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 303: Count of images assigned to each task: 2235 2432 2573 2433 128 2182 2549 2425 2456 114 2536 2452 2510 122 2503 2514 2592 2527 113 2597 2308 2620 139 2624 2580 2619 2580 118 2605 2615 2575 38 2635 2638 2631 2652 56 2600 2608 2625 2609 39 2632 2595 2647 52 2616 2616 2642 2573 30 2622 2601 2328 55 2611 2554 2514 2630 54 2456 2447 2585 38 Atom Distribution No. 5 at run step 312: Count of atoms assigned to each task: 2234 2430 2571 2433 126 2182 2550 2427 2454 114 2538 2454 2508 120 2505 2517 2592 2526 111 2598 2306 2619 138 2622 2580 2625 2580 117 2604 2619 2574 36 2634 2643 2634 2652 54 2598 2607 2628 2607 39 2634 2598 2646 51 2619 2616 2640 2571 30 2622 2604 2328 54 2610 2556 2514 2628 54 2454 2451 2583 36 Atom Distribution No. 6 at run step 25891: Count of atoms assigned to each task: 2231 2457 2580 2418 120 2182 2556 2433 2475 129 2541 2442 2553 132 2493 2538 2592 2571 126 2595 2291 2631 147 2631 2571 2610 2565 126 2583 2628 2592 45 2622 2625 2631 2625 66 2604 2574 2616 2619 48 2622 2628 2637 60 2625 2628 2616 2592 33 2628 2607 2307 42 2574 2520 2493 2601 51 2430 2466 2604 27 Atom Distribution No. 7 at run step 50600: Count of atoms assigned to each task: 2249 2454 2577 2430 126 2185 2547 2415 2466 129 2535 2445 2541 132 2505 2526 2613 2538 132 2604 2309 2589 141 2643 2571 2631 2601 135 2598 2634 2598 54 2646 2622 2625 2652 72 2595 2607 2592 2607 48 2598 2592 2601 57 2586 2607 2601 2580 33 2604 2595 2349 48 2589 2535 2523 2610 54 2448 2466 2577 33 Atom Distribution No. 8 at run step 75221: Count of atoms assigned to each task: 2219 2436 2580 2409 114 2179 2562 2430 2481 132 2535 2454 2547 132 2511 2541 2595 2565 129 2559 2333 2577 144 2595 2565 2598 2610 135 2604 2613 2607 54 2631 2622 2658 2655 78 2610 2598 2613 2592 48 2625 2607 2598 60 2610 2628 2601 2610 39 2592 2613 2316 51 2598 2517 2523 2613 54 2439 2436 2592 33 Atom Distribution No. 9 at run step 101659: Count of atoms assigned to each task: 2222 2442 2574 2418 120 2197 2529 2433 2505 135 2517 2463 2550 135 2520 2499 2586 2529 129 2574 2318 2568 144 2631 2592 2607 2595 132 2610 2613 2595 51 2631 2628 2652 2640 78 2607 2613 2589 2613 48 2622 2586 2598 60 2583 2607 2613 2607 39 2595 2613 2343 51 2607 2538 2520 2616 57 2436 2463 2586 33 Atom Distribution No. 10 at run step 125973: Count of atoms assigned to each task: 2216 2445 2565 2439 120 2194 2538 2421 2514 135 2529 2454 2541 126 2508 2526 2565 2556 132 2571 2306 2571 144 2601 2577 2595 2607 132 2610 2622 2592 51 2646 2592 2616 2646 66 2583 2598 2598 2604 45 2649 2598 2643 57 2604 2607 2646 2610 36 2589 2622 2340 51 2595 2547 2520 2625 54 2433 2469 2583 30 Atom Distribution No. 11 at run step 152191: Count of atoms assigned to each task: 2213 2454 2565 2415 108 2194 2547 2412 2481 129 2544 2439 2538 123 2520 2481 2598 2544 126 2607 2348 2574 138 2631 2613 2634 2622 138 2619 2625 2601 45 2634 2637 2655 2613 66 2631 2580 2607 2598 39 2619 2598 2607 51 2610 2589 2616 2616 30 2580 2598 2325 42 2583 2529 2526 2616 51 2436 2481 2583 33 Atom Distribution No. 12 at run step 178533: Count of atoms assigned to each task: 2234 2457 2571 2421 129 2200 2538 2418 2493 132 2526 2433 2538 126 2526 2490 2577 2553 126 2616 2312 2571 141 2601 2571 2607 2616 132 2610 2634 2607 48 2649 2613 2655 2643 66 2613 2592 2625 2619 45 2625 2625 2586 54 2631 2598 2613 2580 30 2598 2586 2340 45 2583 2523 2526 2595 51 2445 2484 2577 36 Atom Distribution No. 13 at run step 202515: Count of atoms assigned to each task: 2225 2469 2562 2427 135 2203 2532 2424 2487 135 2508 2448 2514 132 2517 2529 2565 2553 129 2592 2327 2559 138 2616 2592 2589 2604 135 2613 2613 2607 51 2607 2622 2646 2622 72 2613 2580 2604 2616 48 2610 2598 2613 63 2613 2601 2628 2571 36 2640 2607 2319 48 2619 2517 2538 2607 54 2439 2496 2589 39 Atom Distribution No. 14 at run step 227213: Count of atoms assigned to each task: 2207 2448 2568 2430 117 2182 2520 2445 2445 132 2511 2445 2493 138 2502 2499 2577 2526 129 2583 2346 2561 144 2622 2589 2601 2610 138 2619 2625 2613 54 2661 2646 2622 2649 69 2598 2577 2607 2625 48 2643 2610 2637 63 2616 2607 2634 2574 39 2607 2622 2316 48 2580 2532 2508 2637 57 2427 2475 2613 39 Atom Distribution No. 15 at run step 254373: Count of atoms assigned to each task: 2219 2439 2559 2421 126 2190 2538 2415 2485 129 2541 2439 2526 129 2511 2532 2589 2544 129 2613 2582 2322 144 2601 2565 2592 2613 126 2589 2622 2598 48 2643 2631 2634 2637 66 2634 2607 2607 2622 48 2634 2607 2631 57 2592 2613 2628 2571 33 2646 2601 2337 45 2619 2520 2526 2592 51 2439 2457 2571 30 Atom Distribution No. 16 at run step 275876: Count of atoms assigned to each task: 2234 2460 2580 2436 129 2428 2538 2430 2235 126 2550 2433 2529 132 2496 2541 2610 2559 126 2598 2321 2574 147 2628 2568 2589 2610 126 2580 2622 2604 42 2610 2607 2613 2625 63 2607 2586 2625 2628 42 2616 2616 2610 57 2634 2604 2625 2592 30 2625 2586 2319 42 2583 2544 2523 2604 51 2469 2502 2562 24 Atom Distribution No. 17 at run step 300095: Count of atoms assigned to each task: 2228 2457 2571 2415 120 2182 2532 2430 2475 126 2514 2469 2541 126 2505 2484 2616 2493 120 2607 2330 2583 141 2616 2559 2601 2622 129 2595 2628 2622 45 2631 2643 2637 2622 66 2604 2598 2592 2637 45 2619 2601 2622 57 2601 2631 2619 2577 33 2625 2607 2328 45 2610 2538 2523 2619 54 2433 2487 2586 33 Atom Distribution No. 18 at run step 323884: Count of atoms assigned to each task: 2225 2481 2583 2427 135 2208 2535 2409 2497 129 2523 2427 2544 129 2514 2487 2571 2502 129 2604 2321 2598 147 2583 2586 2577 2601 132 2583 2601 2586 45 2607 2634 2613 2625 66 2619 2586 2613 2625 51 2634 2622 2625 60 2595 2619 2631 2574 39 2628 2622 2328 48 2595 2553 2520 2622 54 2448 2493 2595 42 Atom Distribution No. 19 at run step 347927: Count of atoms assigned to each task: 2237 2439 2559 2424 120 2443 2526 2412 2247 132 2523 2445 2523 135 2538 2487 2568 2568 126 2571 2315 2601 138 2592 2556 2604 2601 129 2586 2619 2625 48 2649 2634 2643 2634 69 2619 2610 2616 2643 51 2607 2613 2607 60 2592 2607 2637 2559 36 2634 2619 2319 48 2598 2538 2541 2595 54 2451 2472 2574 39 Atom Distribution No. 20 at run step 374723: Count of atoms assigned to each task: 2228 2427 2565 2427 99 2182 2544 2421 2469 135 2529 2472 2538 132 2538 2490 2586 2559 126 2622 2321 2604 135 2583 2601 2604 2619 126 2577 2616 2610 42 2637 2625 2625 2643 66 2604 2589 2622 2610 42 2607 2619 2625 57 2598 2634 2622 2619 30 2601 2619 2337 45 2565 2559 2520 2598 48 2457 2451 2574 30 Atom Distribution No. 21 at run step 401994: Count of atoms assigned to each task: 2243 2457 2559 2427 123 2191 2532 2409 2469 132 2544 2436 2559 138 2544 2514 2616 2562 129 2634 2324 2547 141 2610 2556 2589 2604 132 2556 2607 2586 45 2610 2613 2625 2664 72 2613 2607 2619 2622 45 2622 2619 2625 60 2613 2607 2625 2595 33 2589 2598 2310 45 2574 2532 2541 2601 57 2445 2499 2577 33 Atom Distribution No. 22 at run step 428986: Count of atoms assigned to each task: 2213 2466 2577 2421 123 2197 2544 2430 2487 132 2511 2466 2535 129 2493 2517 2565 2532 129 2580 2348 2568 138 2595 2613 2628 2616 135 2598 2631 2613 45 2655 2628 2649 2631 66 2610 2574 2601 2601 42 2610 2619 2619 57 2628 2601 2649 2595 33 2589 2601 2307 45 2604 2520 2508 2622 51 2403 2490 2589 33 Atom Distribution No. 23 at run step 453742: Count of atoms assigned to each task: 2210 2433 2550 2409 120 2221 2535 2421 2487 123 2526 2439 2559 126 2523 2511 2625 2565 123 2604 2360 2574 135 2613 2619 2616 2598 132 2598 2634 2610 45 2649 2631 2625 2655 69 2616 2592 2616 2607 45 2607 2625 2613 60 2619 2625 2631 2601 36 2583 2583 2307 45 2571 2502 2514 2589 51 2427 2466 2568 33 Atom Distribution No. 24 at run step 475401: Count of atoms assigned to each task: 2216 2460 2553 2415 108 2215 2529 2421 2478 132 2520 2445 2523 138 2508 2541 2604 2562 132 2640 2315 2568 141 2631 2583 2610 2586 135 2571 2613 2604 45 2628 2631 2634 2634 69 2622 2580 2604 2610 42 2622 2619 2607 54 2601 2640 2607 2598 39 2592 2607 2319 45 2577 2541 2511 2619 57 2448 2493 2574 39 Atom Distribution No. 25 at run step 497214: Count of atoms assigned to each task: 2228 2442 2523 2433 108 2206 2532 2430 2466 132 2517 2469 2514 129 2481 2523 2592 2535 123 2613 2342 2610 150 2634 2607 2619 2589 132 2577 2592 2637 45 2631 2622 2649 2643 72 2622 2607 2613 2634 48 2634 2622 2628 60 2637 2643 2613 2607 36 2604 2574 2322 48 2601 2487 2499 2604 51 2436 2475 2526 27 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 7062.6 22943.4 22.7 372.1 1460.3 156.012143.3 5.8 44166.3 1 5476.9 25288.9 0.3 0.1 0.2 248.612702.6 5.7 43723.3 2 5174.2 25399.7 0.3 0.1 0.2 238.912791.4 5.5 43610.3 3 5652.5 25243.9 0.3 0.1 0.2 252.412661.1 5.6 43816.0 4 10097.4 22526.1 0.2 0.1 0.2 77.011541.4 6.0 44248.4 5 7246.5 22972.8 22.5 377.2 1473.3 155.412086.5 5.5 44339.7 6 5727.2 25341.0 0.2 0.1 0.1 222.912599.5 4.9 43895.9 7 5998.6 25225.2 0.2 0.1 0.2 218.212553.6 5.6 44001.6 8 5589.1 25083.1 2.3 38.2 147.5 213.412626.7 5.2 43705.6 9 10112.8 22598.1 0.3 0.1 0.2 79.511567.5 5.9 44364.6 10 5256.4 25374.0 0.3 0.1 0.2 219.112708.7 5.0 43563.8 11 5643.9 25282.9 0.2 0.1 0.2 225.712591.2 5.6 43749.9 12 5245.9 25372.8 0.2 0.1 0.1 230.012682.9 5.8 43537.9 13 9953.1 22542.4 0.3 0.1 0.2 80.111564.0 6.5 44146.8 14 5279.6 25345.7 0.3 0.1 0.2 227.012664.6 5.3 43522.9 15 5301.7 25412.7 0.2 0.1 0.2 224.112711.3 5.7 43655.9 16 4967.5 25419.2 0.2 0.1 0.1 233.712762.8 5.6 43389.3 17 5158.5 25342.7 0.2 0.1 0.1 231.112721.3 5.4 43459.5 18 9983.0 22581.7 0.3 0.1 0.2 78.611565.2 6.0 44215.1 19 5098.8 25479.4 0.3 0.1 0.1 232.512799.1 5.0 43615.3 20 6926.7 23023.4 23.1 393.1 1529.9 160.512070.1 5.4 44132.1 21 5816.2 25261.0 1.5 22.2 88.5 228.712588.3 5.0 44011.4 22 9962.7 22555.1 0.2 0.1 0.2 78.111560.8 5.7 44162.9 23 5713.1 25412.5 0.2 0.0 0.2 228.812651.6 5.0 44011.4 24 5218.2 25425.6 0.3 0.1 0.2 239.312759.6 5.3 43648.6 25 5194.8 25467.2 0.2 0.0 0.1 232.012792.1 5.3 43691.8 26 5112.1 25480.4 0.2 0.1 0.2 235.112789.7 5.5 43623.4 27 10118.3 22560.5 0.3 0.1 0.2 77.211568.4 6.7 44331.8 28 5164.6 25460.0 0.3 0.1 0.1 232.712772.8 5.6 43636.1 29 5147.9 25436.9 0.2 0.1 0.1 225.412796.9 6.0 43613.5 30 5118.8 25456.6 0.3 0.1 0.2 224.912795.5 5.9 43602.3 31 10300.1 22537.1 0.3 0.1 0.1 71.911520.2 6.9 44436.8 32 4375.7 25573.0 0.3 0.1 0.2 290.312988.1 4.9 43232.5 33 4353.5 25556.4 0.3 0.1 0.2 283.413050.9 4.3 43249.0 34 4326.1 25552.2 0.3 0.1 0.2 288.212989.5 5.2 43161.7 35 4431.9 25578.8 0.3 0.2 0.2 289.413000.7 5.2 43306.7 36 10126.0 22510.7 0.2 0.1 0.1 75.611531.3 5.8 44249.8 37 5077.9 25468.1 0.3 0.1 0.2 233.212782.1 4.9 43566.8 38 5151.8 25458.0 0.3 0.1 0.1 232.012778.2 4.6 43625.2 39 5184.5 25464.1 0.3 0.1 0.1 239.212780.7 5.2 43674.2 40 5066.1 25444.2 0.3 0.1 0.2 231.112791.4 4.9 43538.2 41 10254.8 22566.0 0.3 0.1 0.1 75.511521.4 6.0 44424.2 42 5021.6 25464.9 0.3 0.1 0.2 234.812796.8 5.0 43523.6 43 5127.5 25471.9 0.2 0.1 0.2 229.512799.6 5.4 43634.4 44 5041.5 25458.0 0.3 0.1 0.2 235.012786.2 5.4 43526.8 45 10243.8 22565.9 0.3 0.1 0.1 74.811524.8 6.2 44415.9 46 5019.0 25436.2 0.3 0.1 0.2 228.312793.0 5.3 43482.4 47 5118.5 25458.9 0.2 0.1 0.1 233.012795.8 5.9 43612.5 48 5046.7 25463.0 0.3 0.1 0.2 240.912794.0 5.8 43550.9 49 5104.9 25460.0 0.3 0.1 0.2 230.512798.4 5.5 43599.9 50 10173.7 22476.8 0.2 0.1 0.1 73.711513.3 6.6 44244.6 51 5176.3 25477.4 0.2 0.1 0.1 233.712809.0 5.4 43702.4 52 5455.0 25406.4 0.2 0.1 0.1 230.912653.8 5.6 43752.1 53 7143.7 22804.4 25.5 417.5 1644.4 155.012041.8 6.2 44238.5 54 10235.6 22468.1 0.3 0.1 0.1 73.211513.6 6.3 44297.2 55 5864.2 25408.2 0.2 0.1 0.1 232.012627.9 5.4 44138.3 56 5364.6 25363.0 0.3 0.1 0.1 232.812730.9 5.5 43697.3 57 5443.2 25330.7 0.2 0.1 0.1 227.412729.4 5.6 43736.8 58 5145.7 25485.2 0.3 0.1 0.1 227.812802.3 5.4 43666.9 59 10268.6 22584.3 0.3 0.1 0.1 73.711518.3 6.5 44452.1 60 5560.0 25249.5 0.2 0.1 0.2 222.612627.4 5.4 43665.4 61 5603.2 25299.3 0.3 0.1 0.2 221.412558.6 5.8 43688.9 62 5223.1 25436.3 0.3 0.1 0.2 212.312710.3 5.5 43588.1 63 10374.3 22513.1 0.3 0.1 0.1 74.711505.7 6.5 44474.7 ------------------------------------------------------------------------------ avg 6420.7 24626.6 1.8 25.4 99.3 195.512443.1 5.6 43817.9 min 4326.1 22468.1 0.2 0.0 0.1 71.911505.7 4.3 43161.7 max 10374.3 25578.8 25.5 417.5 1644.4 290.313050.9 6.9 44474.7 std 2051.9 1255.4 5.6 94.4 369.7 67.7 513.9 0.5 345.3 ------------------------------------------------------------------------------ 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 3400.6 19542.5 0.0 154.6 23097.6 1 3632.0 21656.5 0.0 154.8 25443.4 2 3764.8 21634.4 0.0 153.9 25553.1 3 3628.2 21615.2 0.0 162.5 25405.9 4 1238.7 2393.8 18893.1 154.4 22680.0 5 3402.8 19569.7 0.0 157.3 23129.8 6 3739.9 21600.8 0.0 153.5 25494.2 7 3634.2 21590.6 0.0 161.9 25386.6 8 3643.4 21439.5 0.0 152.6 25235.5 9 1258.8 2444.0 18894.8 157.0 22754.6 10 3749.9 21623.8 0.0 151.7 25525.3 11 3674.8 21607.8 0.0 161.5 25444.0 12 3736.3 21636.1 0.0 152.8 25525.2 13 1268.9 2487.8 18785.2 156.0 22698.0 14 3726.2 21618.9 0.3 154.0 25499.3 15 3764.9 21647.5 0.0 162.1 25574.5 16 3790.0 21628.9 0.0 153.6 25572.4 17 3727.3 21615.0 0.0 155.1 25497.4 18 1258.6 2432.8 18889.9 155.0 22736.2 19 3811.9 21666.7 0.3 161.1 25640.0 20 3510.3 19512.7 0.0 154.4 23177.4 21 3758.8 21501.9 0.0 156.3 25416.9 22 1284.8 2557.5 18712.4 154.2 22708.8 23 3806.9 21605.1 0.0 162.2 25574.3 24 3783.8 21641.2 0.3 152.9 25578.1 25 3799.9 21666.9 0.0 155.4 25622.3 26 3831.6 21648.3 0.0 153.4 25633.4 27 1265.6 2464.1 18830.3 163.0 22723.0 28 3808.8 21650.7 0.0 152.9 25612.4 29 3793.2 21642.9 0.3 154.4 25590.9 30 3819.8 21636.3 0.0 153.9 25610.0 31 1180.3 1831.5 19524.9 163.9 22700.6 32 3848.5 21724.2 0.0 151.2 25723.9 33 3829.5 21726.4 0.0 155.4 25711.3 34 3840.0 21711.5 0.3 150.6 25702.4 35 3858.5 21720.0 0.0 160.1 25738.7 36 1212.6 2021.2 19276.4 154.0 22664.3 37 3813.7 21654.1 0.0 154.4 25622.1 38 3800.4 21657.0 0.0 154.2 25611.6 39 3827.6 21635.7 0.3 160.8 25624.5 40 3796.8 21647.0 0.0 153.0 25596.8 41 1171.8 1785.6 19608.0 157.3 22722.8 42 3802.3 21662.2 0.0 152.8 25617.2 43 3827.6 21644.0 0.0 161.3 25632.9 44 3799.2 21658.2 0.3 152.9 25610.7 45 1179.1 1875.5 19510.8 157.9 22723.3 46 3806.9 21628.9 0.0 152.3 25588.1 47 3811.0 21647.7 0.0 161.5 25620.2 48 3801.7 21661.0 0.0 152.5 25615.2 49 3811.0 21648.3 0.3 156.3 25616.0 50 1166.3 1721.9 19588.2 153.7 22630.1 51 3806.0 21671.0 0.0 161.5 25638.5 52 3792.9 21613.1 0.0 153.2 25559.2 53 3482.2 19321.8 0.0 155.8 22959.8 54 1174.8 1789.7 19503.1 154.7 22622.3 55 3790.1 21617.7 0.0 163.0 25570.8 56 3736.9 21625.7 0.0 153.1 25515.7 57 3703.1 21627.3 0.0 155.3 25485.7 58 3814.3 21670.5 0.0 153.9 25638.7 59 1194.3 1918.0 19471.5 163.5 22747.2 60 3650.7 21598.7 0.0 153.9 25403.2 61 3690.7 21608.3 0.0 155.7 25454.7 62 3776.4 21659.5 0.0 153.3 25589.2 63 1153.9 1721.5 19637.3 163.4 22676.0 ------------------------------------------------- avg 3191.7 17229.4 4205.1 156.2 24782.4 -------------------------------------------------