Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 06-Dec-2005 23:22:10 n-1<28510> ssi:boot:base:linear: booting n0 (wolf01) n-1<28510> ssi:boot:base:linear: booting n1 (wolf02) n-1<28510> ssi:boot:base:linear: booting n2 (wolf03) n-1<28510> ssi:boot:base:linear: booting n3 (wolf04) n-1<28510> ssi:boot:base:linear: booting n4 (wolf05) n-1<28510> ssi:boot:base:linear: booting n5 (wolf06) n-1<28510> ssi:boot:base:linear: booting n6 (wolf07) n-1<28510> ssi:boot:base:linear: booting n7 (wolf08) n-1<28510> ssi:boot:base:linear: booting n8 (wolf09) n-1<28510> ssi:boot:base:linear: booting n9 (wolf10) n-1<28510> ssi:boot:base:linear: booting n10 (wolf11) n-1<28510> ssi:boot:base:linear: booting n11 (wolf12) n-1<28510> ssi:boot:base:linear: booting n12 (wolf13) n-1<28510> 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, 3180 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 3180 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, 1105 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1105 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, 142 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 142 -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, 1982 chemical shifts. - peakcheck: read peaks c13nob format= Peak list "c13nob.peaks" read, 3483 peaks, 3180 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3180 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, 1105 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1105 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, 142 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 142 -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, 1982 chemical shifts. - calibration: read peaks c13no format= Peak list "c13no.peaks" read, 3483 peaks, 3180 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, 1105 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, 142 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, 3180 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, 1105 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, 142 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 8342 upper limits added, 4/1388 at lower/upper bound, average 4.58 A. - znf42: write upl znf42-in.upl Distance constraint file "znf42-in.upl" written, 8342 upper limits, 8342 assignments. - znf42: distance modify Number of modified constraints: 4027 - znf42: write upl znf42.upl Distance constraint file "znf42.upl" written, 4027 upper limits, 4027 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, 4027 upper limits, 4027 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 = 2.62478. Structure annealed in 29 s, f = 3.27134. Structure annealed in 29 s, f = 4.02794. Structure annealed in 29 s, f = 2.84239. Structure annealed in 30 s, f = 2.94211. Structure annealed in 29 s, f = 4.19137. Structure annealed in 29 s, f = 2.41892. Structure annealed in 29 s, f = 2.34495. Structure annealed in 30 s, f = 7.89862. Structure annealed in 29 s, f = 3.29044. Structure annealed in 30 s, f = 4.47236. Structure annealed in 30 s, f = 91.2957. Structure annealed in 29 s, f = 3.24641. Structure annealed in 30 s, f = 4.44331. Structure annealed in 29 s, f = 9.56364. Structure annealed in 30 s, f = 2.51913. Structure annealed in 30 s, f = 2.47541. Structure annealed in 30 s, f = 3.21798. Structure annealed in 30 s, f = 2.55410. Structure annealed in 29 s, f = 3.02561. Structure annealed in 30 s, f = 3.76298. Structure annealed in 29 s, f = 2.69139. Structure annealed in 30 s, f = 3.76146. Structure annealed in 29 s, f = 3.31376. Structure annealed in 29 s, f = 4.02022. Structure annealed in 29 s, f = 2.75044. Structure annealed in 29 s, f = 4.61957. Structure annealed in 29 s, f = 5.01648. Structure annealed in 29 s, f = 3.17140. Structure annealed in 29 s, f = 3.57643. Structure annealed in 29 s, f = 2.86892. Structure annealed in 29 s, f = 2.27724. Structure annealed in 29 s, f = 3.45207. Structure annealed in 29 s, f = 3.25904. Structure annealed in 29 s, f = 3.62526. Structure annealed in 29 s, f = 4.58005. Structure annealed in 30 s, f = 3.35566. Structure annealed in 29 s, f = 2.75412. Structure annealed in 29 s, f = 3.87491. Structure annealed in 30 s, f = 95.8650. Structure annealed in 30 s, f = 4.08308. Structure annealed in 30 s, f = 96.2029. Structure annealed in 29 s, f = 2.77599. Structure annealed in 29 s, f = 4.48263. Structure annealed in 29 s, f = 5.64062. Structure annealed in 29 s, f = 3.30984. Structure annealed in 30 s, f = 3.06037. Structure annealed in 30 s, f = 3.65055. Structure annealed in 29 s, f = 2.25217. Structure annealed in 30 s, f = 2.94235. Structure annealed in 29 s, f = 3.68455. Structure annealed in 29 s, f = 3.13700. Structure annealed in 29 s, f = 2.81943. Structure annealed in 30 s, f = 4.12772. Structure annealed in 29 s, f = 3.71066. Structure annealed in 29 s, f = 3.12932. Structure annealed in 30 s, f = 3.05451. Structure annealed in 29 s, f = 2.97225. Structure annealed in 29 s, f = 3.52576. Structure annealed in 29 s, f = 4.91430. Structure annealed in 29 s, f = 3.04833. Structure annealed in 30 s, f = 2.94412. Structure annealed in 31 s, f = 3.37565. Structure annealed in 30 s, f = 3.41689. Structure annealed in 29 s, f = 2.92387. Structure annealed in 29 s, f = 3.55885. Structure annealed in 29 s, f = 2.95270. Structure annealed in 30 s, f = 2.93965. Structure annealed in 29 s, f = 2.74785. Structure annealed in 30 s, f = 2.83463. Structure annealed in 30 s, f = 3.68029. Structure annealed in 29 s, f = 4.12196. Structure annealed in 29 s, f = 4.06138. Structure annealed in 30 s, f = 2.77427. Structure annealed in 30 s, f = 3.82378. Structure annealed in 29 s, f = 3.19940. Structure annealed in 29 s, f = 2.28579. Structure annealed in 29 s, f = 2.39814. Structure annealed in 29 s, f = 2.45339. Structure annealed in 29 s, f = 2.50726. Structure annealed in 29 s, f = 2.86178. Structure annealed in 30 s, f = 4.34014. Structure annealed in 29 s, f = 2.92307. Structure annealed in 29 s, f = 3.75317. Structure annealed in 29 s, f = 3.13231. Structure annealed in 29 s, f = 2.42203. Structure annealed in 29 s, f = 3.41544. Structure annealed in 29 s, f = 3.15422. Structure annealed in 29 s, f = 3.69476. Structure annealed in 30 s, f = 2.85122. Structure annealed in 29 s, f = 2.47274. Structure annealed in 29 s, f = 3.27973. Structure annealed in 29 s, f = 2.90809. Structure annealed in 30 s, f = 5.37302. Structure annealed in 29 s, f = 3.39614. Structure annealed in 30 s, f = 2.47788. Structure annealed in 29 s, f = 2.77416. Structure annealed in 29 s, f = 3.07498. Structure annealed in 30 s, f = 2.56664. Structure annealed in 30 s, f = 3.14762. 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 2.25 2 0.0070 0.23 3 10.3 0.28 0 0.4438 3.86 2 2.28 2 0.0067 0.25 3 9.9 0.28 0 0.4274 3.12 3 2.29 1 0.0072 0.30 2 10.0 0.30 0 0.4627 3.23 4 2.35 4 0.0079 0.25 0 10.3 0.18 0 0.3732 2.98 5 2.40 0 0.0069 0.19 3 11.6 0.28 0 0.4536 2.87 6 2.42 1 0.0073 0.25 1 10.8 0.30 0 0.4725 2.97 7 2.42 3 0.0088 0.33 1 10.0 0.23 0 0.4173 1.98 8 2.45 3 0.0083 0.34 1 10.5 0.24 0 0.4931 3.09 9 2.47 1 0.0076 0.21 2 11.2 0.25 0 0.4442 2.74 10 2.48 2 0.0073 0.21 2 11.6 0.28 0 0.3935 2.54 11 2.48 2 0.0079 0.23 1 10.9 0.24 0 0.3385 1.79 12 2.51 2 0.0087 0.33 1 10.6 0.25 0 0.4660 2.93 13 2.52 1 0.0075 0.29 3 10.5 0.27 0 0.4449 2.91 14 2.55 1 0.0075 0.21 3 11.5 0.28 0 0.3770 1.98 15 2.57 2 0.0082 0.34 3 11.2 0.23 0 0.4426 2.43 16 2.62 2 0.0088 0.35 0 11.2 0.19 0 0.5063 3.86 17 2.69 0 0.0077 0.20 3 11.3 0.27 0 0.4578 2.42 18 2.75 7 0.0093 0.31 0 10.2 0.20 0 0.5519 3.21 19 2.75 4 0.0084 0.33 1 11.4 0.24 0 0.5088 3.36 20 2.75 1 0.0079 0.31 2 11.6 0.30 0 0.4895 3.14 Ave 2.50 2 0.0079 0.27 2 10.8 0.25 0 0.4482 2.87 +/- 0.15 2 0.0007 0.05 1 0.6 0.04 0 0.0500 0.55 Min 2.25 0 0.0067 0.19 0 9.9 0.18 0 0.3385 1.79 Max 2.75 7 0.0093 0.35 3 11.6 0.30 0 0.5519 3.86 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 forrtl: Stale NFS file handle forrtl: severe (38): error during write, unit 41, file /user/francis/znf42/8cyana/120c_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 28592 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 23:24:48