/dev/sda2 on /tmp type ext2 (rw) ---------------------------------------- Begin Torque Prologue (Thu Jul 7 12:49:17 2011) Job ID: 4025457 Username: kw8cr Group: dxi Job Name: analyze_py Limits: ncpus=1,neednodes=1:ppn=2,nodes=1:ppn=2,walltime=01:00:00 Job Queue: lincoln Account: lincoln.dxi Nodes: abe1391 End Torque Prologue ---------------------------------------- Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. SoftEnv 1.6.2 system warning: some words were not recognized Examine /u/ac/kw8cr/.soft.cache.* for error details. Thu Jul 7 12:49:33 CDT 2011 Opening NetCDF trajectory file '/u/ac/kw8cr/yank/test-systems/T4-lysozyme-L99A/amber-gbsa/amber-gbsa/Results_Kai/26/complex.nc' for reading... dimensions: iteration 1343 replica 20 atom 2616 spatial 3 seed 4 Read 1343 iterations, 20 states Average state-to-state acceptance probabilities (Probabilities less than 0.000000 shown as blank.) 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 0 1.000 0.765 0.508 0.386 0.290 0.202 0.126 0.039 0.010 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1 0.765 1.000 0.704 0.551 0.386 0.261 0.161 0.049 0.012 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2 0.508 0.704 1.000 0.809 0.505 0.331 0.200 0.060 0.015 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3 0.386 0.551 0.809 1.000 0.517 0.334 0.200 0.059 0.015 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4 0.290 0.386 0.505 0.517 1.000 0.741 0.510 0.192 0.058 0.014 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5 0.202 0.261 0.331 0.334 0.741 1.000 0.740 0.323 0.109 0.029 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6 0.126 0.161 0.200 0.200 0.510 0.740 1.000 0.507 0.195 0.056 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 7 0.039 0.049 0.060 0.059 0.192 0.323 0.507 1.000 0.512 0.190 0.010 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 8 0.010 0.012 0.015 0.015 0.058 0.109 0.195 0.512 1.000 0.499 0.044 0.005 0.005 0.005 0.005 0.005 0.005 0.005 0.005 0.005 9 0.002 0.002 0.003 0.003 0.014 0.029 0.056 0.190 0.499 1.000 0.171 0.020 0.017 0.017 0.017 0.017 0.017 0.017 0.017 0.017 10 0.000 0.000 0.000 0.000 0.000 0.001 0.002 0.010 0.044 0.171 1.000 0.236 0.167 0.167 0.167 0.167 0.167 0.167 0.167 0.167 11 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 0.020 0.236 1.000 0.746 0.746 0.746 0.746 0.746 0.746 0.746 0.746 12 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 0.017 0.167 0.746 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 13 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 0.017 0.167 0.746 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 14 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 0.017 0.167 0.746 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 15 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 0.017 0.167 0.746 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 16 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 0.017 0.167 0.746 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 17 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 0.017 0.167 0.746 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 18 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 0.017 0.167 0.746 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 19 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.005 0.017 0.167 0.746 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 Writing replica trajectories... Working on state 0 / 20 Working on state 1 / 20 Working on state 2 / 20 Working on state 3 / 20 Working on state 4 / 20 Working on state 5 / 20 Working on state 6 / 20 Working on state 7 / 20 Working on state 8 / 20 Working on state 9 / 20 Working on state 10 / 20 Working on state 11 / 20 Working on state 12 / 20 Working on state 13 / 20 Working on state 14 / 20 Working on state 15 / 20 Working on state 16 / 20 Working on state 17 / 20 Working on state 18 / 20 Working on state 19 / 20 Reading energies... Done. Deconvoluting replicas... Done. Reading energies... Done. Deconvoluting replicas... Done. Thu Jul 7 13:05:45 CDT 2011 ---------------------------------------- Begin Torque Epilogue (Thu Jul 7 13:05:45 2011) Job ID: 4025457 Username: kw8cr Group: dxi Job Name: analyze_py Session: 14128 Limits: ncpus=1,neednodes=1:ppn=2,nodes=1:ppn=2,walltime=01:00:00 Resources: cput=00:15:59,mem=117268kb,vmem=210728kb,walltime=00:16:14 Job Queue: lincoln Account: lincoln.dxi Nodes: abe1391 Killing leftovers... End Torque Epilogue ----------------------------------------