School of Chemical Engineering Batch System V3.04 18:36:19 15-AUG-83 Page 1 ************************************************************************************************************************* * * * B A T C H S Y S T E M M E S S A G E F I L E # 4 Batch System Version V3.04 * * * * This message file replaces for batch jobs the normal messages you see when logging on at a normal * * interactive terminal. It will contain notices of special importance to batch users, plus any other * * information that is specially relevant to all users of the system. * * * *-----------------------------------------------------------------------------------------------------------------------* * 4 AUGUST 1983 * * * * Batch Processor BAP2, out of service since 14 July, has now been put back in service. It * * will be removed again if the interactive load on the system gets very high. * * * *-----------------------------------------------------------------------------------------------------------------------* * * * 16 MAY 1983 * * * * The batch queue/processor assignments have been changed. The new assignments will be posted on * * the computer room wall from 17 May. The new assignments are effectively: * * Queue BATCH Three processors available (BAP1, BAP2 and BAP3) * * Queue LONGQ One processor available (BAP3) * * Queue SYSQ Four processors available (BAP0, BAP1, BAP2 and BAP3) * * Queue TAPEQ One processor available during daytime hours only (BAP0) * * * ************************************************************************************************************************* MOLECULAR DYNAMICS SIMULATION FOR 108 LENNARD-JONES ATOMS Lennard-Jones Well Depth 119.800 Kelvin 1.6539E-21 Joules Lennard-Jones Collision Diameter 0.3405 nm Atomic Mass 39.950 a.m.u. 6.6335E-26 kg Desired Temperature 0.7095 (Reduced) 85.00 Kelvin Reduced Density 0.6793 Molar Volume 35.000E-06 m**3 Box Width 5.4174 Sigma 1.8446 nm Potential Truncation Distance 2.5000 Sigma 0.8512 nm Uunit of Time 5.8411E-12 Seconds Reduced Time Step 0.00171 Real Time Step 1.000E-14 Seconds Tail Corrections (Kj/Mol) -0.3623 (Energy) 2.1707 (Virial) School of Chemical Engineering Batch System V3.04 18:38:08 15-AUG-83 Page 2 Steps E(Total) Uconf Virial Temp Mean Square Kj/Mol Kj/Mol Kj/Mol (K) Displ 10 -4.2932 -5.3280 21.5302 82.971 5.2751E-22 Melting Factor = 88.9099 20 -4.1483 -5.1529 16.6296 80.547 2.0843E-21 Melting Factor = 72.0800 30 -3.8601 -4.9093 10.4393 84.124 4.4513E-21 Melting Factor = 51.4963 40 -3.8917 -4.9635 9.9202 85.934 6.9196E-21 Melting Factor = 35.5607 50 -3.8902 -4.9416 8.7498 84.301 9.3185E-21 Melting Factor = 24.4982 60 -3.7669 -4.8139 6.0532 83.948 1.1665E-20 Melting Factor = 16.6641 70 -3.7293 -4.8026 5.8816 86.057 1.3754E-20 Melting Factor = 11.5321 80 -3.8093 -4.9072 7.9880 88.034 1.5497E-20 Melting Factor = 8.4618 90 -3.9196 -4.9827 9.3328 85.239 1.7158E-20 Melting Factor = 6.5070 100 -3.8486 -4.8877 7.6474 83.319 1.9115E-20 Melting Factor = 5.0589 *** End of Equilibration -- Above Time steps have been rejected *** *** Velocities were rescaled 22 times *** School of Chemical Engineering Batch System V3.04 18:39:51 15-AUG-83 Page 3 Steps E(Total) Uconf Virial Temp Mean Square Kj/Mol Kj/Mol Kj/Mol (K) Displ 10 -3.8480 -4.8858 7.2434 83.211 4.9835E-22 20 -3.8480 -4.8667 6.7346 81.681 1.8793E-21 30 -3.8492 -4.9515 7.9386 88.383 3.8121E-21 40 -3.8512 -4.9821 7.9456 90.680 6.2467E-21 50 -3.8515 -4.8562 5.3593 80.555 8.9793E-21 60 -3.8482 -4.8794 5.3366 82.691 1.1539E-20 70 -3.8483 -4.9702 6.5523 89.960 1.4027E-20 80 -3.8477 -4.9643 6.2349 89.533 1.6685E-20 90 -3.8468 -4.9670 5.9663 89.821 1.9267E-20 100 -3.8474 -4.9284 5.3211 86.677 2.1774E-20 VT1 -- STOP School of Chemical Engineering Batch System V3.04 18:41:40 15-AUG-83 Page 4 *********** H I S T O R Y O F B A T C H J O B "E X A M P L E " *********** Time CPU Time Origin 18:36:18 00:00:00.00 SYS Start of Job EXAMPLE 18:36:19 00:00:00.03 SYS Balance: $4337.647 18:36:19 00:00:00.05 SYS Disk Allocation 52,500 blocks, av. use 14,326 blocks 18:36:20 00:00:00.15 SYS Start of sub-job DR0:[010,104]EXAMPLE.BAT;2 18:36:20 00:00:00.15 SYS *JOB TIME=10M,MEMORY=24K,PAGES=30 18:36:20 00:00:00.15 JOB * 18:36:20 00:00:00.15 JOB * This is a simple example batch job, which runs the ChemE 18:36:21 00:00:00.15 JOB * Molecular Dynamics benchmark program (cut-down form). 18:36:21 00:00:00.15 JOB * 18:36:21 00:00:00.15 JOB * Steve Thompson, May 1983. 18:36:21 00:00:00.15 JOB * 18:36:21 00:00:00.15 JOB *NOECHO 18:36:21 00:00:00.15 JOB $FORTRAN/F77/OBJECT=EXAMPLE/NOTRACE TI: 18:37:12 00:00:27.85 JOB $LINK EXAMPLE 18:38:04 00:00:39.15 JOB $DELETE EXAMPLE.OBJ;* 18:38:06 00:00:39.23 JOB $RUN EXAMPLE 18:41:34 00:04:02.88 JOB $DELETE EXAMPLE.TSK;* 18:41:35 00:04:02.97 SYS End of sub-job DR0:[010,104]EXAMPLE.BAT;2 18:41:35 00:04:02.97 SYS End of Job EXAMPLE 18:41:35 00:04:02.97 SYS Resources Used by this Job: 18:41:40 SYS Elapsed time: 5m 19s (22 Tasks) 18:41:40 SYS CPU Time: 4m 3.18s 18:41:40 SYS I/O Requests: 2,875 18:41:40 SYS Memory usage: 1.15 Kw-Hrs 18:41:40 SYS Cost of job: $0.175 18:41:40 SYS New Balance: $4337.471