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 -0.2E-16 0.7E-15 -0.3E-15 100 0.2910 -3.3382 -3.0471 0.9499 0.7E-16 -0.9E-14 0.7E-14 200 0.2702 -3.3175 -3.0472 1.9745 0.2E-14 -0.2E-13 0.1E-13 300 0.2841 -3.3312 -3.0471 3.7518 -0.6E-15 -0.7E-14 0.3E-14 400 0.2733 -3.3205 -3.0472 6.0875 0.5E-14 -0.2E-13 0.3E-14 500 0.2559 -3.3032 -3.0473 8.5818 0.1E-13 -0.2E-13 0.2E-13 600 0.2742 -3.3215 -3.0473 10.3208 0.5E-14 -0.4E-13 0.1E-13 700 0.2629 -3.3101 -3.0473 11.5886 0.2E-13 -0.4E-13 0.8E-14 800 0.2705 -3.3178 -3.0473 13.2481 0.1E-13 -0.3E-13 -0.3E-14 900 0.2754 -3.3226 -3.0472 14.7310 0.1E-13 -0.3E-13 -0.3E-13 1000 0.2783 -3.3254 -3.0471 16.8016 0.7E-14 -0.2E-13 -0.2E-13 1000 TIME STEPS, 100 LIST UPDATES 0.001953 SEC. CP TIME FOR INITIALIZATION 0.169921 SEC. CP TIME UPDATING THE LIST ( 0.001699 SEC/UPD. ) 0.944339 SEC. CP TIME CALCULATING FORCES ( 0.000944 SEC/STEP ) 0.206054 SEC. CP TIME FOR TIME INTEGRATION ( 0.000206 SEC/STEP ) 0.025389 SEC. CP TIME FOR OTHER TASKS ( 0.000025 SEC/STEP ) 1.345703 SEC. CP TIME EXCLUDING INITIALIZATION ( 0.001346 SEC/STEP ) 1.347656 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 -0.5E-16 0.5E-15 -0.7E-16 2 0.2342 -3.1315 -2.8973 0.0003 -0.1E-14 0.4E-14 -0.1E-13 3 0.0307 -3.1927 -3.1621 0.0011 -0.9E-15 0.3E-14 0.1E-14 4 0.3514 -3.3028 -2.9514 0.0050 -0.8E-14 -0.4E-14 -0.3E-14 5 0.3104 -3.3813 -3.0709 0.0114 0.8E-14 0.1E-14 -0.4E-14 6 0.4201 -3.4501 -3.0300 0.0226 -0.1E-13 -0.8E-14 0.6E-14 7 0.4511 -3.5038 -3.0527 0.0384 0.1E-13 -0.4E-14 -0.5E-14 8 0.4971 -3.5438 -3.0467 0.0597 -0.2E-13 -0.1E-13 -0.6E-14 9 0.5224 -3.5707 -3.0484 0.0865 -0.5E-14 0.1E-14 0.1E-13 10 0.5373 -3.5853 -3.0480 0.1190 0.1E-13 0.2E-13 -0.1E-13 10 TIME STEPS, 1 LIST UPDATES 0.002930 SEC. CP TIME FOR INITIALIZATION 0.012695 SEC. CP TIME UPDATING THE LIST ( 0.012695 SEC/UPD. ) 0.074220 SEC. CP TIME CALCULATING FORCES ( 0.007422 SEC/STEP ) 0.016599 SEC. CP TIME FOR TIME INTEGRATION ( 0.001660 SEC/STEP ) 0.002931 SEC. CP TIME FOR OTHER TASKS ( 0.000293 SEC/STEP ) 0.106445 SEC. CP TIME EXCLUDING INITIALIZATION ( 0.010644 SEC/STEP ) 0.109375 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 -0.2E-15 0.2E-14 -0.6E-15 2 0.2342 -3.1315 -2.8973 0.0003 0.2E-14 -0.3E-14 -0.5E-14 3 0.0307 -3.1927 -3.1621 0.0011 -0.3E-15 -0.6E-14 -0.2E-14 4 0.3514 -3.3028 -2.9514 0.0050 -0.5E-14 -0.2E-14 0.3E-14 5 0.3104 -3.3813 -3.0709 0.0114 0.1E-13 0.5E-14 0.5E-15 6 0.4201 -3.4501 -3.0300 0.0226 -0.4E-14 0.3E-14 0.1E-13 7 0.4511 -3.5038 -3.0527 0.0384 -0.2E-13 0.2E-13 -0.1E-13 8 0.4971 -3.5438 -3.0467 0.0597 -0.1E-13 0.3E-13 0.3E-14 9 0.5224 -3.5707 -3.0484 0.0865 0.6E-14 0.1E-13 -0.7E-15 10 0.5373 -3.5853 -3.0480 0.1190 -0.3E-14 0.1E-13 -0.2E-13 10 TIME STEPS, 1 LIST UPDATES 0.001953 SEC. CP TIME FOR INITIALIZATION 0.095703 SEC. CP TIME UPDATING THE LIST ( 0.095703 SEC/UPD. ) 0.072266 SEC. CP TIME CALCULATING FORCES ( 0.007227 SEC/STEP ) 0.016602 SEC. CP TIME FOR TIME INTEGRATION ( 0.001660 SEC/STEP ) 0.001953 SEC. CP TIME FOR OTHER TASKS ( 0.000195 SEC/STEP ) 0.186524 SEC. CP TIME EXCLUDING INITIALIZATION ( 0.018652 SEC/STEP ) 0.188477 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 -0.2E-15 0.2E-14 -0.6E-15 2 0.2342 -3.1315 -2.8973 0.0003 0.2E-14 -0.3E-14 -0.5E-14 3 0.0307 -3.1927 -3.1621 0.0011 -0.3E-15 -0.6E-14 -0.2E-14 4 0.3514 -3.3028 -2.9514 0.0050 -0.5E-14 -0.2E-14 0.3E-14 5 0.3104 -3.3813 -3.0709 0.0114 0.1E-13 0.5E-14 0.5E-15 6 0.4201 -3.4501 -3.0300 0.0226 -0.4E-14 0.3E-14 0.1E-13 7 0.4511 -3.5038 -3.0527 0.0384 -0.2E-13 0.2E-13 -0.1E-13 8 0.4971 -3.5438 -3.0467 0.0597 -0.1E-13 0.3E-13 0.3E-14 9 0.5224 -3.5707 -3.0484 0.0865 0.6E-14 0.1E-13 -0.7E-15 10 0.5373 -3.5853 -3.0480 0.1190 -0.3E-14 0.1E-13 -0.2E-13 10 TIME STEPS, 1 LIST UPDATES 0.001954 SEC. CP TIME FOR INITIALIZATION 0.133789 SEC. CP TIME UPDATING THE LIST ( 0.133789 SEC/UPD. ) 0.072265 SEC. CP TIME CALCULATING FORCES ( 0.007227 SEC/STEP ) 0.015626 SEC. CP TIME FOR TIME INTEGRATION ( 0.001563 SEC/STEP ) 0.002929 SEC. CP TIME FOR OTHER TASKS ( 0.000293 SEC/STEP ) 0.224609 SEC. CP TIME EXCLUDING INITIALIZATION ( 0.022461 SEC/STEP ) 0.226563 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 -0.5E-16 0.5E-15 -0.7E-16 2 0.2342 -3.1315 -2.8973 0.0003 -0.1E-14 0.4E-14 -0.1E-13 3 0.0307 -3.1927 -3.1621 0.0011 -0.9E-15 0.3E-14 0.1E-14 4 0.3514 -3.3028 -2.9514 0.0050 -0.8E-14 -0.4E-14 -0.3E-14 5 0.3104 -3.3813 -3.0709 0.0114 0.8E-14 0.1E-14 -0.4E-14 6 0.4201 -3.4501 -3.0300 0.0226 -0.1E-13 -0.8E-14 0.6E-14 7 0.4511 -3.5038 -3.0527 0.0384 0.1E-13 -0.4E-14 -0.5E-14 8 0.4971 -3.5438 -3.0467 0.0597 -0.2E-13 -0.1E-13 -0.6E-14 9 0.5224 -3.5707 -3.0484 0.0865 -0.5E-14 0.1E-14 0.1E-13 10 0.5373 -3.5853 -3.0480 0.1190 0.8E-14 0.2E-13 -0.5E-14 10 TIME STEPS, 1 LIST UPDATES 0.002929 SEC. CP TIME FOR INITIALIZATION 0.012695 SEC. CP TIME UPDATING THE LIST ( 0.012695 SEC/UPD. ) 0.089844 SEC. CP TIME CALCULATING FORCES ( 0.008984 SEC/STEP ) 0.017578 SEC. CP TIME FOR TIME INTEGRATION ( 0.001758 SEC/STEP ) 0.120117 SEC. CP TIME EXCLUDING INITIALIZATION ( 0.012012 SEC/STEP ) 0.123046 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-14 0.8E-15 -0.2E-14 2 0.2342 -3.1315 -2.8973 0.0003 -0.4E-14 -0.6E-15 -0.4E-14 3 0.0307 -3.1927 -3.1621 0.0011 -0.3E-14 0.5E-14 0.1E-14 4 0.3514 -3.3028 -2.9514 0.0050 -0.4E-14 0.4E-16 -0.7E-14 5 0.3104 -3.3813 -3.0709 0.0114 0.1E-13 0.8E-14 -0.8E-14 LENGTH= 15611/ 163840, CELLS= 343/ 8192, PA/CL= 11/143, CA/PA= 101/ 512 6 L 0.4201 -3.4501 -3.0300 0.0226 0.1E-13 -0.4E-14 -0.1E-13 7 0.4511 -3.5038 -3.0527 0.0384 0.2E-13 -0.2E-13 -0.1E-13 8 0.4971 -3.5438 -3.0467 0.0597 0.0E+00 -0.1E-13 -0.3E-13 9 0.5224 -3.5707 -3.0484 0.0865 0.2E-13 -0.3E-13 -0.8E-15 10 0.5373 -3.5853 -3.0480 0.1190 0.3E-13 0.5E-14 -0.3E-13 10 TIME STEPS, 2 LIST UPDATES 0.001953 SEC. CP TIME FOR INITIALIZATION 0.015625 SEC. CP TIME UPDATING THE LIST ( 0.007812 SEC/UPD. ) 0.055665 SEC. CP TIME CALCULATING FORCES ( 0.005566 SEC/STEP ) 0.017576 SEC. CP TIME FOR TIME INTEGRATION ( 0.001758 SEC/STEP ) 0.001954 SEC. CP TIME FOR OTHER TASKS ( 0.000195 SEC/STEP ) 0.090820 SEC. CP TIME EXCLUDING INITIALIZATION ( 0.009082 SEC/STEP ) 0.092773 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 -0.3E-15 0.4E-14 0.3E-14 2 0.2426 -3.1375 -2.8949 0.0003 -0.2E-13 -0.6E-13 -0.1E-12 3 0.0303 -3.1989 -3.1686 0.0011 -0.6E-13 -0.1E-13 0.6E-13 4 0.3583 -3.3088 -2.9504 0.0051 -0.1E-12 -0.1E-12 0.2E-13 5 0.3103 -3.3861 -3.0758 0.0116 0.1E-12 0.2E-13 -0.1E-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 -0.6E-14 -0.1E-12 0.2E-12 7 0.4490 -3.5058 -3.0568 0.0386 -0.6E-13 0.2E-12 0.3E-13 8 0.4941 -3.5446 -3.0505 0.0599 -0.1E-12 -0.4E-13 0.2E-12 9 0.5183 -3.5706 -3.0523 0.0867 0.1E-13 -0.6E-13 0.2E-12 10 0.5328 -3.5845 -3.0517 0.1190 -0.1E-12 0.7E-13 0.9E-13 10 TIME STEPS, 2 LIST UPDATES 0.002929 SEC. CP TIME FOR INITIALIZATION 0.105468 SEC. CP TIME UPDATING THE LIST ( 0.052734 SEC/UPD. ) 0.517578 SEC. CP TIME CALCULATING FORCES ( 0.051758 SEC/STEP ) 0.191404 SEC. CP TIME FOR TIME INTEGRATION ( 0.019140 SEC/STEP ) 0.023440 SEC. CP TIME FOR OTHER TASKS ( 0.002344 SEC/STEP ) 0.837890 SEC. CP TIME EXCLUDING INITIALIZATION ( 0.083789 SEC/STEP ) 0.840819 SEC. TOTAL CP TIME ******************************************************************************* COMPLETE BENCHMARK EXECUTION TIME : 2.960937 CP SECONDS.