MDBNCH: A MOLECULAR DYNAMICS BENCHMARK, VERSION OF DECEMBER 17, 1988 ******************************************************************************* MD BENCHMARK FOR 256 PARTICLES, 1000 STEPS. O(N**2) BRUTE FORCE LIST FORMATION EVERY 10 WITH SKIN = 1.00 PAIR CORRELATION FUNCTION NOT COMPUTED STEP LP KIN.E POT.E TOT.E DIFFUS PX PY PZ ---- -- ------- ------- ------- -------- -------- -------- -------- LENGTH = 3217/ 163840 1 L 0.0000 -3.0509 -3.0509 0.0000 -0.4E-15 0.2E-15 0.6E-15 100 0.2910 -3.3382 -3.0471 0.9499 0.9E-14 -0.5E-14 -0.2E-14 200 0.2702 -3.3175 -3.0472 1.9745 0.3E-13 0.2E-14 -0.4E-14 300 0.2841 -3.3312 -3.0471 3.7518 0.2E-13 0.3E-15 0.3E-14 400 0.2733 -3.3205 -3.0472 6.0875 0.3E-13 0.8E-14 -0.1E-14 500 0.2559 -3.3032 -3.0473 8.5818 0.4E-13 -0.3E-14 -0.5E-14 600 0.2742 -3.3215 -3.0473 10.3208 0.4E-13 0.7E-14 -0.3E-14 700 0.2629 -3.3101 -3.0473 11.5886 0.4E-13 0.6E-14 0.1E-13 800 0.2704 -3.3177 -3.0473 13.2480 0.5E-13 0.2E-14 0.8E-14 900 0.2762 -3.3233 -3.0471 14.6335 0.4E-13 0.2E-14 0.7E-14 1000 0.2922 -3.3394 -3.0472 17.0283 0.6E-13 -0.5E-14 0.2E-13 1000 TIME STEPS, 100 LIST UPDATES 0.008789 SEC. CP TIME FOR INITIALIZATION 0.618161 SEC. CP TIME UPDATING THE LIST ( 0.006182 SEC/UPD. ) 2.749996 SEC. CP TIME CALCULATING FORCES ( 0.002750 SEC/STEP ) 0.626966 SEC. CP TIME FOR TIME INTEGRATION ( 0.000627 SEC/STEP ) 0.196284 SEC. CP TIME FOR OTHER TASKS ( 0.000196 SEC/STEP ) 4.191407 SEC. CP TIME EXCLUDING INITIALIZATION ( 0.004191 SEC/STEP ) 4.200196 SEC. TOTAL CP TIME ******************************************************************************* MD BENCHMARK FOR 2048 PARTICLES, 10 STEPS. O(N) CELL-METHOD LIST FORMATION EVERY 10 WITH SKIN = 1.00 PAIR CORRELATION FUNCTION NOT COMPUTED STEP LP KIN.E POT.E TOT.E DIFFUS PX PY PZ ---- -- ------- ------- ------- -------- -------- -------- -------- LENGTH= 25804/ 163840, CELLS= 216/ 8192, PA/CL= 14/227, CA/PA= 153/ 512 1 L 0.0000 -3.0509 -3.0509 0.0000 0.4E-15 0.4E-15 0.1E-14 2 0.2342 -3.1315 -2.8973 0.0003 -0.3E-14 -0.7E-16 -0.3E-14 3 0.0307 -3.1927 -3.1621 0.0011 -0.2E-14 -0.2E-16 0.1E-13 4 0.3514 -3.3028 -2.9514 0.0050 -0.1E-13 -0.3E-14 -0.2E-13 5 0.3104 -3.3813 -3.0709 0.0114 -0.5E-14 -0.2E-14 0.3E-13 6 0.4201 -3.4501 -3.0300 0.0226 -0.1E-13 -0.1E-13 0.2E-13 7 0.4511 -3.5038 -3.0527 0.0384 0.5E-14 0.4E-14 -0.3E-14 8 0.4971 -3.5438 -3.0467 0.0597 0.1E-13 0.6E-14 0.8E-14 9 0.5224 -3.5707 -3.0484 0.0865 0.1E-13 -0.3E-14 -0.1E-13 10 0.5373 -3.5853 -3.0480 0.1190 0.8E-14 -0.1E-13 -0.1E-13 10 TIME STEPS, 1 LIST UPDATES 0.008789 SEC. CP TIME FOR INITIALIZATION 0.055664 SEC. CP TIME UPDATING THE LIST ( 0.055664 SEC/UPD. ) 0.232422 SEC. CP TIME CALCULATING FORCES ( 0.023242 SEC/STEP ) 0.048826 SEC. CP TIME FOR TIME INTEGRATION ( 0.004883 SEC/STEP ) 0.015627 SEC. CP TIME FOR OTHER TASKS ( 0.001563 SEC/STEP ) 0.352540 SEC. CP TIME EXCLUDING INITIALIZATION ( 0.035254 SEC/STEP ) 0.361328 SEC. TOTAL CP TIME ******************************************************************************* MD BENCHMARK FOR 2048 PARTICLES, 10 STEPS. O(N**2) BRUTE FORCE LIST FORMATION EVERY 10 WITH SKIN = 1.00 PAIR CORRELATION FUNCTION NOT COMPUTED STEP LP KIN.E POT.E TOT.E DIFFUS PX PY PZ ---- -- ------- ------- ------- -------- -------- -------- -------- LENGTH = 25804/ 163840 1 L 0.0000 -3.0509 -3.0509 0.0000 0.4E-15 0.9E-15 -0.1E-14 2 0.2342 -3.1315 -2.8973 0.0003 0.2E-14 0.3E-14 0.1E-14 3 0.0307 -3.1927 -3.1621 0.0011 -0.7E-16 -0.2E-14 0.1E-13 4 0.3514 -3.3028 -2.9514 0.0050 0.6E-14 -0.1E-14 -0.3E-13 5 0.3104 -3.3813 -3.0709 0.0114 -0.6E-15 0.5E-14 0.1E-13 6 0.4201 -3.4501 -3.0300 0.0226 -0.6E-14 0.1E-13 0.2E-13 7 0.4511 -3.5038 -3.0527 0.0384 -0.8E-15 -0.6E-15 -0.1E-13 8 0.4971 -3.5438 -3.0467 0.0597 -0.1E-14 0.1E-13 -0.3E-13 9 0.5224 -3.5707 -3.0484 0.0865 0.1E-14 -0.2E-14 -0.9E-14 10 0.5373 -3.5853 -3.0480 0.1190 -0.1E-13 0.5E-14 -0.2E-13 10 TIME STEPS, 1 LIST UPDATES 0.008790 SEC. CP TIME FOR INITIALIZATION 0.374024 SEC. CP TIME UPDATING THE LIST ( 0.374024 SEC/UPD. ) 0.227540 SEC. CP TIME CALCULATING FORCES ( 0.022754 SEC/STEP ) 0.050780 SEC. CP TIME FOR TIME INTEGRATION ( 0.005078 SEC/STEP ) 0.012695 SEC. CP TIME FOR OTHER TASKS ( 0.001270 SEC/STEP ) 0.665039 SEC. CP TIME EXCLUDING INITIALIZATION ( 0.066504 SEC/STEP ) 0.673829 SEC. TOTAL CP TIME ******************************************************************************* MD BENCHMARK FOR 2048 PARTICLES, 10 STEPS. O(N**2) BRUTE FORCE LIST FORMATION EVERY 10 WITH SKIN = 1.00 PAIR CORRELATION FUNCTION COMPUTED EVERY 10 STEPS STEP LP KIN.E POT.E TOT.E DIFFUS PX PY PZ ---- -- ------- ------- ------- -------- -------- -------- -------- LENGTH = 25804/ 163840 1 G 0.0000 -3.0509 -3.0509 0.0000 0.4E-15 0.9E-15 -0.1E-14 2 0.2342 -3.1315 -2.8973 0.0003 0.2E-14 0.3E-14 0.1E-14 3 0.0307 -3.1927 -3.1621 0.0011 -0.7E-16 -0.2E-14 0.1E-13 4 0.3514 -3.3028 -2.9514 0.0050 0.6E-14 -0.1E-14 -0.3E-13 5 0.3104 -3.3813 -3.0709 0.0114 -0.6E-15 0.5E-14 0.1E-13 6 0.4201 -3.4501 -3.0300 0.0226 -0.6E-14 0.1E-13 0.2E-13 7 0.4511 -3.5038 -3.0527 0.0384 -0.8E-15 -0.6E-15 -0.1E-13 8 0.4971 -3.5438 -3.0467 0.0597 -0.1E-14 0.1E-13 -0.3E-13 9 0.5224 -3.5707 -3.0484 0.0865 0.1E-14 -0.2E-14 -0.9E-14 10 0.5373 -3.5853 -3.0480 0.1190 -0.1E-13 0.5E-14 -0.2E-13 10 TIME STEPS, 1 LIST UPDATES 0.007812 SEC. CP TIME FOR INITIALIZATION 0.397461 SEC. CP TIME UPDATING THE LIST ( 0.397461 SEC/UPD. ) 0.224610 SEC. CP TIME CALCULATING FORCES ( 0.022461 SEC/STEP ) 0.048829 SEC. CP TIME FOR TIME INTEGRATION ( 0.004883 SEC/STEP ) 0.017578 SEC. CP TIME FOR OTHER TASKS ( 0.001758 SEC/STEP ) 0.688477 SEC. CP TIME EXCLUDING INITIALIZATION ( 0.068848 SEC/STEP ) 0.696289 SEC. TOTAL CP TIME ******************************************************************************* MD BENCHMARK FOR 2048 PARTICLES, 10 STEPS. O(N) CELL-METHOD LIST FORMATION EVERY 10 WITH SKIN = 1.50 PAIR CORRELATION FUNCTION NOT COMPUTED STEP LP KIN.E POT.E TOT.E DIFFUS PX PY PZ ---- -- ------- ------- ------- -------- -------- -------- -------- LENGTH= 38121/ 163840, CELLS= 216/ 8192, PA/CL= 14/227, CA/PA= 153/ 512 1 L 0.0000 -3.0509 -3.0509 0.0000 0.4E-15 0.4E-15 0.1E-14 2 0.2342 -3.1315 -2.8973 0.0003 -0.3E-14 -0.7E-16 -0.3E-14 3 0.0307 -3.1927 -3.1621 0.0011 -0.2E-14 -0.2E-16 0.1E-13 4 0.3514 -3.3028 -2.9514 0.0050 -0.1E-13 -0.3E-14 -0.2E-13 5 0.3104 -3.3813 -3.0709 0.0114 -0.5E-14 -0.2E-14 0.3E-13 6 0.4201 -3.4501 -3.0300 0.0226 -0.1E-13 -0.1E-13 0.2E-13 7 0.4511 -3.5038 -3.0527 0.0384 0.5E-14 0.4E-14 -0.3E-14 8 0.4971 -3.5438 -3.0467 0.0597 0.1E-13 0.6E-14 0.8E-14 9 0.5224 -3.5707 -3.0484 0.0865 0.1E-13 -0.3E-14 -0.1E-13 10 0.5373 -3.5853 -3.0480 0.1190 0.1E-13 -0.1E-13 -0.2E-13 10 TIME STEPS, 1 LIST UPDATES 0.007813 SEC. CP TIME FOR INITIALIZATION 0.054688 SEC. CP TIME UPDATING THE LIST ( 0.054688 SEC/UPD. ) 0.275392 SEC. CP TIME CALCULATING FORCES ( 0.027539 SEC/STEP ) 0.042971 SEC. CP TIME FOR TIME INTEGRATION ( 0.004297 SEC/STEP ) 0.024411 SEC. CP TIME FOR OTHER TASKS ( 0.002441 SEC/STEP ) 0.397461 SEC. CP TIME EXCLUDING INITIALIZATION ( 0.039746 SEC/STEP ) 0.405274 SEC. TOTAL CP TIME ******************************************************************************* MD BENCHMARK FOR 2048 PARTICLES, 10 STEPS. O(N) CELL-METHOD LIST FORMATION EVERY 5 WITH SKIN = 0.30 PAIR CORRELATION FUNCTION NOT COMPUTED STEP LP KIN.E POT.E TOT.E DIFFUS PX PY PZ ---- -- ------- ------- ------- -------- -------- -------- -------- LENGTH= 15704/ 163840, CELLS= 343/ 8192, PA/CL= 12/143, CA/PA= 98/ 512 1 L 0.0000 -3.0509 -3.0509 0.0000 -0.1E-15 -0.1E-14 -0.2E-14 2 0.2342 -3.1315 -2.8973 0.0003 -0.1E-14 0.2E-14 -0.5E-14 3 0.0307 -3.1927 -3.1621 0.0011 -0.9E-15 0.4E-14 0.1E-13 4 0.3514 -3.3028 -2.9514 0.0050 -0.7E-15 0.4E-14 0.5E-14 5 0.3104 -3.3813 -3.0709 0.0114 -0.1E-14 -0.2E-14 0.2E-13 LENGTH= 15611/ 163840, CELLS= 343/ 8192, PA/CL= 11/143, CA/PA= 101/ 512 6 L 0.4201 -3.4501 -3.0300 0.0226 0.4E-14 0.2E-14 -0.5E-15 7 0.4511 -3.5038 -3.0527 0.0384 0.1E-15 -0.2E-14 -0.3E-13 8 0.4971 -3.5438 -3.0467 0.0597 -0.1E-13 -0.1E-13 -0.2E-13 9 0.5224 -3.5707 -3.0484 0.0865 -0.1E-13 -0.2E-14 -0.4E-13 10 0.5373 -3.5853 -3.0480 0.1190 0.1E-13 0.1E-14 0.2E-13 10 TIME STEPS, 2 LIST UPDATES 0.008789 SEC. CP TIME FOR INITIALIZATION 0.069336 SEC. CP TIME UPDATING THE LIST ( 0.034668 SEC/UPD. ) 0.185546 SEC. CP TIME CALCULATING FORCES ( 0.018555 SEC/STEP ) 0.046872 SEC. CP TIME FOR TIME INTEGRATION ( 0.004687 SEC/STEP ) 0.015629 SEC. CP TIME FOR OTHER TASKS ( 0.001563 SEC/STEP ) 0.317383 SEC. CP TIME EXCLUDING INITIALIZATION ( 0.031738 SEC/STEP ) 0.326172 SEC. TOTAL CP TIME ******************************************************************************* MD BENCHMARK FOR 16384 PARTICLES, 10 STEPS. O(N) CELL-METHOD LIST FORMATION EVERY 5 WITH SKIN = 0.50 PAIR CORRELATION FUNCTION NOT COMPUTED STEP LP KIN.E POT.E TOT.E DIFFUS PX PY PZ ---- -- ------- ------- ------- -------- -------- -------- -------- LENGTH= 140453/ 163840, CELLS= 3375/ 8192, PA/CL= 11/ 14, CA/PA= 88/ 512 1 L 0.0000 -3.0548 -3.0548 0.0000 -0.4E-15 0.3E-14 0.2E-15 2 0.2426 -3.1375 -2.8949 0.0003 0.2E-13 -0.2E-13 -0.3E-13 3 0.0303 -3.1989 -3.1686 0.0011 -0.3E-13 0.2E-14 -0.1E-13 4 0.3583 -3.3088 -2.9504 0.0051 0.2E-13 0.5E-13 -0.3E-13 5 0.3103 -3.3861 -3.0758 0.0116 0.5E-13 -0.8E-13 0.8E-13 LENGTH= 137737/ 163840, CELLS= 3375/ 8192, PA/CL= 10/ 14, CA/PA= 91/ 512 6 L 0.4203 -3.4536 -3.0332 0.0228 -0.1E-13 0.7E-13 -0.7E-13 7 0.4490 -3.5058 -3.0568 0.0386 0.6E-13 0.1E-12 0.6E-13 8 0.4941 -3.5446 -3.0505 0.0599 0.2E-13 0.9E-13 -0.1E-13 9 0.5183 -3.5706 -3.0523 0.0867 -0.2E-13 0.5E-13 0.3E-13 10 0.5328 -3.5845 -3.0517 0.1190 -0.9E-13 0.9E-13 -0.4E-13 10 TIME STEPS, 2 LIST UPDATES 0.009765 SEC. CP TIME FOR INITIALIZATION 0.473631 SEC. CP TIME UPDATING THE LIST ( 0.236816 SEC/UPD. ) 1.598633 SEC. CP TIME CALCULATING FORCES ( 0.159863 SEC/STEP ) 0.448246 SEC. CP TIME FOR TIME INTEGRATION ( 0.044825 SEC/STEP ) 0.127927 SEC. CP TIME FOR OTHER TASKS ( 0.012793 SEC/STEP ) 2.648437 SEC. CP TIME EXCLUDING INITIALIZATION ( 0.264844 SEC/STEP ) 2.658202 SEC. TOTAL CP TIME ******************************************************************************* COMPLETE BENCHMARK EXECUTION TIME : 9.433593 CP SECONDS.