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: 2232 2453 2575 2434 126 2226 2521 2411 2476 109 2532 2479 2555 116 2526 2560 2598 2552 120 2625 2313 2624 134 2615 2521 2596 2604 105 2589 2590 2613 29 2648 2629 2651 2640 44 2653 2624 2623 2644 28 2621 2607 2637 36 2597 2606 2616 2579 17 2600 2580 2326 46 2622 2513 2491 2619 38 2440 2486 2559 26 Atom Distribution No. 5 at run step 312: Count of atoms assigned to each task: 2234 2457 2577 2433 126 2227 2523 2409 2475 108 2532 2484 2553 114 2526 2559 2598 2550 120 2625 2312 2622 132 2616 2529 2595 2604 105 2589 2592 2613 27 2649 2628 2658 2640 42 2652 2628 2625 2643 27 2619 2607 2637 36 2595 2604 2616 2577 15 2598 2583 2328 45 2622 2514 2490 2619 36 2439 2484 2559 24 Atom Distribution No. 6 at run step 23293: Count of atoms assigned to each task: 2219 2439 2556 2424 114 2206 2532 2415 2451 120 2526 2478 2532 126 2511 2529 2598 2517 111 2610 2333 2613 132 2634 2607 2637 2589 117 2607 2601 2628 30 2610 2604 2619 2631 48 2595 2589 2613 2622 27 2643 2601 2649 42 2610 2634 2631 2634 21 2613 2631 2325 33 2640 2547 2508 2607 36 2451 2487 2547 15 Atom Distribution No. 7 at run step 47512: Count of atoms assigned to each task: 2204 2454 2559 2433 105 2230 2535 2403 2469 117 2550 2448 2535 120 2514 2517 2583 2517 120 2640 2306 2598 138 2616 2580 2601 2574 120 2592 2637 2619 42 2679 2604 2652 2634 57 2610 2604 2616 2652 36 2622 2625 2625 51 2634 2616 2652 2607 27 2592 2616 2319 36 2622 2523 2493 2598 39 2424 2481 2568 15 Atom Distribution No. 8 at run step 71431: Count of atoms assigned to each task: 2207 2457 2553 2421 99 2218 2565 2391 2439 114 2538 2478 2496 120 2565 2502 2586 2562 114 2604 2324 2622 132 2598 2592 2640 2580 123 2616 2631 2640 39 2673 2628 2643 2646 54 2631 2592 2619 2628 33 2649 2601 2634 42 2577 2592 2652 2619 21 2592 2625 2328 36 2595 2544 2481 2592 36 2445 2481 2541 9 Atom Distribution No. 9 at run step 93223: Count of atoms assigned to each task: 2213 2463 2589 2427 120 2221 2544 2424 2472 120 2508 2472 2544 117 2502 2532 2586 2553 111 2607 2324 2589 132 2601 2616 2622 2562 126 2619 2607 2586 36 2637 2604 2640 2646 54 2607 2604 2610 2625 33 2643 2595 2616 39 2589 2580 2631 2592 24 2610 2610 2319 39 2673 2535 2517 2634 42 2439 2496 2556 21 Atom Distribution No. 10 at run step 118013: Count of atoms assigned to each task: 2231 2448 2571 2415 105 2221 2556 2400 2463 117 2547 2460 2544 114 2487 2544 2583 2541 111 2610 2315 2592 132 2613 2556 2619 2613 117 2598 2622 2595 36 2646 2637 2631 2646 54 2613 2610 2613 2616 30 2658 2628 2634 39 2613 2607 2637 2604 18 2604 2601 2328 33 2622 2541 2508 2622 36 2448 2463 2574 15 Atom Distribution No. 11 at run step 140395: Count of atoms assigned to each task: 2237 2457 2571 2433 123 2221 2529 2406 2463 117 2535 2448 2553 117 2532 2517 2577 2562 117 2598 2327 2601 138 2613 2562 2625 2604 123 2601 2610 2589 30 2628 2610 2619 2643 54 2604 2592 2622 2610 36 2646 2613 2616 45 2640 2583 2646 2625 27 2607 2628 2325 39 2634 2526 2505 2604 39 2445 2469 2565 24 Atom Distribution No. 12 at run step 165450: Count of atoms assigned to each task: 2219 2454 2574 2406 114 2224 2568 2391 2436 114 2556 2454 2529 117 2535 2523 2586 2553 117 2607 2333 2589 135 2610 2535 2643 2616 117 2613 2622 2589 33 2637 2622 2616 2628 51 2577 2589 2613 2619 30 2640 2625 2625 42 2640 2610 2643 2631 27 2598 2625 2334 39 2637 2559 2493 2616 36 2448 2481 2547 15 Atom Distribution No. 13 at run step 188007: Count of atoms assigned to each task: 2237 2463 2580 2427 108 2241 2535 2388 2470 117 2538 2463 2550 117 2517 2514 2571 2541 114 2583 2333 2589 135 2628 2547 2622 2613 117 2598 2628 2574 33 2649 2649 2628 2634 54 2604 2592 2610 2628 33 2646 2592 2631 42 2628 2568 2646 2607 21 2604 2622 2325 36 2643 2529 2499 2631 42 2451 2487 2568 15 Atom Distribution No. 14 at run step 212767: Count of atoms assigned to each task: 2246 2463 2583 2442 123 2473 2535 2403 2214 123 2526 2460 2523 123 2493 2505 2571 2499 114 2589 2304 2576 126 2610 2595 2565 2619 117 2631 2619 2577 33 2658 2619 2649 2652 57 2610 2598 2616 2637 33 2634 2622 2616 48 2628 2583 2637 2598 27 2601 2625 2334 42 2616 2538 2523 2631 45 2421 2514 2589 24 Atom Distribution No. 15 at run step 236591: Count of atoms assigned to each task: 2234 2463 2568 2427 117 2220 2532 2409 2464 117 2532 2460 2553 117 2499 2547 2580 2523 111 2622 2564 2343 129 2625 2604 2580 2625 117 2616 2616 2586 30 2616 2640 2631 2655 54 2625 2601 2625 2643 30 2634 2634 2637 48 2592 2628 2631 2595 18 2610 2604 2310 30 2625 2517 2490 2610 33 2418 2496 2583 12 Atom Distribution No. 16 at run step 260921: Count of atoms assigned to each task: 2234 2469 2565 2418 108 2479 2538 2400 2217 117 2553 2478 2535 129 2550 2544 2625 2532 117 2640 2330 2595 129 2562 2571 2577 2568 117 2610 2616 2595 36 2646 2646 2643 2640 57 2607 2592 2586 2601 30 2631 2598 2631 45 2592 2616 2646 2598 24 2610 2622 2325 36 2631 2538 2505 2595 36 2427 2502 2577 18 Atom Distribution No. 17 at run step 281830: Count of atoms assigned to each task: 2222 2460 2589 2427 111 2224 2538 2400 2496 120 2511 2448 2511 120 2514 2526 2595 2511 114 2604 2318 2595 132 2622 2589 2619 2577 120 2628 2637 2586 36 2655 2628 2637 2664 57 2625 2595 2634 2622 33 2652 2622 2631 48 2607 2619 2598 2595 21 2619 2616 2301 39 2625 2541 2478 2610 39 2406 2478 2589 21 Atom Distribution No. 18 at run step 308074: Count of atoms assigned to each task: 2231 2454 2583 2406 111 2215 2553 2400 2481 114 2505 2460 2496 117 2529 2523 2601 2535 111 2598 2351 2580 132 2631 2619 2637 2601 123 2640 2619 2616 30 2625 2658 2652 2604 54 2622 2571 2592 2625 33 2622 2598 2610 48 2577 2607 2595 2601 18 2616 2604 2328 36 2643 2556 2511 2613 39 2433 2496 2601 15 Atom Distribution No. 19 at run step 331993: Count of atoms assigned to each task: 2240 2430 2595 2427 117 2212 2547 2415 2481 117 2508 2475 2529 114 2523 2538 2577 2526 111 2625 2324 2592 132 2619 2586 2619 2583 114 2619 2616 2568 27 2664 2622 2613 2652 45 2583 2592 2592 2625 27 2643 2622 2640 42 2634 2598 2616 2616 18 2625 2607 2331 36 2631 2547 2493 2616 36 2469 2451 2589 24 Atom Distribution No. 20 at run step 355105: Count of atoms assigned to each task: 2234 2466 2586 2412 120 2230 2541 2403 2496 120 2502 2469 2526 117 2544 2547 2610 2523 108 2595 2330 2616 135 2607 2598 2631 2577 117 2640 2610 2589 27 2616 2625 2619 2619 51 2604 2586 2595 2598 27 2640 2607 2604 39 2631 2586 2604 2622 18 2628 2610 2337 36 2622 2532 2505 2610 36 2451 2502 2598 21 Atom Distribution No. 21 at run step 382128: Count of atoms assigned to each task: 2222 2436 2553 2439 105 2206 2544 2400 2484 117 2502 2448 2529 117 2544 2502 2580 2517 111 2586 2339 2610 135 2631 2580 2622 2634 120 2619 2628 2595 36 2670 2643 2667 2646 54 2634 2595 2610 2613 30 2625 2625 2607 39 2610 2607 2604 2619 18 2637 2601 2346 36 2616 2535 2514 2583 33 2451 2472 2556 18 Atom Distribution No. 22 at run step 405117: Count of atoms assigned to each task: 2225 2460 2553 2421 102 2215 2541 2400 2469 120 2487 2466 2505 120 2514 2541 2586 2532 114 2622 2327 2586 138 2625 2568 2598 2616 123 2598 2613 2574 36 2628 2607 2646 2625 57 2619 2604 2616 2631 36 2658 2604 2622 48 2628 2571 2616 2628 21 2637 2628 2346 42 2640 2532 2511 2622 39 2448 2496 2583 21 Atom Distribution No. 23 at run step 432087: Count of atoms assigned to each task: 2213 2457 2541 2427 111 2218 2523 2412 2433 114 2517 2448 2478 117 2520 2538 2595 2556 117 2616 2333 2634 138 2613 2559 2643 2622 123 2604 2649 2574 39 2652 2631 2652 2670 60 2613 2607 2631 2619 36 2655 2595 2631 42 2622 2595 2613 2607 18 2619 2598 2334 39 2628 2511 2526 2586 36 2451 2469 2562 15 Atom Distribution No. 24 at run step 454194: Count of atoms assigned to each task: 2237 2472 2589 2427 120 2218 2541 2409 2469 114 2484 2463 2514 114 2520 2538 2616 2538 117 2631 2348 2568 138 2637 2604 2595 2610 120 2598 2604 2571 18 2607 2625 2622 2634 51 2616 2604 2613 2625 30 2634 2622 2622 42 2643 2589 2646 2619 18 2610 2610 2322 36 2640 2523 2478 2625 36 2436 2481 2592 12 Atom Distribution No. 25 at run step 479680: Count of atoms assigned to each task: 2243 2442 2568 2424 123 2212 2532 2415 2475 126 2502 2448 2526 117 2529 2538 2580 2535 126 2604 2324 2559 132 2622 2592 2592 2643 129 2619 2634 2577 30 2661 2619 2637 2643 57 2610 2610 2601 2622 33 2628 2604 2616 42 2601 2589 2601 2613 24 2592 2628 2337 42 2634 2556 2520 2604 39 2481 2445 2580 18 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 7092.6 22988.2 22.4 372.0 1461.6 157.212141.6 6.3 44241.9 1 5527.8 25332.7 0.3 0.1 0.2 248.412704.8 5.8 43820.1 2 5237.6 25447.2 0.2 0.1 0.2 231.512790.2 6.0 43712.8 3 5722.2 25285.3 0.2 0.1 0.2 254.212647.0 6.2 43915.5 4 10150.6 22549.9 0.3 0.1 0.2 76.511550.4 6.5 44334.4 5 7198.4 23029.1 21.7 375.0 1458.5 157.312098.2 6.1 44344.3 6 5778.6 25374.2 0.2 0.1 0.1 222.012598.2 5.8 43979.2 7 6067.8 25277.2 0.2 0.0 0.2 227.712583.1 5.7 44161.9 8 5743.9 25093.4 2.5 40.9 159.3 217.112614.6 5.4 43877.0 9 10152.4 22542.2 0.3 0.1 0.2 79.011556.8 6.4 44337.4 10 5414.8 25418.3 0.2 0.1 0.2 217.612709.6 5.3 43766.1 11 5724.7 25322.3 0.2 0.1 0.2 224.912597.2 6.0 43875.6 12 5338.9 25393.1 0.2 0.1 0.2 231.312681.7 6.0 43651.6 13 10081.5 22572.0 0.3 0.1 0.1 79.111564.4 6.9 44304.5 14 5311.5 25387.6 0.2 0.1 0.2 225.512676.3 5.8 43607.2 15 5341.3 25450.0 0.2 0.1 0.2 226.812708.6 6.1 43733.3 16 5011.8 25468.7 0.2 0.1 0.2 232.112774.1 5.8 43493.0 17 5229.0 25392.0 0.3 0.1 0.2 230.412730.6 5.5 43588.2 18 10045.2 22605.6 0.3 0.1 0.2 77.411566.0 6.4 44301.2 19 5128.6 25523.3 0.3 0.1 0.1 230.512802.7 5.3 43690.9 20 6964.9 23042.1 23.3 397.9 1538.8 159.012078.3 6.1 44210.4 21 5828.2 25317.8 1.3 19.7 77.5 227.812588.2 5.3 44065.8 22 10052.1 22602.9 0.2 0.1 0.1 79.011558.7 6.0 44299.1 23 5743.8 25443.3 0.2 0.1 0.1 233.812652.9 5.0 44079.2 24 5286.6 25458.1 0.2 0.1 0.1 236.512757.7 5.2 43744.5 25 5232.5 25498.7 0.2 0.1 0.2 235.112791.1 5.5 43763.4 26 5183.2 25517.1 0.2 0.1 0.2 232.212786.1 5.8 43725.0 27 10192.9 22556.6 0.3 0.1 0.1 75.611559.7 6.6 44391.8 28 5199.9 25500.9 0.3 0.1 0.2 239.712780.9 5.3 43727.3 29 5197.4 25484.3 0.3 0.1 0.2 233.212794.7 5.8 43716.0 30 5222.1 25501.8 0.2 0.1 0.2 225.612799.3 5.4 43754.6 31 10370.7 22531.8 0.3 0.1 0.1 71.911509.9 6.4 44491.3 32 4435.6 25616.1 0.3 0.1 0.2 282.412998.8 4.9 43338.4 33 4500.2 25579.8 0.4 0.1 0.2 286.913004.6 4.9 43377.1 34 4466.4 25603.5 0.2 0.1 0.2 286.912992.1 5.5 43354.8 35 4519.7 25619.3 0.3 0.1 0.2 281.013009.6 5.7 43435.9 36 10228.2 22531.1 0.2 0.1 0.1 75.511521.7 6.2 44363.1 37 5171.4 25502.8 0.2 0.1 0.2 236.712773.5 5.1 43690.1 38 5218.1 25490.3 0.3 0.1 0.2 228.612784.9 5.2 43727.6 39 5249.5 25497.4 0.3 0.1 0.2 237.312780.7 5.5 43771.0 40 5140.1 25476.6 0.2 0.1 0.2 232.212782.2 5.2 43636.9 41 10331.9 22589.0 0.3 0.1 0.1 72.911514.3 6.1 44514.7 42 5060.6 25492.4 0.3 0.1 0.2 233.812804.3 5.0 43596.7 43 5198.9 25506.1 0.3 0.1 0.1 233.712793.3 5.5 43738.2 44 5144.2 25501.7 0.2 0.1 0.1 238.812774.5 5.6 43665.2 45 10284.5 22536.0 0.3 0.1 0.2 73.911519.7 6.5 44421.2 46 5126.8 25489.8 0.2 0.1 0.1 228.712795.4 5.4 43646.6 47 5256.6 25500.7 0.2 0.1 0.2 232.612788.7 5.9 43785.0 48 5092.2 25513.6 0.2 0.1 0.1 236.812796.1 6.0 43645.1 49 5105.1 25488.3 0.2 0.1 0.2 231.912786.8 6.0 43618.6 50 10292.6 22498.7 0.2 0.1 0.1 72.111495.9 7.1 44366.9 51 5219.9 25522.4 0.2 0.1 0.1 231.512804.9 5.7 43784.8 52 5542.4 25428.1 0.2 0.1 0.1 223.712658.9 5.4 43859.0 53 7180.7 22810.2 25.5 420.4 1640.9 155.312069.3 6.3 44308.6 54 10358.1 22567.5 0.3 0.1 0.1 73.511509.5 6.0 44515.1 55 5850.5 25443.5 0.2 0.1 0.2 234.012617.8 5.3 44151.6 56 5440.6 25387.0 0.2 0.1 0.1 232.412731.7 5.2 43797.4 57 5537.5 25372.1 0.3 0.1 0.2 225.612740.8 4.7 43881.3 58 5219.3 25506.2 0.2 0.1 0.2 229.312795.5 5.2 43755.9 59 10362.3 22533.6 0.3 0.1 0.1 72.211494.1 6.5 44469.1 60 5632.0 25290.7 0.3 0.1 0.2 216.312633.1 5.4 43777.9 61 5676.3 25342.4 0.2 0.1 0.1 219.512559.0 5.8 43803.4 62 5312.1 25471.7 0.3 0.1 0.2 211.812707.7 5.9 43709.7 63 10469.9 22497.4 0.3 0.1 0.1 73.911469.7 7.0 44518.4 ------------------------------------------------------------------------------ avg 6490.6 24658.0 1.7 25.5 99.2 195.312441.6 5.8 43917.7 min 4435.6 22497.4 0.2 0.0 0.1 71.911469.7 4.7 43338.4 max 10469.9 25619.3 25.5 420.4 1640.9 286.913009.6 7.1 44518.4 std 2054.5 1266.5 5.6 94.7 369.3 67.8 516.4 0.5 326.9 ------------------------------------------------------------------------------ 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 3402.9 19584.9 0.0 154.3 23142.1 1 3636.8 21695.5 0.0 155.9 25488.2 2 3766.7 21680.0 0.0 154.3 25601.0 3 3629.7 21655.1 0.0 162.8 25447.6 4 1226.6 2333.8 18989.1 155.5 22705.0 5 3410.5 19618.2 0.0 156.6 23185.3 6 3744.1 21629.7 0.0 154.7 25528.5 7 3638.7 21637.9 0.0 163.5 25440.1 8 3644.7 21448.4 0.0 153.4 25246.4 9 1243.9 2335.1 18962.8 155.6 22697.4 10 3755.3 21662.7 0.0 155.2 25573.1 11 3680.7 21641.2 0.0 161.8 25483.7 12 3727.1 21665.5 0.0 153.3 25545.9 13 1254.5 2402.8 18914.2 157.3 22728.8 14 3734.7 21652.2 0.4 153.8 25541.0 15 3772.6 21677.0 0.0 162.4 25611.9 16 3799.8 21668.5 0.0 153.8 25622.1 17 3731.7 21659.9 0.0 156.1 25547.7 18 1249.6 2356.3 18999.0 154.9 22759.8 19 3818.5 21704.0 0.4 161.7 25684.5 20 3512.2 19529.4 0.0 154.4 23196.1 21 3767.8 21549.7 0.0 156.0 25473.5 22 1275.1 2496.4 18830.9 154.9 22757.3 23 3810.3 21632.6 0.0 162.3 25605.2 24 3785.1 21672.2 0.4 153.6 25611.2 25 3801.9 21696.5 0.0 155.5 25653.8 26 3834.6 21682.1 0.0 154.6 25671.4 27 1252.9 2391.8 18911.4 163.2 22719.3 28 3815.2 21685.2 0.0 154.1 25654.5 29 3799.7 21684.0 0.4 155.1 25639.1 30 3821.3 21679.8 0.0 154.4 25655.6 31 1164.9 1726.4 19640.1 163.1 22694.4 32 3849.5 21766.2 0.0 152.5 25768.2 33 3836.1 21743.4 0.0 154.7 25734.1 34 3843.3 21759.5 0.4 153.1 25756.3 35 3858.7 21760.4 0.0 160.9 25780.0 36 1192.1 1914.2 19424.3 155.1 22685.8 37 3811.1 21691.2 0.0 154.9 25657.2 38 3798.9 21690.9 0.0 154.5 25644.3 39 3830.1 21666.7 0.4 161.1 25658.2 40 3800.8 21675.4 0.0 153.3 25629.4 41 1154.7 1678.0 19755.8 157.7 22746.2 42 3801.0 21691.0 0.0 152.4 25644.4 43 3830.5 21675.3 0.0 161.9 25667.7 44 3809.7 21691.3 0.4 153.4 25654.8 45 1164.8 1769.2 19601.6 157.1 22692.6 46 3812.5 21677.0 0.0 154.2 25643.7 47 3811.0 21689.2 0.0 162.4 25662.6 48 3813.3 21700.0 0.0 153.5 25666.8 49 3806.1 21681.7 0.4 154.6 25642.7 50 1149.6 1610.9 19737.8 155.1 22653.4 51 3810.5 21711.5 0.0 162.3 25684.3 52 3791.2 21636.6 0.0 154.9 25582.8 53 3481.9 19328.0 0.0 156.4 22966.3 54 1163.6 1725.7 19677.6 156.2 22723.2 55 3795.3 21647.9 0.0 162.3 25605.5 56 3740.6 21646.1 0.0 153.7 25540.3 57 3706.7 21665.0 0.0 157.0 25528.7 58 3814.5 21691.3 0.0 153.2 25659.0 59 1177.7 1799.7 19555.7 163.5 22696.6 60 3656.1 21634.3 0.0 154.2 25444.6 61 3692.8 21649.1 0.0 155.8 25497.7 62 3782.7 21688.5 0.0 154.5 25625.7 63 1140.8 1613.3 19742.9 163.4 22660.4 ------------------------------------------------- avg 3191.2 17236.0 4230.4 156.7 24814.3 -------------------------------------------------