 of 10051 peaks, 1274 of 10051 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1274 peaks set. - calibration: peaks simplecal constant=1.7E7 Calibration constant for peak list 6: 1.70E+07 Upper limit set for 1274 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: 493 38.7% 5.00-5.99 A: 480 37.7% 6.00- A: 0 0.0% All: 1274 100.0% - calibration: read prot znf42 unknown=warn append Chemical shift list "znf42.prot" read, 1984 chemical shifts. - calibration: read peaks c13arb format= append Peak list "c13arb.peaks" read, 292 peaks, 237 assignments. - calibration: peaks select "** list=7" 292 of 10343 peaks, 292 of 10343 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, 1984 chemical shifts. - calibration: read peaks fc12nob format= append Peak list "fc12nob.peaks" read, 233 peaks, 141 assignments. - calibration: peaks select "** list=8" 233 of 10576 peaks, 233 of 10576 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 ** 10576 of 10576 peaks, 10576 of 10576 assignments selected. - znf42: peaks calibrate ** simple 8328 upper limits added, 4/1380 at lower/upper bound, average 4.58 A. - znf42: write upl znf42-in.upl Distance constraint file "znf42-in.upl" written, 8328 upper limits, 8328 assignments. - znf42: distance modify Number of modified constraints: 4061 - znf42: write upl znf42.upl Distance constraint file "znf42.upl" written, 4061 upper limits, 4061 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. - init: molecules define 35..128 335..428 Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 - init: molecule identity 403 identity constraints created. - init: molecule symdist "CA 35..128" "CA 335..428" 8836 symmetry constraints created. - znf42: read upl znf42.upl Distance constraint file "znf42.upl" read, 4061 upper limits, 4061 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 42 s, f = 6.10558. Structure annealed in 42 s, f = 7.50415. Structure annealed in 43 s, f = 158.858. Structure annealed in 42 s, f = 4.16412. Structure annealed in 43 s, f = 7.57894. Structure annealed in 43 s, f = 32.8309. Structure annealed in 42 s, f = 13.0517. Structure annealed in 43 s, f = 5.45376. Structure annealed in 43 s, f = 5.76021. Structure annealed in 43 s, f = 6.93290. Structure annealed in 42 s, f = 5.93040. Structure annealed in 43 s, f = 160.019. Structure annealed in 42 s, f = 6.30065. Structure annealed in 43 s, f = 7.54867. Structure annealed in 43 s, f = 7.81036. Structure annealed in 43 s, f = 6.75112. Structure annealed in 43 s, f = 6.54934. Structure annealed in 43 s, f = 5.48438. Structure annealed in 43 s, f = 6.67122. Structure annealed in 43 s, f = 7.29645. Structure annealed in 43 s, f = 5.14489. Structure annealed in 43 s, f = 6.12036. Structure annealed in 43 s, f = 6.67880. Structure annealed in 43 s, f = 6.03167. Structure annealed in 43 s, f = 6.81055. Structure annealed in 42 s, f = 6.20069. Structure annealed in 43 s, f = 156.719. Structure annealed in 42 s, f = 5.37256. Structure annealed in 43 s, f = 7.36191. Structure annealed in 43 s, f = 7.79937. Structure annealed in 42 s, f = 6.99970. Structure annealed in 43 s, f = 6.93500. Structure annealed in 43 s, f = 7.19015. Structure annealed in 43 s, f = 6.15300. Structure annealed in 42 s, f = 4.42586. Structure annealed in 43 s, f = 5.29630. Structure annealed in 43 s, f = 159.300. Structure annealed in 43 s, f = 6.25112. Structure annealed in 43 s, f = 6.32115. Structure annealed in 43 s, f = 5.19114. Structure annealed in 42 s, f = 5.94264. Structure annealed in 42 s, f = 5.30255. Structure annealed in 43 s, f = 155.766. Structure annealed in 43 s, f = 6.76697. Structure annealed in 43 s, f = 5.95282. Structure annealed in 43 s, f = 5.52486. Structure annealed in 43 s, f = 7.18071. Structure annealed in 43 s, f = 155.937. Structure annealed in 43 s, f = 4.06191. Structure annealed in 43 s, f = 6.97171. Structure annealed in 42 s, f = 154.186. Structure annealed in 42 s, f = 7.92499. Structure annealed in 43 s, f = 5.69086. Structure annealed in 42 s, f = 5.67342. Structure annealed in 42 s, f = 5.23057. Structure annealed in 43 s, f = 4.87026. Structure annealed in 43 s, f = 5.12839. Structure annealed in 43 s, f = 6.72275. Structure annealed in 43 s, f = 6.39220. Structure annealed in 44 s, f = 8.25584. Structure annealed in 43 s, f = 7.44025. Structure annealed in 42 s, f = 6.21963. Structure annealed in 44 s, f = 6.96394. Structure annealed in 43 s, f = 6.47910. Structure annealed in 43 s, f = 5.79769. Structure annealed in 43 s, f = 6.24994. Structure annealed in 43 s, f = 5.05006. Structure annealed in 43 s, f = 6.64020. Structure annealed in 43 s, f = 10.6101. Structure annealed in 43 s, f = 6.04336. Structure annealed in 42 s, f = 5.01844. Structure annealed in 43 s, f = 4.71984. Structure annealed in 43 s, f = 5.58825. Structure annealed in 43 s, f = 5.95297. Structure annealed in 43 s, f = 6.55351. Structure annealed in 42 s, f = 156.399. Structure annealed in 42 s, f = 6.41505. Structure annealed in 42 s, f = 5.64420. Structure annealed in 43 s, f = 7.14773. Structure annealed in 42 s, f = 4.70047. Structure annealed in 43 s, f = 6.03016. Structure annealed in 42 s, f = 6.28539. Structure annealed in 43 s, f = 6.24650. Structure annealed in 43 s, f = 5.87089. Structure annealed in 43 s, f = 6.87245. Structure annealed in 43 s, f = 133.382. Structure annealed in 43 s, f = 6.40468. Structure annealed in 42 s, f = 6.19832. Structure annealed in 43 s, f = 5.36552. Structure annealed in 43 s, f = 5.25830. Structure annealed in 42 s, f = 6.78726. Structure annealed in 43 s, f = 6.41592. Structure annealed in 43 s, f = 6.69270. Structure annealed in 43 s, f = 6.44760. Structure annealed in 43 s, f = 5.68575. Structure annealed in 43 s, f = 5.96629. Structure annealed in 42 s, f = 6.42991. Structure annealed in 43 s, f = 5.79756. Structure annealed in 43 s, f = 6.78520. Structure annealed in 42 s, f = 5.56657. 100 structures finished in 177 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 4.06 3 0.0114 0.21 2 15.4 0.23 0 0.6300 3.32 2 4.16 6 0.0111 0.22 5 14.5 0.22 0 0.6093 3.94 3 4.43 9 0.0122 0.30 2 14.1 0.24 0 0.5068 2.45 4 4.70 7 0.0128 0.34 3 15.1 0.20 0 0.4135 2.06 5 4.72 3 0.0119 0.21 0 15.9 0.17 0 0.4720 2.17 6 4.87 7 0.0117 0.32 5 14.2 0.24 0 0.6353 3.59 7 5.02 4 0.0114 0.26 4 14.8 0.24 0 0.6192 3.77 8 5.05 7 0.0113 0.25 6 16.8 0.24 0 0.7907 3.91 9 5.13 4 0.0116 0.29 5 14.1 0.23 0 0.5417 3.33 10 5.14 2 0.0103 0.21 1 12.2 0.23 0 0.6049 2.89 11 5.19 4 0.0123 0.29 4 15.7 0.23 0 0.6686 4.08 12 5.23 5 0.0114 0.30 4 15.2 0.24 0 0.6821 3.60 13 5.26 6 0.0120 0.22 6 17.4 0.27 0 0.7587 4.17 14 5.30 7 0.0129 0.29 1 16.2 0.22 0 0.4508 2.00 15 5.30 2 0.0119 0.27 7 16.1 0.29 0 0.6306 3.61 16 5.37 5 0.0119 0.27 4 14.8 0.23 0 0.6774 3.96 17 5.37 11 0.0129 0.29 4 15.7 0.24 0 0.5651 2.30 18 5.45 6 0.0122 0.26 4 16.2 0.25 0 0.6632 4.06 19 5.48 5 0.0116 0.29 4 14.4 0.24 0 0.6606 4.20 20 5.52 1 0.0116 0.22 5 15.3 0.24 0 0.5977 3.51 Ave 5.04 5 0.0118 0.26 4 15.2 0.23 0 0.6089 3.35 +/- 0.41 2 0.0006 0.04 2 1.1 0.02 0 0.0936 0.74 Min 4.06 1 0.0103 0.21 0 12.2 0.17 0 0.4135 2.00 Max 5.52 11 0.0129 0.34 7 17.4 0.29 0 0.7907 4.20 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 ------ --- --- --- --- 1 138 14 0 0 2 142 10 0 0 3 139 13 0 0 4 138 14 0 0 5 138 14 0 0 6 138 14 0 0 7 140 12 0 0 8 136 14 2 0 9 138 14 0 0 10 139 13 0 0 11 138 12 0 2 (GLU 125, GLU 425) 12 138 12 2 0 13 142 10 0 0 forrtl: Stale NFS file handle forrtl: severe (38): error during write, unit 41, file /user/francis/znf42/8cyana/150d-stereo-dup/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 (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() 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() ----------------------------------------------------------------------------- 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 22899 failed on node n0 (192.168.96.101) with exit status 28. ----------------------------------------------------------------------------- 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() 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 21-Dec-2005 14:19:58