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 302: Count of images assigned to each task: 2204 2453 2578 2408 130 2200 2539 2435 2500 123 2489 2480 2544 123 2538 2549 2594 2545 121 2608 2313 2583 138 2616 2594 2598 2588 125 2597 2584 2627 39 2638 2613 2658 2628 53 2610 2597 2584 2633 37 2628 2609 2591 47 2619 2591 2624 2640 39 2624 2582 2334 53 2623 2505 2499 2614 47 2437 2452 2596 37 Atom Distribution No. 5 at run step 310: Count of atoms assigned to each task: 2204 2451 2577 2406 129 2199 2538 2433 2500 123 2487 2478 2544 123 2538 2550 2592 2544 120 2607 2312 2583 138 2619 2595 2604 2586 123 2598 2583 2625 39 2640 2616 2658 2628 51 2613 2601 2586 2631 36 2628 2616 2589 45 2622 2589 2622 2640 39 2625 2583 2334 51 2622 2505 2502 2613 45 2436 2460 2595 36 Atom Distribution No. 6 at run step 28432: Count of atoms assigned to each task: 2234 2436 2574 2418 105 2458 2514 2442 2244 126 2502 2472 2529 123 2496 2535 2583 2553 117 2616 2300 2589 138 2640 2577 2631 2589 126 2619 2592 2607 36 2637 2589 2655 2637 60 2613 2616 2628 2634 45 2667 2622 2601 51 2616 2583 2637 2598 30 2619 2586 2304 42 2637 2538 2496 2616 39 2454 2448 2565 21 Atom Distribution No. 7 at run step 54004: Count of atoms assigned to each task: 2228 2454 2574 2448 120 2170 2541 2427 2472 117 2484 2463 2550 123 2481 2541 2580 2556 123 2616 2330 2589 141 2610 2589 2628 2571 126 2628 2595 2619 39 2649 2655 2610 2649 63 2610 2601 2610 2604 39 2628 2619 2595 48 2628 2646 2625 2616 33 2616 2574 2325 36 2607 2538 2490 2604 42 2448 2451 2592 21 Atom Distribution No. 8 at run step 76978: Count of atoms assigned to each task: 2228 2421 2568 2421 114 2179 2556 2421 2463 123 2511 2454 2505 126 2505 2517 2586 2547 123 2592 2313 2585 138 2604 2586 2607 2574 135 2643 2607 2622 42 2658 2628 2652 2631 60 2589 2640 2628 2622 36 2637 2628 2607 48 2610 2634 2628 2625 33 2628 2583 2346 42 2628 2532 2520 2595 42 2460 2430 2571 18 Atom Distribution No. 9 at run step 103076: Count of atoms assigned to each task: 2234 2463 2550 2418 126 2212 2520 2448 2514 129 2502 2490 2565 129 2508 2547 2592 2571 129 2640 2570 2379 138 2610 2544 2622 2583 126 2634 2577 2613 39 2631 2622 2613 2631 60 2580 2592 2601 2619 42 2592 2613 2628 57 2574 2625 2649 2598 33 2598 2574 2340 42 2601 2517 2499 2598 45 2463 2451 2568 27 Atom Distribution No. 10 at run step 124186: Count of atoms assigned to each task: 2228 2466 2571 2415 123 2200 2544 2418 2460 129 2511 2451 2526 132 2505 2535 2571 2544 132 2610 2306 2613 144 2619 2538 2646 2598 129 2601 2619 2613 48 2652 2634 2655 2634 66 2574 2613 2592 2604 42 2625 2619 2619 60 2586 2640 2628 2601 42 2643 2571 2325 45 2613 2511 2496 2604 51 2445 2457 2583 30 Atom Distribution No. 11 at run step 147819: Count of atoms assigned to each task: 2225 2430 2592 2409 120 2188 2556 2412 2487 126 2499 2445 2526 126 2496 2502 2553 2529 123 2616 2310 2601 141 2610 2558 2601 2631 132 2604 2610 2625 45 2634 2658 2634 2643 69 2589 2640 2625 2604 45 2649 2622 2622 60 2598 2607 2640 2622 39 2616 2586 2325 45 2619 2532 2484 2610 48 2460 2448 2577 27 Atom Distribution No. 12 at run step 175281: Count of atoms assigned to each task: 2231 2427 2586 2430 132 2188 2529 2430 2493 129 2487 2475 2571 129 2481 2541 2592 2523 123 2598 2561 2607 138 2601 2337 2610 2622 132 2619 2595 2613 45 2646 2625 2616 2652 69 2583 2592 2640 2607 51 2646 2625 2616 63 2577 2607 2625 2574 33 2634 2550 2316 45 2631 2544 2490 2613 51 2451 2463 2571 24 Atom Distribution No. 13 at run step 196795: Count of atoms assigned to each task: 2213 2463 2565 2415 114 2188 2559 2424 2472 132 2517 2463 2523 132 2538 2502 2586 2514 132 2604 2327 2550 135 2610 2562 2616 2601 135 2622 2595 2625 48 2637 2646 2637 2658 75 2613 2610 2610 2649 51 2610 2616 2646 63 2586 2613 2631 2601 42 2607 2586 2310 45 2616 2529 2490 2604 51 2430 2487 2544 30 Atom Distribution No. 14 at run step 222389: Count of atoms assigned to each task: 2234 2448 2553 2430 117 2197 2529 2442 2499 126 2508 2496 2565 135 2538 2565 2601 2559 129 2628 2327 2574 138 2610 2577 2583 2622 129 2625 2583 2619 42 2649 2613 2634 2634 63 2574 2616 2616 2601 39 2607 2619 2598 48 2547 2619 2574 2598 33 2634 2586 2334 42 2622 2520 2502 2610 48 2457 2469 2544 27 Atom Distribution No. 15 at run step 241610: Count of atoms assigned to each task: 2222 2445 2571 2427 120 2182 2547 2421 2481 132 2493 2466 2550 126 2487 2526 2592 2496 126 2610 2298 2597 144 2586 2589 2592 2607 138 2643 2589 2589 51 2685 2622 2658 2667 72 2571 2640 2628 2616 45 2658 2622 2634 57 2574 2628 2601 2607 36 2619 2574 2334 45 2622 2517 2490 2604 48 2433 2469 2556 30 Atom Distribution No. 16 at run step 266932: Count of atoms assigned to each task: 2225 2442 2559 2433 129 2182 2541 2439 2487 135 2517 2454 2556 132 2529 2514 2586 2517 123 2607 2573 2340 141 2574 2595 2628 2592 132 2631 2610 2610 48 2658 2616 2649 2646 69 2565 2613 2577 2604 42 2622 2607 2619 57 2592 2631 2640 2610 36 2625 2589 2325 45 2631 2535 2502 2601 45 2439 2475 2532 27 Atom Distribution No. 17 at run step 291088: Count of atoms assigned to each task: 2228 2424 2568 2430 108 2185 2544 2421 2475 132 2517 2457 2535 129 2517 2502 2577 2526 129 2613 2325 2625 153 2583 2588 2646 2568 132 2634 2598 2604 51 2676 2652 2646 2649 69 2604 2625 2607 2631 45 2625 2619 2631 57 2574 2613 2607 2571 33 2610 2565 2319 42 2610 2532 2508 2619 51 2439 2475 2550 27 Atom Distribution No. 18 at run step 315163: Count of atoms assigned to each task: 2234 2442 2586 2415 129 2188 2547 2442 2493 129 2508 2454 2553 132 2535 2493 2610 2526 123 2625 2588 2589 147 2577 2319 2586 2592 141 2616 2592 2619 51 2613 2625 2664 2640 78 2595 2601 2610 2601 48 2622 2628 2616 63 2586 2616 2601 2592 36 2616 2583 2304 45 2637 2520 2499 2616 51 2445 2493 2553 27 Atom Distribution No. 19 at run step 337798: Count of atoms assigned to each task: 2246 2463 2565 2424 138 2206 2523 2445 2487 129 2481 2469 2544 129 2511 2511 2583 2532 132 2610 2331 2565 147 2625 2564 2631 2631 138 2613 2601 2616 51 2628 2640 2613 2646 75 2574 2595 2595 2613 45 2601 2610 2604 60 2574 2616 2625 2583 36 2631 2574 2328 45 2628 2529 2499 2616 54 2469 2475 2556 27 Atom Distribution No. 20 at run step 361643: Count of atoms assigned to each task: 2207 2478 2583 2406 123 2203 2529 2418 2499 132 2505 2436 2529 132 2520 2487 2601 2496 126 2640 2558 2580 138 2628 2328 2637 2622 132 2643 2589 2646 45 2640 2628 2637 2613 66 2574 2607 2607 2634 42 2613 2619 2631 57 2550 2631 2619 2574 39 2631 2574 2322 48 2640 2523 2487 2634 51 2415 2514 2556 33 Atom Distribution No. 21 at run step 390862: Count of atoms assigned to each task: 2219 2448 2577 2439 126 2193 2529 2436 2503 129 2505 2445 2550 123 2523 2493 2568 2556 129 2607 2306 2586 135 2589 2556 2607 2616 138 2640 2595 2646 45 2631 2634 2640 2646 72 2580 2634 2607 2622 48 2607 2625 2625 57 2577 2619 2637 2562 30 2622 2559 2334 42 2643 2514 2496 2622 45 2445 2478 2574 21 Atom Distribution No. 22 at run step 417934: Count of atoms assigned to each task: 2225 2460 2553 2439 105 2463 2472 2430 2221 132 2514 2454 2526 138 2523 2517 2613 2550 132 2586 2321 2547 141 2607 2550 2634 2604 129 2622 2586 2577 42 2664 2607 2628 2685 75 2583 2640 2622 2610 45 2604 2610 2622 57 2556 2619 2631 2583 39 2628 2577 2328 45 2631 2565 2490 2631 51 2460 2493 2583 30 Atom Distribution No. 23 at run step 441980: Count of atoms assigned to each task: 2231 2457 2565 2433 132 2479 2487 2433 2250 123 2535 2418 2556 126 2514 2487 2598 2496 114 2622 2336 2595 138 2625 2610 2610 2637 129 2616 2625 2589 42 2634 2613 2634 2646 66 2574 2622 2616 2619 42 2583 2634 2616 57 2592 2622 2622 2589 33 2622 2571 2328 42 2619 2532 2508 2598 51 2451 2493 2541 27 Atom Distribution No. 24 at run step 464812: Count of atoms assigned to each task: 2240 2466 2562 2439 129 2224 2490 2445 2499 132 2520 2436 2535 126 2526 2508 2598 2511 126 2610 2333 2586 147 2592 2577 2613 2607 132 2583 2601 2613 48 2622 2625 2646 2643 69 2577 2616 2610 2613 45 2586 2607 2622 63 2598 2622 2634 2580 39 2616 2586 2316 45 2619 2535 2502 2625 54 2457 2481 2562 36 Atom Distribution No. 25 at run step 489298: Count of atoms assigned to each task: 2213 2433 2565 2433 120 2212 2511 2442 2487 123 2529 2430 2514 126 2535 2532 2595 2529 126 2613 2336 2619 144 2589 2574 2646 2619 138 2619 2586 2604 45 2631 2607 2661 2637 72 2580 2601 2607 2613 45 2583 2628 2586 57 2613 2622 2601 2622 39 2586 2595 2334 48 2637 2559 2484 2625 51 2463 2463 2541 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 7062.7 22965.2 21.8 371.5 1461.9 154.612166.5 5.6 44209.8 1 5527.3 25312.6 0.2 0.1 0.2 249.512700.7 6.6 43797.2 2 5233.7 25430.4 0.2 0.0 0.2 230.312789.2 6.5 43690.6 3 5690.7 25276.4 0.2 0.1 0.2 257.312651.3 6.7 43883.0 4 10151.9 22548.8 0.3 0.1 0.1 78.611549.3 7.6 44336.7 5 7160.1 23156.3 20.2 350.4 1363.2 158.812151.6 7.1 44367.6 6 5734.8 25366.0 0.3 0.1 0.2 224.912607.7 6.6 43940.5 7 6010.5 25262.5 0.2 0.1 0.2 218.812559.6 7.0 44058.8 8 5843.8 24935.3 4.0 66.2 255.9 212.012583.2 6.7 43907.0 9 10154.3 22543.6 0.3 0.1 0.2 79.611561.5 7.8 44347.4 10 5476.0 25397.8 0.2 0.1 0.2 216.712702.1 6.6 43799.7 11 5766.3 25308.0 0.3 0.1 0.1 227.912601.6 7.1 43911.4 12 5330.7 25387.6 0.3 0.1 0.1 230.012693.1 7.0 43648.9 13 10067.2 22552.8 0.3 0.1 0.2 78.611564.7 8.0 44271.9 14 5331.5 25376.5 0.2 0.1 0.2 223.712674.6 6.9 43613.7 15 5387.4 25432.7 0.2 0.1 0.1 227.612705.8 6.9 43761.0 16 5058.7 25448.6 0.3 0.1 0.2 230.912770.2 6.9 43515.7 17 5277.3 25371.1 0.3 0.1 0.2 231.512726.7 6.4 43613.5 18 10054.9 22599.2 0.3 0.1 0.2 79.311564.8 7.3 44306.2 19 5155.7 25513.9 0.3 0.1 0.2 234.312798.8 6.4 43709.7 20 6618.6 23529.4 17.9 310.8 1207.3 178.012217.1 6.7 44085.9 21 5842.1 25170.2 2.6 43.3 166.0 226.612581.4 6.6 44038.8 22 10044.6 22576.9 0.3 0.1 0.1 78.711565.1 7.4 44273.2 23 5692.7 25441.2 0.2 0.1 0.1 232.912666.6 6.7 44040.4 24 5585.8 25059.2 3.7 63.0 244.1 226.712640.6 6.8 43829.9 25 5322.6 25482.5 0.3 0.1 0.2 232.512767.7 6.8 43812.7 26 5258.4 25492.9 0.2 0.1 0.1 234.112769.5 6.8 43762.1 27 10187.1 22560.0 0.3 0.1 0.1 77.411566.9 7.9 44399.8 28 5216.5 25501.7 0.2 0.1 0.2 239.412776.5 7.0 43741.5 29 5296.4 25469.6 0.3 0.1 0.2 228.012796.9 6.7 43798.2 30 5136.3 25496.8 0.3 0.1 0.1 236.712784.6 7.0 43661.8 31 10343.4 22510.2 0.3 0.1 0.1 72.411519.6 8.0 44454.2 32 4410.6 25606.4 0.3 0.1 0.2 287.113012.4 6.4 43323.6 33 4453.8 25570.4 0.3 0.1 0.2 284.113020.2 6.5 43335.6 34 4459.4 25586.6 0.3 0.1 0.2 294.612977.8 6.9 43326.0 35 4519.5 25593.7 0.3 0.1 0.2 289.112999.1 7.3 43409.3 36 10201.5 22530.5 0.3 0.1 0.1 74.411531.8 8.0 44346.7 37 5262.2 25479.8 0.2 0.1 0.2 230.412766.8 6.7 43746.4 38 5155.1 25473.2 0.2 0.1 0.1 237.012779.1 6.7 43651.5 39 5269.5 25477.2 0.2 0.1 0.2 235.312789.1 7.0 43778.5 40 5158.1 25466.6 0.3 0.1 0.2 235.212779.0 6.8 43646.3 41 10311.8 22572.3 0.3 0.1 0.1 73.611524.6 7.6 44490.4 42 5120.2 25485.2 0.3 0.1 0.2 231.812792.9 6.6 43637.2 43 5218.0 25499.0 0.3 0.1 0.2 236.812791.2 7.0 43752.5 44 5170.5 25479.7 0.2 0.1 0.2 235.512774.1 7.2 43667.4 45 10260.2 22522.8 0.3 0.1 0.1 73.711522.7 8.1 44388.0 46 5163.2 25475.7 0.2 0.1 0.2 229.212781.7 6.8 43657.2 47 5224.2 25488.3 0.2 0.1 0.1 236.112791.0 7.3 43747.3 48 5103.9 25492.8 0.3 0.1 0.2 235.712800.0 7.1 43640.0 49 5130.6 25483.4 0.3 0.1 0.1 231.612807.5 6.7 43660.2 50 10250.4 22522.0 0.3 0.1 0.2 72.811514.1 7.8 44367.7 51 5205.0 25492.7 0.2 0.1 0.2 237.112796.9 6.8 43738.9 52 5575.1 25427.0 0.2 0.1 0.2 225.412669.0 6.7 43903.7 53 7163.6 22821.9 24.2 420.2 1642.2 157.312092.9 7.5 44329.7 54 10332.6 22497.0 0.3 0.1 0.1 73.011510.7 7.7 44421.5 55 5892.0 25451.3 0.2 0.1 0.2 229.512607.0 6.6 44186.9 56 5451.7 25383.7 0.2 0.1 0.2 231.412728.6 7.1 43803.1 57 5559.2 25364.5 0.2 0.1 0.1 226.212733.3 6.3 43890.0 58 5204.0 25501.2 0.2 0.1 0.2 230.712795.4 6.5 43738.3 59 10339.2 22535.4 0.3 0.1 0.2 72.211505.7 7.5 44460.5 60 5624.6 25275.2 0.2 0.1 0.1 222.112638.9 6.6 43767.8 61 5661.4 25326.3 0.2 0.1 0.2 221.512572.3 7.1 43789.0 62 5297.2 25459.5 0.3 0.1 0.2 211.212717.6 6.6 43692.6 63 10426.3 22482.4 0.3 0.1 0.1 74.111494.0 7.7 44484.9 ------------------------------------------------------------------------------ avg 6493.7 24645.3 1.7 25.5 99.2 196.012443.6 7.0 43912.0 min 4410.6 22482.4 0.2 0.0 0.1 72.211494.0 5.6 43323.6 max 10426.3 25606.4 24.2 420.2 1642.2 294.613020.2 8.1 44490.4 std 2038.7 1249.9 5.1 88.6 346.2 67.9 509.4 0.5 318.4 ------------------------------------------------------------------------------ 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 3400.8 19564.0 0.0 154.4 23119.2 1 3629.2 21683.1 0.0 156.3 25468.6 2 3764.2 21665.8 0.0 154.9 25584.9 3 3630.5 21645.4 0.0 163.4 25439.4 4 1238.9 2385.5 18924.0 155.9 22704.3 5 3422.5 19733.4 0.0 158.3 23314.3 6 3738.8 21626.7 0.0 154.7 25520.2 7 3638.3 21623.8 0.0 163.2 25425.3 8 3629.1 21305.9 0.0 155.0 25089.9 9 1257.5 2411.0 18874.7 157.3 22700.5 10 3750.9 21646.5 0.0 155.6 25553.0 11 3680.9 21626.6 0.0 162.7 25470.2 12 3730.9 21656.3 0.0 154.1 25541.3 13 1265.1 2466.8 18820.3 157.0 22709.3 14 3734.6 21641.3 0.3 154.3 25530.5 15 3765.4 21666.9 0.0 162.7 25595.0 16 3793.0 21655.3 0.0 154.5 25602.7 17 3725.2 21645.6 0.0 156.9 25527.7 18 1259.8 2426.0 18912.9 155.6 22754.3 19 3816.9 21696.3 0.3 162.5 25676.0 20 3560.7 19968.3 0.0 154.7 23683.7 21 3751.2 21418.6 0.0 157.6 25327.4 22 1282.0 2543.4 18751.1 155.1 22731.6 23 3811.8 21628.9 0.0 163.0 25603.7 24 3740.5 21318.0 0.3 154.3 25213.1 25 3797.9 21684.3 0.0 155.7 25637.9 26 3828.1 21664.5 0.0 155.1 25647.7 27 1262.9 2450.9 18845.8 164.2 22723.9 28 3812.3 21689.1 0.0 153.7 25655.1 29 3795.9 21672.8 0.3 158.4 25627.4 30 3822.4 21674.0 0.0 152.5 25648.9 31 1176.9 1799.9 19533.0 164.3 22674.2 32 3846.0 21760.0 0.0 152.0 25758.0 33 3834.7 21735.4 0.0 155.3 25725.3 34 3841.5 21744.4 0.3 153.3 25739.5 35 3850.9 21742.5 0.0 161.6 25755.0 36 1208.9 1990.9 19330.2 154.9 22685.0 37 3810.5 21668.9 0.0 157.9 25637.2 38 3797.6 21675.4 0.0 152.4 25625.4 39 3822.0 21654.5 0.3 162.5 25639.4 40 3792.7 21673.6 0.0 154.2 25620.5 41 1168.9 1770.9 19632.0 158.7 22730.5 42 3796.8 21687.9 0.0 153.9 25638.6 43 3830.3 21668.4 0.0 162.7 25661.4 44 3800.3 21678.6 0.3 154.1 25633.3 45 1177.3 1849.5 19495.7 156.6 22679.1 46 3804.7 21670.5 0.0 155.0 25630.2 47 3810.8 21677.1 0.0 162.3 25650.2 48 3804.6 21688.0 0.0 154.3 25646.9 49 3810.4 21672.3 0.3 156.9 25640.0 50 1160.3 1724.3 19636.9 155.5 22677.0 51 3807.8 21684.6 0.0 162.9 25655.2 52 3787.3 21639.2 0.0 154.0 25580.5 53 3484.0 19337.5 0.0 155.6 22977.1 54 1172.6 1772.4 19551.7 156.7 22653.4 55 3797.1 21653.9 0.0 163.5 25614.5 56 3744.3 21639.1 0.0 154.3 25537.7 57 3707.5 21656.6 0.0 158.5 25522.5 58 3812.5 21688.3 0.0 152.9 25653.7 59 1184.6 1881.4 19469.1 164.3 22699.4 60 3655.3 21619.5 0.0 154.9 25429.7 61 3690.9 21634.9 0.0 157.4 25483.3 62 3777.4 21681.6 0.0 155.2 25614.2 63 1150.4 1693.8 19637.7 164.2 22646.1 ------------------------------------------------- avg 3191.5 17243.8 4209.7 157.3 24802.2 -------------------------------------------------