Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 06-Dec-2005 23:08:09 n-1<28219> ssi:boot:base:linear: booting n0 (wolf01) n-1<28219> ssi:boot:base:linear: booting n1 (wolf02) n-1<28219> ssi:boot:base:linear: booting n2 (wolf03) n-1<28219> ssi:boot:base:linear: booting n3 (wolf04) n-1<28219> ssi:boot:base:linear: booting n4 (wolf05) n-1<28219> ssi:boot:base:linear: booting n5 (wolf06) n-1<28219> ssi:boot:base:linear: booting n6 (wolf07) n-1<28219> ssi:boot:base:linear: booting n7 (wolf08) n-1<28219> ssi:boot:base:linear: booting n8 (wolf09) n-1<28219> ssi:boot:base:linear: booting n9 (wolf10) n-1<28219> ssi:boot:base:linear: booting n10 (wolf11) n-1<28219> ssi:boot:base:linear: booting n11 (wolf12) n-1<28219> ssi:boot:base:linear: booting n12 (wolf13) n-1<28219> 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, 3182 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 3182 0.000 0.002 0.032 0.009 1 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 HB3 LEU 89 1.333 1.333 0.032 19 1 shift with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 3779 1 0.032 HB3 LEU 89 1 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, 1271 peaks, 1106 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1106 0.002 0.002 0.030 0.011 0 0.030 2 1269 0.000 0.000 0.011 0.001 0 0.030 3 1269 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, 238 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 238 0.005 0.005 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, 1982 chemical shifts. - peakcheck: read peaks fc12no format= Peak list "fc12no.peaks" read, 233 peaks, 143 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 143 -0.005 -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, 3182 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3182 0.000 0.002 0.032 0.009 1 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 HB3 LEU 389 1.333 1.333 0.032 19 1 shift with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 13779 1 0.032 HB3 LEU 389 1 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, 1271 peaks, 1106 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1106 0.002 0.002 0.030 0.011 0 0.030 2 1269 0.000 0.000 0.011 0.001 0 0.030 3 1269 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, 1982 chemical shifts. - peakcheck: read peaks c13arb format= Peak list "c13arb.peaks" read, 292 peaks, 238 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 238 0.005 0.005 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, 1982 chemical shifts. - peakcheck: read peaks fc12nob format= Peak list "fc12nob.peaks" read, 233 peaks, 143 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 143 -0.005 -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, 3182 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, 1271 peaks, 1106 assignments. - calibration: peaks select "** list=2" 1271 of 4754 peaks, 1271 of 4754 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1271 peaks set. - calibration: peaks simplecal constant=1.7E7 Calibration constant for peak list 2: 1.70E+07 Upper limit set for 1271 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 74 5.8% 3.00-3.99 A: 227 17.9% 4.00-4.99 A: 491 38.6% 5.00-5.99 A: 479 37.7% 6.00- A: 0 0.0% All: 1271 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, 238 assignments. - calibration: peaks select "** list=3" 292 of 5046 peaks, 292 of 5046 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, 143 assignments. - calibration: peaks select "** list=4" 233 of 5279 peaks, 233 of 5279 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, 3182 assignments. - calibration: peaks select "** list=5" 3483 of 8762 peaks, 3483 of 8762 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, 1271 peaks, 1106 assignments. - calibration: peaks select "** list=6" 1271 of 10033 peaks, 1271 of 10033 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1271 peaks set. - calibration: peaks simplecal constant=1.7E7 Calibration constant for peak list 6: 1.70E+07 Upper limit set for 1271 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 74 5.8% 3.00-3.99 A: 227 17.9% 4.00-4.99 A: 491 38.6% 5.00-5.99 A: 479 37.7% 6.00- A: 0 0.0% All: 1271 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, 238 assignments. - calibration: peaks select "** list=7" 292 of 10325 peaks, 292 of 10325 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, 143 assignments. - calibration: peaks select "** list=8" 233 of 10558 peaks, 233 of 10558 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 ** 10558 of 10558 peaks, 10558 of 10558 assignments selected. - znf42: peaks calibrate ** simple 8350 upper limits added, 4/1394 at lower/upper bound, average 4.58 A. - znf42: write upl znf42-in.upl Distance constraint file "znf42-in.upl" written, 8350 upper limits, 8350 assignments. - znf42: distance modify Number of modified constraints: 4039 - znf42: write upl znf42.upl Distance constraint file "znf42.upl" written, 4039 upper limits, 4039 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, 4039 upper limits, 4039 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 29 s, f = 6.76041. Structure annealed in 30 s, f = 3.17167. Structure annealed in 29 s, f = 3.45595. Structure annealed in 29 s, f = 5.52270. Structure annealed in 29 s, f = 2.99819. Structure annealed in 30 s, f = 4.44841. Structure annealed in 30 s, f = 4.35935. Structure annealed in 29 s, f = 11.5517. Structure annealed in 30 s, f = 3.72450. Structure annealed in 30 s, f = 3.76111. Structure annealed in 30 s, f = 4.12176. Structure annealed in 29 s, f = 4.04130. Structure annealed in 30 s, f = 2.74197. Structure annealed in 29 s, f = 3.81440. Structure annealed in 29 s, f = 3.32147. Structure annealed in 30 s, f = 8.26276. Structure annealed in 30 s, f = 2.87975. Structure annealed in 29 s, f = 4.04620. Structure annealed in 29 s, f = 4.83624. Structure annealed in 30 s, f = 3.21001. Structure annealed in 29 s, f = 5.70731. Structure annealed in 30 s, f = 3.27828. Structure annealed in 29 s, f = 3.93038. Structure annealed in 29 s, f = 3.36833. Structure annealed in 29 s, f = 5.65691. Structure annealed in 29 s, f = 3.07550. Structure annealed in 30 s, f = 3.75524. Structure annealed in 29 s, f = 3.57360. Structure annealed in 29 s, f = 3.48609. Structure annealed in 29 s, f = 6.33857. Structure annealed in 29 s, f = 4.26744. Structure annealed in 29 s, f = 4.45413. Structure annealed in 29 s, f = 4.68873. Structure annealed in 30 s, f = 4.35203. Structure annealed in 29 s, f = 3.54725. Structure annealed in 29 s, f = 3.97834. Structure annealed in 29 s, f = 4.21044. Structure annealed in 29 s, f = 3.52358. Structure annealed in 29 s, f = 4.36166. Structure annealed in 29 s, f = 4.47528. Structure annealed in 30 s, f = 3.51861. Structure annealed in 29 s, f = 4.06205. Structure annealed in 30 s, f = 3.57432. Structure annealed in 30 s, f = 4.47947. Structure annealed in 29 s, f = 5.70835. Structure annealed in 29 s, f = 4.37366. Structure annealed in 30 s, f = 4.83477. Structure annealed in 30 s, f = 5.19313. Structure annealed in 30 s, f = 7.38335. Structure annealed in 30 s, f = 9.54512. Structure annealed in 29 s, f = 3.87073. Structure annealed in 30 s, f = 22.3406. Structure annealed in 29 s, f = 2.96974. Structure annealed in 29 s, f = 3.43028. Structure annealed in 30 s, f = 3.63250. Structure annealed in 30 s, f = 4.74083. Structure annealed in 29 s, f = 2.79516. Structure annealed in 29 s, f = 3.33566. Structure annealed in 30 s, f = 4.67763. Structure annealed in 29 s, f = 4.70115. Structure annealed in 29 s, f = 6.07271. Structure annealed in 30 s, f = 4.79508. Structure annealed in 30 s, f = 4.66492. Structure annealed in 30 s, f = 3.07862. Structure annealed in 29 s, f = 3.58074. Structure annealed in 30 s, f = 6.72661. Structure annealed in 29 s, f = 2.56058. Structure annealed in 30 s, f = 4.71658. Structure annealed in 30 s, f = 140.720. Structure annealed in 30 s, f = 3.39418. Structure annealed in 30 s, f = 3.95250. Structure annealed in 30 s, f = 2.88652. Structure annealed in 30 s, f = 3.28320. Structure annealed in 30 s, f = 5.80011. Structure annealed in 30 s, f = 6.61109. Structure annealed in 29 s, f = 3.20836. Structure annealed in 30 s, f = 3.32724. Structure annealed in 29 s, f = 4.12044. Structure annealed in 29 s, f = 4.50637. Structure annealed in 30 s, f = 2.56386. Structure annealed in 30 s, f = 3.17624. Structure annealed in 29 s, f = 4.79955. Structure annealed in 29 s, f = 4.27471. Structure annealed in 30 s, f = 4.62555. Structure annealed in 30 s, f = 3.69998. Structure annealed in 29 s, f = 3.54148. Structure annealed in 29 s, f = 4.02026. Structure annealed in 29 s, f = 4.09748. Structure annealed in 30 s, f = 5.99633. Structure annealed in 30 s, f = 5.51477. Structure annealed in 30 s, f = 4.36084. Structure annealed in 29 s, f = 2.70561. Structure annealed in 29 s, f = 5.09314. Structure annealed in 29 s, f = 4.81627. Structure annealed in 30 s, f = 3.53154. Structure annealed in 30 s, f = 3.34093. Structure annealed in 30 s, f = 3.39604. Structure annealed in 30 s, f = 4.63729. Structure annealed in 30 s, f = 4.65873. Structure annealed in 29 s, f = 3.75734. 100 structures finished in 124 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 2.56 4 0.0085 0.23 1 11.0 0.20 0 0.5770 3.11 2 2.56 5 0.0084 0.25 0 10.7 0.18 0 0.5950 3.68 3 2.71 3 0.0091 0.30 1 11.2 0.28 0 0.5440 4.52 4 2.74 4 0.0091 0.26 1 11.3 0.22 0 0.5809 4.36 5 2.80 3 0.0090 0.27 1 11.7 0.22 0 0.5673 3.22 6 2.88 8 0.0096 0.34 0 11.1 0.19 0 0.6971 4.77 7 2.89 4 0.0091 0.24 1 11.6 0.29 0 0.5808 3.62 8 2.97 4 0.0089 0.24 2 12.5 0.28 0 0.5308 4.47 9 3.00 5 0.0092 0.26 2 11.4 0.28 0 0.5755 3.55 10 3.08 4 0.0094 0.23 1 11.9 0.20 0 0.6066 3.43 11 3.08 4 0.0089 0.24 1 12.9 0.22 0 0.6389 4.98 12 3.17 6 0.0096 0.28 0 13.1 0.19 0 0.5769 4.38 13 3.18 4 0.0096 0.28 1 12.9 0.22 0 0.6879 4.49 14 3.21 7 0.0099 0.29 1 12.4 0.27 0 0.6065 4.67 15 3.21 4 0.0094 0.30 2 12.2 0.28 1 0.6671 5.19 16 3.28 6 0.0093 0.26 2 12.5 0.28 0 0.6117 3.74 17 3.28 4 0.0097 0.26 0 13.6 0.20 0 0.6457 4.83 18 3.32 8 0.0104 0.31 2 12.4 0.23 0 0.6268 3.97 19 3.33 7 0.0099 0.28 1 13.1 0.23 0 0.6464 4.12 20 3.34 6 0.0099 0.27 1 12.9 0.27 0 0.6615 4.06 Ave 3.03 5 0.0093 0.27 1 12.1 0.24 0 0.6112 4.16 +/- 0.25 2 0.0005 0.03 1 0.8 0.04 0 0.0453 0.59 Min 2.56 3 0.0084 0.23 0 10.7 0.18 0 0.5308 3.11 Max 3.34 8 0.0104 0.34 2 13.6 0.29 1 0.6971 5.19 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 ------ --- --- --- --- forrtl: Stale NFS file handle forrtl: severe (38): error during write, unit 41, file /user/francis/znf42/8cyana/120b_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 (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 28301 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 23:10:47