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 300: Count of images assigned to each task: 2210 2470 2578 2417 133 2195 2539 2453 2484 128 2488 2464 2542 121 2492 2524 2579 2529 122 2613 2330 2573 148 2595 2575 2593 2590 127 2623 2603 2609 44 2638 2634 2633 2651 59 2632 2609 2617 2627 39 2599 2626 2615 54 2633 2633 2617 2597 35 2622 2577 2322 48 2615 2533 2479 2612 50 2399 2476 2597 36 Atom Distribution No. 5 at run step 307: Count of atoms assigned to each task: 2210 2472 2577 2415 132 2197 2538 2451 2484 126 2487 2466 2541 120 2490 2526 2577 2529 120 2619 2336 2571 147 2595 2574 2595 2589 126 2622 2607 2607 42 2637 2634 2634 2649 57 2637 2616 2619 2625 39 2598 2625 2613 54 2631 2637 2628 2595 33 2622 2577 2322 48 2616 2532 2478 2610 48 2397 2475 2595 36 Atom Distribution No. 6 at run step 25603: Count of atoms assigned to each task: 2228 2460 2571 2412 126 2185 2544 2424 2496 132 2496 2448 2535 129 2517 2484 2565 2529 126 2580 2313 2591 144 2586 2595 2637 2616 138 2610 2640 2604 54 2643 2616 2634 2619 75 2601 2598 2607 2616 54 2586 2610 2622 63 2613 2607 2628 2592 42 2631 2607 2331 54 2625 2532 2511 2601 51 2418 2481 2592 30 Atom Distribution No. 7 at run step 49810: Count of atoms assigned to each task: 2225 2457 2547 2421 129 2194 2535 2421 2490 129 2511 2430 2538 129 2520 2493 2595 2544 132 2610 2594 2331 147 2634 2601 2613 2598 123 2619 2610 2604 48 2649 2613 2637 2640 66 2610 2610 2610 2583 39 2634 2628 2625 57 2625 2622 2625 2586 36 2613 2583 2322 45 2634 2511 2502 2592 48 2406 2487 2565 30 Atom Distribution No. 8 at run step 74654: Count of atoms assigned to each task: 2210 2451 2565 2421 117 2179 2550 2424 2466 126 2547 2418 2550 135 2544 2514 2586 2559 129 2619 2306 2613 144 2616 2580 2622 2574 126 2607 2628 2598 45 2625 2637 2634 2637 63 2607 2598 2604 2595 45 2628 2589 2634 54 2610 2619 2640 2565 39 2640 2574 2322 51 2661 2508 2502 2622 51 2385 2484 2583 30 Atom Distribution No. 9 at run step 97050: Count of atoms assigned to each task: 2201 2439 2562 2430 117 2182 2538 2424 2481 132 2523 2433 2535 129 2523 2481 2583 2526 120 2583 2324 2580 147 2625 2592 2625 2595 135 2619 2643 2610 51 2634 2625 2628 2655 72 2601 2631 2592 2616 48 2610 2622 2643 60 2604 2604 2619 2586 36 2613 2592 2328 51 2634 2541 2502 2622 54 2406 2478 2586 24 Atom Distribution No. 10 at run step 122362: Count of atoms assigned to each task: 2213 2475 2556 2430 120 2188 2532 2433 2484 129 2526 2430 2556 132 2511 2505 2589 2571 123 2622 2345 2616 147 2613 2607 2655 2592 129 2616 2616 2652 48 2619 2640 2640 2631 72 2649 2628 2595 2610 45 2574 2604 2592 54 2592 2628 2595 2568 36 2637 2586 2304 42 2616 2517 2475 2589 42 2385 2496 2556 27 Atom Distribution No. 11 at run step 146315: Count of atoms assigned to each task: 2198 2457 2571 2412 114 2179 2553 2427 2475 129 2544 2430 2547 129 2508 2511 2601 2529 129 2637 2327 2613 153 2628 2583 2616 2637 135 2583 2631 2598 51 2619 2664 2616 2640 72 2607 2613 2592 2610 48 2586 2595 2616 60 2616 2610 2634 2571 39 2637 2568 2316 45 2625 2517 2481 2628 51 2400 2475 2589 30 Atom Distribution No. 12 at run step 170414: Count of atoms assigned to each task: 2231 2454 2565 2424 111 2191 2541 2415 2478 132 2547 2421 2538 132 2538 2499 2589 2532 129 2622 2327 2574 141 2586 2550 2622 2607 129 2607 2637 2628 51 2652 2658 2649 2643 69 2622 2628 2592 2610 48 2637 2580 2610 57 2625 2619 2625 2571 39 2619 2580 2319 45 2604 2535 2487 2595 48 2421 2487 2550 33 Atom Distribution No. 13 at run step 193542: Count of atoms assigned to each task: 2222 2460 2562 2433 123 2182 2532 2430 2478 129 2532 2421 2541 126 2526 2520 2586 2532 129 2622 2306 2580 138 2619 2574 2610 2604 126 2601 2622 2592 45 2649 2640 2625 2628 63 2616 2637 2568 2625 42 2628 2574 2616 54 2610 2622 2601 2577 33 2658 2556 2340 48 2646 2532 2505 2628 51 2427 2490 2586 27 Atom Distribution No. 14 at run step 217332: Count of atoms assigned to each task: 2216 2472 2553 2430 129 2212 2517 2451 2499 126 2526 2445 2544 129 2520 2499 2601 2553 123 2631 2297 2610 135 2628 2565 2628 2616 123 2607 2625 2613 42 2667 2634 2643 2643 60 2628 2628 2574 2631 39 2607 2604 2610 54 2607 2637 2604 2583 33 2583 2586 2289 39 2610 2517 2487 2607 45 2409 2493 2568 21 Atom Distribution No. 15 at run step 240076: Count of atoms assigned to each task: 2213 2421 2571 2430 120 2185 2529 2433 2484 129 2511 2436 2541 132 2505 2502 2589 2556 132 2598 2333 2607 147 2619 2577 2649 2625 132 2628 2625 2613 48 2646 2625 2625 2619 66 2622 2607 2568 2631 48 2625 2580 2598 60 2628 2616 2610 2586 39 2625 2586 2325 48 2625 2547 2493 2598 51 2421 2463 2577 27 Atom Distribution No. 16 at run step 262840: Count of atoms assigned to each task: 2243 2472 2556 2442 123 2203 2544 2430 2505 126 2517 2430 2571 129 2517 2508 2610 2538 123 2613 2267 2586 129 2613 2532 2607 2607 120 2589 2634 2616 39 2628 2616 2643 2631 60 2607 2634 2589 2613 42 2631 2601 2646 54 2607 2637 2634 2598 33 2640 2577 2331 39 2613 2532 2481 2598 42 2427 2490 2571 21 Atom Distribution No. 17 at run step 283584: Count of atoms assigned to each task: 2216 2442 2559 2439 111 2173 2547 2427 2481 135 2544 2421 2535 129 2505 2514 2601 2550 126 2610 2318 2622 138 2625 2544 2622 2613 123 2622 2607 2625 48 2643 2628 2658 2622 66 2634 2622 2601 2598 42 2607 2613 2610 54 2628 2601 2631 2595 39 2607 2610 2310 45 2610 2520 2478 2601 48 2406 2487 2589 30 Atom Distribution No. 18 at run step 307712: Count of atoms assigned to each task: 2216 2445 2571 2433 117 2185 2541 2430 2481 126 2538 2427 2520 123 2538 2517 2586 2544 129 2589 2330 2580 141 2616 2610 2622 2595 129 2628 2625 2601 45 2646 2652 2598 2661 66 2616 2619 2631 2583 39 2616 2622 2616 54 2607 2610 2628 2601 33 2589 2604 2331 39 2604 2535 2481 2607 45 2412 2478 2583 21 Atom Distribution No. 19 at run step 328172: Count of atoms assigned to each task: 2222 2433 2559 2433 105 2173 2550 2424 2454 120 2541 2433 2484 126 2535 2505 2583 2535 120 2592 2334 2570 141 2643 2601 2655 2616 120 2619 2622 2619 39 2640 2634 2643 2658 63 2622 2646 2595 2595 33 2634 2622 2619 54 2619 2640 2628 2589 30 2601 2562 2307 42 2619 2565 2481 2622 42 2433 2460 2580 21 Atom Distribution No. 20 at run step 352495: Count of atoms assigned to each task: 2213 2463 2568 2406 111 2185 2556 2424 2475 126 2532 2427 2526 132 2547 2523 2598 2553 126 2610 2564 2322 138 2613 2607 2601 2619 126 2610 2655 2607 42 2634 2658 2631 2643 63 2598 2613 2607 2589 39 2634 2598 2646 54 2583 2598 2598 2589 30 2583 2559 2337 45 2619 2529 2511 2619 48 2433 2502 2586 24 Atom Distribution No. 21 at run step 381128: Count of atoms assigned to each task: 2228 2451 2562 2433 123 2194 2547 2454 2478 126 2538 2421 2544 123 2538 2463 2583 2544 123 2580 2327 2589 138 2589 2601 2613 2601 126 2625 2628 2616 48 2649 2625 2625 2625 66 2613 2616 2607 2631 45 2595 2616 2616 60 2616 2625 2610 2604 36 2607 2553 2355 48 2625 2544 2496 2613 48 2436 2460 2562 24 Atom Distribution No. 22 at run step 406372: Count of atoms assigned to each task: 2246 2457 2562 2406 132 2191 2529 2409 2463 129 2517 2427 2517 132 2502 2487 2562 2523 129 2607 2328 2594 153 2643 2559 2658 2613 135 2604 2655 2613 51 2667 2613 2652 2634 69 2595 2628 2604 2598 48 2595 2604 2592 60 2601 2616 2616 2598 42 2595 2580 2328 54 2637 2547 2493 2634 51 2412 2490 2586 33 Atom Distribution No. 23 at run step 431386: Count of atoms assigned to each task: 2213 2433 2565 2427 111 2182 2553 2415 2460 126 2538 2421 2547 129 2517 2490 2583 2547 126 2595 2591 2346 144 2637 2535 2625 2613 129 2580 2640 2595 45 2649 2655 2643 2646 72 2628 2640 2625 2592 45 2661 2607 2622 57 2625 2613 2634 2616 39 2592 2586 2316 45 2631 2517 2511 2574 45 2409 2472 2553 27 Atom Distribution No. 24 at run step 452740: Count of atoms assigned to each task: 2237 2448 2571 2424 129 2194 2547 2430 2511 126 2511 2436 2565 129 2523 2499 2580 2553 126 2619 2336 2607 147 2610 2586 2616 2553 132 2583 2631 2604 42 2634 2622 2631 2631 66 2613 2625 2601 2607 45 2625 2601 2619 57 2586 2619 2613 2619 39 2598 2586 2316 48 2631 2547 2487 2598 45 2421 2487 2556 27 Atom Distribution No. 25 at run step 474474: Count of atoms assigned to each task: 2234 2457 2556 2436 141 2203 2529 2412 2499 132 2508 2436 2550 135 2517 2502 2580 2541 135 2610 2303 2598 147 2595 2538 2595 2598 129 2559 2616 2577 45 2631 2631 2628 2664 72 2598 2634 2607 2592 48 2619 2625 2613 60 2610 2631 2634 2610 45 2613 2592 2331 51 2631 2535 2496 2619 51 2409 2490 2589 33 Atom Distribution No. 26 at run step 498416: Count of atoms assigned to each task: 2240 2451 2571 2424 123 2182 2541 2433 2472 135 2538 2415 2538 129 2493 2526 2580 2520 129 2589 2315 2568 147 2607 2562 2604 2619 138 2589 2607 2622 51 2640 2664 2631 2640 78 2616 2607 2607 2622 57 2616 2622 2637 72 2613 2643 2601 2613 48 2586 2574 2322 48 2619 2526 2478 2601 51 2442 2475 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 7032.8 22963.4 22.6 371.5 1464.3 155.512136.8 6.4 44153.2 1 5468.5 25315.0 0.3 0.1 0.2 255.112692.7 7.2 43739.0 2 5159.2 25424.9 0.3 0.1 0.2 234.012787.1 6.9 43612.7 3 5648.3 25262.2 0.3 0.1 0.2 238.412674.4 6.9 43830.8 4 10087.1 22532.5 0.2 0.1 0.1 77.011548.5 7.2 44252.7 5 7371.2 22753.8 24.1 413.8 1624.1 149.812069.6 6.8 44413.2 6 5747.6 25356.8 0.3 0.1 0.2 225.812594.0 6.2 43930.8 7 6004.5 25251.0 0.2 0.1 0.1 215.512567.0 6.8 44045.2 8 5477.7 25327.8 0.3 0.0 0.1 223.612689.7 6.4 43725.6 9 10070.8 22538.8 0.4 0.1 0.2 78.411562.5 7.5 44258.6 10 5276.7 25405.4 0.2 0.1 0.1 218.512725.9 6.7 43633.6 11 5723.8 25307.2 0.3 0.1 0.1 222.112598.5 7.2 43859.2 12 5245.5 25377.8 0.3 0.1 0.1 226.712686.5 7.1 43544.1 13 9954.5 22551.4 0.3 0.1 0.2 78.211563.2 7.8 44155.9 14 5250.6 25364.3 0.3 0.1 0.2 230.512663.0 6.9 43515.8 15 5351.0 25426.6 0.3 0.1 0.1 222.312697.9 6.7 43704.9 16 4933.3 25449.0 0.2 0.1 0.1 231.412763.6 6.1 43383.8 17 5091.3 25363.2 0.3 0.1 0.1 232.412719.6 6.1 43413.0 18 9987.0 22634.1 0.3 0.1 0.2 78.511565.2 6.7 44272.2 19 5081.3 25504.5 0.3 0.1 0.2 229.412795.7 5.8 43617.2 20 6802.2 23255.6 20.8 356.6 1377.4 168.012126.6 6.8 44114.0 21 5898.8 25043.6 3.8 61.2 238.6 220.612525.6 6.6 43998.6 22 9982.4 22575.8 0.3 0.1 0.2 77.411563.2 7.3 44206.7 23 5717.5 25426.8 0.2 0.1 0.2 224.912653.2 6.6 44029.6 24 5198.6 25439.8 0.3 0.1 0.2 235.612759.7 6.6 43640.8 25 5115.0 25491.2 0.3 0.0 0.2 236.212800.4 6.9 43650.3 26 5079.9 25501.5 0.3 0.1 0.1 236.412791.5 7.2 43617.0 27 10121.4 22563.4 0.3 0.1 0.2 75.811561.2 8.0 44330.4 28 5106.7 25473.4 0.2 0.1 0.2 230.812791.4 6.9 43609.7 29 5088.4 25461.5 0.2 0.1 0.2 231.312803.4 7.0 43592.2 30 5072.6 25479.5 0.2 0.1 0.1 232.812786.7 7.0 43579.1 31 10301.6 22562.1 0.3 0.1 0.2 72.311526.6 7.8 44471.0 32 4327.2 25595.9 0.3 0.1 0.2 292.113001.5 6.4 43223.7 33 4382.8 25541.8 0.3 0.1 0.2 293.012992.3 6.4 43216.9 34 4332.1 25570.7 0.3 0.1 0.2 285.712996.0 7.1 43192.2 35 4381.6 25625.0 0.3 0.1 0.2 281.013058.2 6.7 43353.2 36 10138.4 22546.7 0.3 0.1 0.2 76.411532.2 7.3 44301.7 37 5055.5 25474.3 0.3 0.1 0.2 236.812784.0 6.2 43557.4 38 5081.4 25466.7 0.3 0.1 0.2 236.212798.2 6.7 43589.8 39 5175.3 25475.1 0.2 0.1 0.1 231.212792.5 6.9 43681.5 40 5135.1 25463.8 0.3 0.1 0.1 233.012777.6 6.7 43616.7 41 10196.1 22519.0 0.3 0.1 0.1 73.911521.5 7.7 44318.7 42 5117.4 25480.3 0.3 0.1 0.1 237.412787.5 6.6 43629.7 43 5216.6 25496.3 0.3 0.1 0.2 230.712789.8 7.1 43741.1 44 5071.4 25479.8 0.3 0.1 0.2 235.212781.7 7.1 43575.8 45 10231.2 22591.2 0.3 0.1 0.2 75.411529.0 7.8 44435.1 46 5002.7 25458.8 0.3 0.1 0.2 232.812793.9 6.8 43495.4 47 5116.5 25482.5 0.3 0.1 0.2 228.912804.3 7.3 43639.9 48 5068.1 25481.9 0.4 0.1 0.2 238.012777.9 7.2 43573.8 49 5062.4 25479.0 0.2 0.1 0.1 230.912801.6 7.0 43581.4 50 10158.5 22488.9 0.3 0.1 0.1 73.411510.6 8.2 44240.2 51 5154.1 25497.4 0.3 0.1 0.1 229.412808.5 7.1 43697.0 52 5549.9 25415.6 0.2 0.1 0.2 221.312655.5 7.0 43849.7 53 7132.1 22810.1 24.2 419.6 1643.6 154.912065.1 7.7 44257.3 54 10268.5 22489.1 0.2 0.1 0.1 74.211510.3 8.2 44350.8 55 5839.1 25430.6 0.2 0.1 0.2 227.312604.6 7.5 44109.7 56 5371.2 25378.6 0.2 0.1 0.1 229.312729.3 7.7 43716.7 57 5502.7 25358.2 0.2 0.1 0.2 225.212728.6 6.9 43822.2 58 5144.1 25498.6 0.3 0.1 0.2 229.812782.1 7.7 43662.9 59 10263.7 22524.3 0.3 0.1 0.1 72.311508.4 8.3 44377.5 60 5523.5 25285.6 0.3 0.1 0.2 214.212636.3 7.3 43667.4 61 5530.5 25314.2 0.2 0.1 0.2 225.012570.8 7.9 43648.9 62 5182.2 25450.7 0.2 0.1 0.1 216.912715.1 8.0 43573.3 63 10340.6 22487.8 0.3 0.1 0.1 73.711479.4 8.8 44390.8 ------------------------------------------------------------------------------ avg 6414.1 24641.3 1.7 25.4 99.3 195.012444.0 7.1 43828.0 min 4327.2 22487.8 0.2 0.0 0.1 72.311479.4 5.8 43192.2 max 10340.6 25625.0 24.2 419.6 1643.6 293.013058.2 8.8 44471.0 std 2052.7 1263.5 5.5 94.8 370.9 67.7 514.8 0.6 340.3 ------------------------------------------------------------------------------ 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 3404.6 19558.4 0.0 155.3 23118.3 1 3634.1 21680.6 0.0 156.5 25471.2 2 3764.5 21659.9 0.0 154.4 25578.8 3 3626.4 21635.3 0.0 163.7 25425.3 4 1237.7 2371.3 18923.1 156.3 22688.4 5 3380.5 19373.0 0.0 159.0 22912.4 6 3737.6 21618.8 0.0 155.0 25511.5 7 3640.6 21610.2 0.0 163.7 25414.5 8 3667.1 21660.4 0.0 155.1 25482.6 9 1257.7 2417.1 18863.5 157.8 22696.2 10 3756.8 21648.2 0.0 155.9 25560.9 11 3680.1 21626.6 0.0 163.9 25470.6 12 3730.0 21647.5 0.0 154.7 25532.1 13 1267.0 2473.3 18810.5 157.8 22708.7 14 3732.8 21630.8 0.4 154.5 25518.5 15 3763.5 21662.6 0.0 163.9 25590.0 16 3797.3 21651.4 0.0 154.9 25603.6 17 3729.3 21633.6 0.0 155.8 25518.8 18 1260.7 2439.6 18933.2 157.0 22790.4 19 3815.3 21688.5 0.4 162.4 25666.6 20 3534.4 19720.8 0.0 155.8 23410.9 21 3736.0 21307.2 0.0 157.0 25200.2 22 1287.5 2540.3 18747.5 157.0 22732.3 23 3808.9 21617.5 0.0 164.1 25590.5 24 3782.6 21656.5 0.4 154.3 25593.8 25 3803.3 21687.6 0.0 156.4 25647.3 26 3832.4 21668.7 0.0 155.1 25656.2 27 1259.9 2443.9 18859.3 164.4 22727.5 28 3806.1 21667.1 0.0 154.4 25627.5 29 3797.3 21663.5 0.4 156.7 25617.8 30 3826.1 21653.1 0.0 155.2 25634.3 31 1177.4 1803.1 19581.3 165.3 22727.0 32 3850.3 21745.3 0.0 153.2 25748.8 33 3833.5 21707.9 0.0 155.2 25696.6 34 3836.4 21733.6 0.4 153.5 25723.9 35 3859.1 21765.6 0.0 162.1 25786.7 36 1203.7 2003.4 19339.1 155.8 22702.0 37 3812.9 21661.1 0.0 155.8 25629.8 38 3798.8 21667.5 0.0 155.4 25621.8 39 3825.6 21648.9 0.4 163.4 25638.2 40 3796.2 21667.1 0.0 154.4 25617.7 41 1171.0 1776.0 19571.5 156.7 22675.2 42 3797.1 21682.8 0.0 155.8 25635.7 43 3829.8 21666.1 0.0 163.5 25659.4 44 3806.6 21672.5 0.4 154.3 25633.8 45 1181.6 1873.5 19535.5 159.1 22749.8 46 3807.1 21651.2 0.0 153.8 25612.1 47 3815.3 21666.8 0.0 163.0 25645.1 48 3804.8 21676.9 0.0 154.8 25636.5 49 3810.3 21667.9 0.4 157.5 25636.0 50 1163.8 1725.7 19598.9 155.5 22643.9 51 3808.3 21688.8 0.0 163.5 25660.6 52 3786.5 21628.7 0.0 153.9 25569.0 53 3481.8 19327.9 0.0 155.6 22965.3 54 1174.7 1782.6 19531.5 156.9 22645.6 55 3798.6 21631.8 0.0 163.6 25594.0 56 3743.6 21634.7 0.0 154.6 25532.9 57 3707.3 21650.4 0.0 159.0 25516.7 58 3811.8 21686.5 0.0 153.4 25651.6 59 1183.9 1880.8 19459.1 164.2 22688.0 60 3653.0 21631.9 0.0 153.1 25438.1 61 3690.3 21623.5 0.0 155.8 25469.5 62 3781.0 21669.5 0.0 155.9 25606.3 63 1151.7 1687.3 19648.3 164.4 22651.7 ------------------------------------------------- avg 3192.4 17239.1 4209.5 157.7 24798.5 -------------------------------------------------