Initial FFT Slab Distribution Based on Workload Estimate: FFT slabs assigned to 7 tasks Maximum of 18 xy slabs per task Maximum of 18 zx slabs per task Count of FFT xy slabs assigned to each task: 0 0 0 0 0 0 0 0 0 17 0 0 0 0 0 0 0 0 17 0 0 0 0 0 0 0 0 17 0 0 0 0 0 0 0 0 17 0 0 0 0 0 0 0 0 17 0 0 0 0 0 0 0 0 17 0 0 0 0 0 0 0 0 18 Count of FFT xz slabs assigned to each task: 0 0 0 0 0 0 0 0 0 18 0 0 0 0 0 0 0 0 17 0 0 0 0 0 0 0 0 17 0 0 0 0 0 0 0 0 17 0 0 0 0 0 0 0 0 17 0 0 0 0 0 0 0 0 17 0 0 0 0 0 0 0 0 17 First FFT Slab Distribution Based on Actual Workload: FFT slabs assigned to 13 tasks Maximum of 10 xy slabs per task Maximum of 10 zx slabs per task Count of FFT xy slabs assigned to each task: 0 0 0 0 9 0 0 0 0 9 0 0 0 0 9 0 0 0 0 9 0 0 0 0 9 0 0 0 0 9 0 0 0 0 9 0 0 0 0 9 0 0 0 0 9 0 0 0 0 9 0 0 0 0 10 0 0 0 0 10 0 0 0 10 Count of FFT xz slabs assigned to each task: 0 0 0 0 10 0 0 0 0 10 0 0 0 0 10 0 0 0 0 9 0 0 0 0 9 0 0 0 0 9 0 0 0 0 9 0 0 0 0 9 0 0 0 0 9 0 0 0 0 9 0 0 0 0 9 0 0 0 0 9 0 0 0 9 Image Distribution at run step 299: Count of images assigned to each task: 2220 2449 2573 2415 131 2231 2506 2443 2468 122 2531 2471 2551 129 2516 2546 2598 2541 121 2623 2307 2639 139 2624 2592 2632 2595 118 2622 2577 2620 39 2653 2611 2652 2637 48 2625 2583 2622 2598 35 2610 2630 2617 45 2606 2630 2611 2592 23 2609 2584 2322 50 2586 2521 2479 2603 48 2422 2470 2560 34 Atom Distribution No. 5 at run step 308: Count of atoms assigned to each task: 2219 2448 2571 2415 129 2230 2505 2442 2466 120 2529 2475 2550 129 2517 2547 2598 2541 120 2625 2306 2637 138 2625 2595 2631 2595 117 2625 2580 2619 39 2655 2613 2655 2637 48 2625 2583 2622 2598 33 2613 2631 2616 45 2604 2628 2610 2592 21 2607 2583 2322 48 2589 2526 2481 2601 48 2421 2475 2559 33 Atom Distribution No. 6 at run step 23279: Count of atoms assigned to each task: 2231 2457 2586 2427 129 2214 2505 2424 2449 126 2535 2454 2547 132 2496 2535 2595 2517 129 2607 2306 2610 147 2607 2586 2592 2586 132 2628 2586 2607 45 2634 2646 2619 2616 63 2622 2577 2604 2589 42 2607 2601 2625 57 2592 2628 2622 2595 39 2634 2604 2337 48 2607 2532 2511 2631 51 2442 2502 2571 30 Atom Distribution No. 7 at run step 47825: Count of atoms assigned to each task: 2234 2460 2565 2424 123 2470 2472 2433 2226 135 2529 2463 2568 135 2478 2553 2586 2508 120 2616 2324 2610 147 2604 2613 2634 2583 135 2622 2568 2595 45 2601 2631 2604 2649 66 2598 2598 2607 2595 42 2613 2604 2631 57 2598 2628 2607 2616 42 2637 2616 2316 48 2601 2535 2496 2616 51 2445 2493 2553 33 Atom Distribution No. 8 at run step 72616: Count of atoms assigned to each task: 2231 2448 2553 2436 126 2218 2505 2436 2478 132 2526 2475 2532 129 2505 2538 2550 2523 123 2589 2309 2592 147 2613 2589 2631 2580 132 2604 2598 2607 45 2628 2631 2637 2625 63 2625 2577 2595 2583 45 2640 2607 2637 60 2634 2619 2631 2607 39 2622 2625 2310 48 2607 2553 2481 2625 48 2454 2475 2544 30 Atom Distribution No. 9 at run step 94784: Count of atoms assigned to each task: 2225 2445 2580 2421 117 2212 2529 2412 2454 132 2538 2442 2538 135 2514 2517 2607 2514 123 2619 2345 2592 147 2634 2586 2598 2583 126 2607 2568 2607 48 2625 2637 2622 2637 63 2628 2589 2607 2604 45 2616 2619 2601 57 2604 2628 2622 2622 39 2613 2595 2340 48 2601 2532 2502 2631 48 2439 2493 2550 33 Atom Distribution No. 10 at run step 119538: Count of atoms assigned to each task: 2225 2451 2565 2430 123 2224 2499 2421 2451 126 2535 2436 2544 129 2520 2490 2574 2535 126 2598 2324 2601 150 2601 2589 2619 2571 138 2622 2604 2622 51 2646 2643 2670 2649 66 2634 2610 2592 2607 45 2637 2601 2637 63 2622 2622 2637 2616 39 2610 2610 2313 45 2577 2517 2487 2580 51 2433 2478 2541 33 Atom Distribution No. 11 at run step 143475: Count of atoms assigned to each task: 2231 2454 2559 2424 114 2233 2493 2427 2445 132 2532 2466 2511 135 2547 2490 2556 2553 132 2592 2333 2592 144 2604 2613 2583 2598 138 2628 2601 2598 51 2655 2637 2640 2646 69 2598 2625 2577 2580 42 2610 2616 2610 60 2610 2640 2634 2613 42 2619 2598 2331 45 2592 2526 2505 2613 51 2448 2481 2553 30 Atom Distribution No. 12 at run step 169519: Count of atoms assigned to each task: 2246 2466 2562 2448 126 2242 2502 2424 2475 126 2520 2457 2574 138 2523 2484 2592 2499 123 2586 2315 2571 144 2601 2586 2589 2592 141 2625 2580 2601 48 2649 2598 2628 2646 72 2601 2598 2589 2610 51 2604 2580 2628 66 2604 2625 2625 2631 42 2616 2616 2313 48 2619 2535 2502 2616 54 2466 2490 2547 30 Atom Distribution No. 13 at run step 194080: Count of atoms assigned to each task: 2231 2490 2568 2424 135 2242 2499 2418 2460 129 2532 2436 2538 138 2529 2499 2586 2529 132 2613 2315 2601 147 2622 2580 2610 2559 132 2607 2583 2598 45 2646 2628 2643 2643 69 2610 2625 2577 2613 51 2628 2589 2628 66 2619 2637 2628 2577 33 2643 2583 2319 42 2580 2529 2490 2604 51 2427 2496 2571 33 Atom Distribution No. 14 at run step 219901: Count of atoms assigned to each task: 2228 2430 2547 2436 108 2212 2514 2427 2466 126 2544 2451 2535 126 2532 2541 2595 2535 126 2625 2289 2583 135 2649 2546 2613 2613 129 2610 2589 2598 42 2658 2640 2646 2646 63 2619 2625 2583 2625 48 2628 2607 2610 54 2616 2610 2625 2595 30 2619 2616 2328 42 2592 2535 2493 2613 48 2448 2466 2553 24 Atom Distribution No. 15 at run step 243812: Count of atoms assigned to each task: 2213 2445 2574 2415 108 2218 2520 2412 2457 135 2529 2454 2547 135 2523 2532 2604 2559 129 2622 2567 2601 141 2574 2298 2622 2598 132 2613 2589 2607 45 2655 2628 2640 2634 66 2628 2613 2592 2571 45 2643 2604 2622 54 2619 2610 2646 2583 33 2631 2625 2322 42 2604 2538 2490 2604 45 2439 2481 2547 33 Atom Distribution No. 16 at run step 268841: Count of atoms assigned to each task: 2210 2445 2556 2415 102 2215 2529 2424 2466 135 2535 2442 2553 132 2517 2520 2628 2547 126 2607 2348 2556 135 2634 2544 2637 2619 135 2598 2607 2616 48 2649 2625 2655 2643 66 2628 2637 2589 2595 45 2622 2631 2634 57 2601 2616 2616 2568 27 2625 2583 2337 45 2589 2529 2505 2595 45 2439 2472 2529 27 Atom Distribution No. 17 at run step 292645: Count of atoms assigned to each task: 2198 2469 2556 2418 111 2215 2520 2415 2439 129 2538 2463 2553 132 2529 2511 2607 2550 126 2610 2333 2544 135 2622 2544 2601 2613 138 2622 2592 2622 42 2652 2604 2643 2637 66 2610 2640 2571 2595 42 2628 2607 2652 57 2613 2619 2640 2589 30 2622 2646 2340 42 2601 2523 2514 2598 45 2418 2508 2529 27 Atom Distribution No. 18 at run step 313358: Count of atoms assigned to each task: 2216 2454 2571 2415 120 2232 2502 2424 2464 135 2523 2445 2541 129 2526 2493 2568 2535 132 2580 2294 2565 144 2598 2556 2637 2604 144 2643 2586 2604 45 2649 2628 2640 2673 69 2586 2646 2589 2577 48 2634 2616 2631 63 2613 2631 2634 2559 36 2649 2589 2334 48 2601 2541 2499 2622 54 2451 2463 2571 36 Atom Distribution No. 19 at run step 335031: Count of atoms assigned to each task: 2240 2457 2580 2442 123 2505 2490 2433 2254 129 2523 2466 2556 129 2526 2484 2583 2556 126 2583 2315 2622 141 2541 2583 2589 2589 132 2601 2565 2610 39 2646 2607 2649 2649 69 2604 2634 2601 2601 48 2628 2625 2625 60 2595 2658 2619 2598 30 2643 2589 2328 42 2574 2523 2499 2589 45 2451 2493 2544 27 Atom Distribution No. 20 at run step 358570: Count of atoms assigned to each task: 2222 2445 2571 2442 132 2467 2490 2433 2220 129 2538 2442 2541 129 2511 2481 2577 2538 126 2586 2345 2595 147 2598 2604 2601 2622 138 2637 2580 2646 48 2643 2613 2658 2643 72 2604 2631 2574 2598 48 2616 2604 2613 60 2601 2619 2622 2571 33 2619 2625 2331 48 2568 2550 2493 2607 51 2448 2466 2562 33 Atom Distribution No. 21 at run step 385324: Count of atoms assigned to each task: 2234 2445 2565 2421 132 2215 2502 2436 2463 123 2526 2454 2559 126 2544 2514 2574 2571 126 2613 2306 2604 138 2607 2550 2601 2607 132 2610 2589 2604 45 2643 2607 2649 2619 66 2613 2607 2592 2592 45 2628 2616 2619 60 2640 2616 2595 2637 33 2586 2613 2316 45 2586 2541 2496 2643 51 2448 2484 2559 24 Atom Distribution No. 22 at run step 412214: Count of atoms assigned to each task: 2231 2457 2580 2445 129 2236 2523 2433 2466 126 2535 2445 2550 141 2529 2490 2583 2520 123 2622 2322 2598 141 2625 2561 2622 2643 135 2613 2589 2640 51 2655 2634 2643 2625 66 2601 2607 2556 2577 42 2604 2583 2613 57 2601 2610 2604 2604 39 2595 2607 2310 45 2616 2520 2493 2634 51 2433 2478 2565 33 Atom Distribution No. 23 at run step 434401: Count of atoms assigned to each task: 2231 2460 2586 2424 129 2212 2523 2430 2448 132 2532 2460 2562 138 2508 2517 2577 2517 126 2604 2567 2583 144 2580 2301 2628 2625 135 2622 2622 2610 48 2634 2625 2637 2640 66 2604 2601 2583 2553 42 2595 2613 2589 54 2622 2634 2628 2619 39 2604 2628 2325 51 2616 2550 2490 2619 51 2439 2487 2550 36 Atom Distribution No. 24 at run step 457023: Count of atoms assigned to each task: 2237 2481 2571 2421 135 2221 2505 2430 2448 132 2535 2451 2514 129 2520 2526 2589 2571 129 2601 2309 2616 144 2562 2580 2631 2592 138 2604 2583 2616 51 2616 2634 2634 2628 69 2619 2628 2568 2622 45 2613 2610 2622 63 2613 2625 2625 2610 39 2592 2595 2313 45 2604 2535 2487 2613 51 2412 2490 2580 33 Atom Distribution No. 25 at run step 481166: Count of atoms assigned to each task: 2228 2460 2589 2412 129 2218 2517 2433 2466 129 2544 2457 2544 132 2523 2535 2592 2553 126 2616 2321 2556 138 2601 2541 2622 2598 129 2610 2586 2610 45 2631 2631 2649 2646 66 2589 2607 2631 2586 42 2643 2604 2619 54 2613 2619 2595 2604 30 2634 2580 2334 45 2619 2517 2499 2631 45 2397 2487 2565 33 Major Routine Parallel Profiling - NonSetup CPU Seconds: D a t a D D N i i o h s n A e S R O T T t B B n d h u t o a r o o g r a n h t s i n n l a k M e a k b d d e l e D r l ------------------------------------------------------------------------------ 0 7058.2 22960.2 22.8 374.0 1459.5 157.212141.2 5.7 44178.8 1 5463.1 25313.7 0.3 0.1 0.1 246.112703.5 6.6 43733.4 2 5180.4 25427.3 0.2 0.1 0.2 226.512789.7 6.6 43631.2 3 5694.6 25263.1 0.3 0.1 0.2 250.012645.0 6.9 43860.3 4 10130.7 22536.1 0.2 0.1 0.1 77.911547.9 7.2 44300.3 5 7093.5 23112.9 21.2 358.1 1391.1 159.612128.3 7.1 44271.8 6 5800.3 25358.8 0.3 0.1 0.1 221.712608.2 6.2 43995.7 7 6029.9 25232.4 0.3 0.1 0.2 216.412545.9 6.7 44031.9 8 5760.6 24968.6 3.6 58.0 225.9 211.012588.7 6.5 43822.9 9 10071.8 22545.8 0.3 0.2 0.2 79.711562.5 7.4 44267.8 10 5357.8 25395.9 0.3 0.1 0.1 220.812703.3 6.6 43684.8 11 5692.0 25298.1 0.3 0.1 0.2 223.312596.3 7.4 43817.7 12 5262.0 25385.2 0.3 0.1 0.1 228.912692.7 6.8 43576.2 13 9976.2 22569.1 0.4 0.1 0.1 78.111566.4 7.7 44198.0 14 5251.0 25369.1 0.2 0.1 0.2 230.212672.6 6.8 43530.2 15 5329.6 25432.9 0.3 0.1 0.1 223.712711.9 6.8 43705.3 16 4990.1 25452.2 0.3 0.1 0.2 231.512781.2 6.4 43461.9 17 5197.0 25369.3 0.2 0.1 0.3 231.312726.3 6.3 43530.7 18 9987.2 22604.9 0.3 0.1 0.2 78.911565.3 7.3 44244.2 19 5097.5 25502.0 0.3 0.1 0.2 231.712802.0 6.2 43639.9 20 6841.9 23123.5 21.6 378.1 1467.4 164.712115.8 6.7 44119.7 21 5667.7 25421.9 0.3 0.1 0.2 227.712631.8 6.1 43955.6 22 10003.2 22590.0 0.3 0.1 0.2 77.311565.4 7.0 44243.5 23 5679.3 25430.2 0.2 0.1 0.2 229.712668.6 6.1 44014.5 24 5413.5 25208.0 2.7 38.5 149.7 228.512688.5 6.7 43736.1 25 5242.4 25476.7 0.3 0.1 0.2 233.612771.9 6.7 43731.8 26 5179.9 25492.8 0.2 0.1 0.2 239.412771.0 6.8 43690.3 27 10128.2 22553.0 0.3 0.1 0.2 76.511565.0 7.9 44331.1 28 5145.4 25489.1 0.2 0.1 0.1 239.112782.7 6.8 43663.7 29 5231.0 25470.6 0.3 0.1 0.2 229.612796.8 6.7 43735.2 30 5101.6 25479.4 0.2 0.1 0.2 237.512783.7 7.0 43609.7 31 10303.3 22510.7 0.3 0.1 0.1 72.411522.6 8.0 44417.5 32 4362.5 25590.2 0.3 0.1 0.2 288.913000.9 6.5 43249.7 33 4382.9 25584.3 0.3 0.1 0.2 287.113029.1 6.4 43290.3 34 4387.7 25571.9 0.3 0.1 0.2 287.812990.2 7.0 43245.2 35 4460.9 25600.4 0.3 0.1 0.2 288.013005.0 7.3 43362.2 36 10159.4 22517.7 0.3 0.1 0.1 75.011533.5 7.5 44293.7 37 5159.3 25475.6 0.3 0.1 0.2 233.212776.8 6.4 43651.8 38 5143.0 25469.8 0.3 0.1 0.2 234.012791.5 7.0 43645.9 39 5258.2 25479.6 0.2 0.1 0.1 231.712786.6 6.7 43763.3 40 5133.3 25476.6 0.3 0.1 0.1 229.712778.9 6.5 43625.5 41 10224.8 22508.3 0.3 0.1 0.1 74.311521.5 7.8 44337.2 42 5130.3 25474.7 0.3 0.1 0.1 239.112786.1 6.7 43637.4 43 5188.2 25495.5 0.2 0.1 0.1 231.012794.0 7.1 43716.3 44 5042.9 25487.2 0.2 0.1 0.2 235.012802.5 7.4 43575.5 45 10270.6 22592.8 0.3 0.1 0.1 75.111528.5 7.8 44475.3 46 5016.8 25455.0 0.2 0.1 0.2 233.012792.9 6.7 43504.8 47 5134.3 25477.4 0.3 0.1 0.2 231.112806.3 7.1 43656.7 48 5054.8 25482.2 0.3 0.1 0.2 234.612795.2 7.0 43574.3 49 5095.1 25478.7 0.3 0.1 0.1 231.812790.2 7.0 43603.1 50 10233.1 22515.1 0.3 0.1 0.1 73.511514.0 8.0 44344.3 51 5149.0 25499.8 0.2 0.1 0.2 234.912801.8 6.9 43692.9 52 5501.7 25413.8 0.2 0.1 0.1 232.112646.0 7.0 43801.0 53 7147.3 22816.0 24.7 418.5 1641.7 156.212067.6 7.8 44279.9 54 10265.1 22488.1 0.3 0.1 0.1 72.311511.3 7.9 44345.1 55 5910.4 25424.9 0.2 0.1 0.2 235.512621.5 6.9 44199.6 56 5424.4 25382.2 0.4 0.1 0.2 231.912726.1 6.9 43772.0 57 5527.5 25355.7 0.3 0.1 0.2 225.612731.9 6.4 43847.5 58 5178.9 25499.9 0.3 0.1 0.2 232.512795.2 6.9 43713.9 59 10309.0 22529.9 0.3 0.1 0.2 72.011496.0 7.8 44415.3 60 5593.4 25269.3 0.3 0.1 0.2 221.912635.3 6.8 43727.4 61 5598.6 25317.7 0.2 0.1 0.1 222.512573.6 7.5 43720.3 62 5279.1 25451.4 0.3 0.1 0.2 212.012712.5 6.9 43662.5 63 10368.0 22480.1 0.2 0.1 0.1 73.511493.0 8.1 44423.1 ------------------------------------------------------------------------------ avg 6444.6 24640.7 1.8 25.5 99.1 195.612443.4 7.0 43857.6 min 4362.5 22480.1 0.2 0.1 0.1 72.011493.0 5.7 43245.2 max 10368.0 25600.4 24.7 418.5 1641.7 288.913029.1 8.1 44475.3 std 2043.4 1258.6 5.4 92.7 361.4 67.8 512.5 0.5 325.7 ------------------------------------------------------------------------------ PME NonBond Parallel Profiling - NonSetup CPU Seconds: D P i R a r e L i e c o r c i a T T l t p d o a i F F B t s s r r a a k t c c l l ------------------------------------------------- 0 3401.7 19558.2 0.0 155.1 23115.0 1 3634.6 21678.7 0.0 156.4 25469.6 2 3764.5 21662.5 0.0 155.1 25582.2 3 3627.9 21634.6 0.0 163.9 25426.4 4 1240.7 2404.0 18890.9 156.5 22692.2 5 3421.8 19690.8 0.0 157.2 23269.8 6 3739.2 21619.3 0.0 156.6 25515.1 7 3636.0 21596.2 0.0 162.9 25395.0 8 3628.3 21339.8 0.0 152.4 25120.5 9 1257.8 2433.5 18854.1 155.9 22701.3 10 3754.3 21641.1 0.0 155.8 25551.2 11 3679.9 21617.9 0.0 162.7 25460.5 12 3729.0 21655.7 0.0 154.1 25538.8 13 1273.0 2504.0 18791.7 157.1 22725.8 14 3733.0 21635.4 0.3 154.6 25523.3 15 3767.0 21665.5 0.0 163.1 25595.6 16 3795.0 21656.9 0.0 154.9 25606.8 17 3730.7 21638.3 0.0 156.8 25525.8 18 1264.6 2445.4 18894.3 156.3 22760.6 19 3817.2 21684.1 0.3 162.8 25664.5 20 3523.3 19599.7 0.0 155.7 23278.8 21 3778.1 21643.4 0.0 156.1 25577.6 22 1285.0 2565.5 18739.0 156.0 22745.5 23 3811.8 21617.9 0.0 163.2 25592.9 24 3760.8 21446.5 0.3 153.9 25361.6 25 3800.7 21675.7 0.0 156.2 25632.5 26 3831.8 21660.7 0.0 156.1 25648.6 27 1269.3 2467.8 18815.5 164.5 22717.1 28 3812.5 21676.3 0.0 153.9 25642.7 29 3798.0 21671.9 0.3 158.0 25628.2 30 3821.8 21657.2 0.0 152.6 25631.6 31 1179.9 1820.5 19509.9 163.9 22674.3 32 3842.2 21747.7 0.0 153.0 25742.8 33 3847.0 21736.8 0.0 156.0 25739.8 34 3838.5 21732.7 0.3 153.2 25724.8 35 3854.3 21745.8 0.0 162.0 25762.0 36 1209.9 2004.7 19302.6 156.4 22673.5 37 3811.9 21663.3 0.0 156.7 25631.9 38 3798.2 21671.2 0.0 155.1 25624.4 39 3826.9 21651.9 0.3 163.3 25642.5 40 3800.7 21675.4 0.0 153.5 25629.6 41 1169.0 1771.1 19567.8 156.6 22664.5 42 3794.0 21680.4 0.0 155.3 25629.7 43 3829.6 21665.5 0.0 162.9 25658.0 44 3809.3 21677.2 0.3 154.2 25641.0 45 1182.1 1884.3 19525.8 159.4 22751.7 46 3804.2 21650.5 0.0 152.7 25607.4 47 3808.0 21669.1 0.0 162.6 25639.7 48 3803.2 21678.6 0.0 154.6 25636.4 49 3811.9 21666.0 0.3 157.1 25635.3 50 1164.1 1727.7 19622.9 156.2 22670.9 51 3813.8 21685.6 0.0 163.1 25662.5 52 3791.0 21622.4 0.0 154.7 25568.1 53 3482.9 19332.7 0.0 157.7 22973.3 54 1173.8 1788.0 19525.8 155.9 22643.6 55 3792.8 21631.8 0.0 164.3 25588.8 56 3741.4 21640.4 0.0 154.9 25536.8 57 3708.9 21646.3 0.0 158.0 25513.1 58 3814.8 21684.6 0.0 153.7 25653.2 59 1187.7 1897.3 19444.4 164.5 22694.0 60 3653.8 21615.1 0.0 154.8 25423.7 61 3692.1 21625.3 0.0 156.7 25474.0 62 3777.0 21673.9 0.0 156.0 25607.0 63 1154.0 1715.9 19609.8 164.1 22643.7 ------------------------------------------------- avg 3193.1 17242.6 4204.6 157.5 24797.8 -------------------------------------------------