From b8c4e09b2755bd95624f7171f6317646403ef040 Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Mon, 25 Mar 2019 19:14:08 -0500 Subject: [PATCH 1/8] Put #ifdef around #include "curl/curl.h" in kim_query.cpp --- src/KIM/kim_query.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp index 2e1f752dc1..7480703ce8 100644 --- a/src/KIM/kim_query.cpp +++ b/src/KIM/kim_query.cpp @@ -64,8 +64,10 @@ #include "input.h" #include "variable.h" +#if defined(LMP_KIM_CURL) #include #include +#endif using namespace LAMMPS_NS; From b0a07f189c96dcee7ecbda115f6a7ecca615ef22 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 25 Mar 2019 14:58:02 -0400 Subject: [PATCH 2/8] must use top-level dir to get the correct modified status --- cmake/Modules/generate_lmpgitversion.cmake | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cmake/Modules/generate_lmpgitversion.cmake b/cmake/Modules/generate_lmpgitversion.cmake index 8aead88f5f..a4aa59b262 100644 --- a/cmake/Modules/generate_lmpgitversion.cmake +++ b/cmake/Modules/generate_lmpgitversion.cmake @@ -5,15 +5,15 @@ set(temp_git_describe "(unknown)") set(temp_git_info "false") if(GIT_FOUND AND EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/../.git) set(temp_git_info "true") - execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/../.git rev-parse HEAD + execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/.. rev-parse HEAD OUTPUT_VARIABLE temp_git_commit ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE) - execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/../.git rev-parse --abbrev-ref HEAD + execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/.. rev-parse --abbrev-ref HEAD OUTPUT_VARIABLE temp_git_branch ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE) - execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/../.git describe --dirty=-modified + execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/.. describe --dirty=-modified OUTPUT_VARIABLE temp_git_describe ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE) From 4e74ccbbbeb61f81683c494d375d343eaeac554d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 25 Mar 2019 21:18:06 -0400 Subject: [PATCH 3/8] restore building developer pdf before manual pdf --- doc/Makefile | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/doc/Makefile b/doc/Makefile index 044e358bd5..5c679440b8 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -116,6 +116,13 @@ mobi: epub @echo "Conversion finished. The MOBI manual file is created." pdf: $(OBJECTS) $(ANCHORCHECK) + @(\ + cd src/Developer; \ + pdflatex developer; \ + pdflatex developer; \ + mv developer.pdf ../../Developer.pdf; \ + cd ../../; \ + ) @(\ . $(VENV)/bin/activate ;\ cp -r src/* $(RSTDIR)/ ;\ @@ -135,14 +142,7 @@ pdf: $(OBJECTS) $(ANCHORCHECK) make && \ make && \ mv LAMMPS.pdf ../Manual.pdf && \ - cd ../; - @(\ - cd src/Developer; \ - pdflatex developer; \ - pdflatex developer; \ - mv developer.pdf ../../Developer.pdf; \ - cd ../../; \ - ) + cd ../; @rm -rf latex/_sources @rm -rf latex/PDF @rm -rf latex/USER From dbd458e9e3aaf6c708d87c7c0df28654e1aa928c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 26 Mar 2019 16:35:35 -0400 Subject: [PATCH 4/8] update micelle example with corrected data file and rigid body input --- examples/micelle/data.micelle | 3065 +++++++++-------- examples/micelle/in.micelle-rigid | 86 + examples/micelle/log.27Nov18.micelle.g++.1 | 255 -- examples/micelle/log.27Nov18.micelle.g++.4 | 255 -- .../micelle/log.28Feb2019.micelle-rigid.g++.1 | 286 ++ .../micelle/log.28Feb2019.micelle-rigid.g++.4 | 286 ++ examples/micelle/log.28Feb2019.micelle.g++.1 | 256 ++ examples/micelle/log.28Feb2019.micelle.g++.4 | 256 ++ 8 files changed, 2707 insertions(+), 2038 deletions(-) create mode 100644 examples/micelle/in.micelle-rigid delete mode 100644 examples/micelle/log.27Nov18.micelle.g++.1 delete mode 100644 examples/micelle/log.27Nov18.micelle.g++.4 create mode 100644 examples/micelle/log.28Feb2019.micelle-rigid.g++.1 create mode 100644 examples/micelle/log.28Feb2019.micelle-rigid.g++.4 create mode 100644 examples/micelle/log.28Feb2019.micelle.g++.1 create mode 100644 examples/micelle/log.28Feb2019.micelle.g++.4 diff --git a/examples/micelle/data.micelle b/examples/micelle/data.micelle index e4805bceee..4f6abae3ca 100644 --- a/examples/micelle/data.micelle +++ b/examples/micelle/data.micelle @@ -1,1530 +1,1539 @@ - LAMMPS 2d micelle data file - - 1200 atoms - 300 bonds - 0 angles - 0 dihedrals - 0 impropers - - 4 atom types - 1 bond types - 0 angle types - 0 dihedral types - 0 improper types - - 0.0000000E+00 35.85686 xlo xhi - 0.0000000E+00 35.85686 ylo yhi - -0.1000000 0.1000000 zlo zhi - +LAMMPS data file. CGCMM style. atom_style bond generated by VMD/TopoTools v1.7 on Tue Mar 26 16:13:26 EDT 2019 + 1200 atoms + 300 bonds + 0 angles + 0 dihedrals + 0 impropers + 4 atom types + 1 bond types + 0 angle types + 0 dihedral types + 0 improper types + -0.392930 35.463931 xlo xhi + -0.050929 35.805932 ylo yhi + -0.100000 0.100000 zlo zhi + +# Pair Coeffs +# +# 1 1 +# 2 2 +# 3 3 +# 4 4 + +# Bond Coeffs +# +# 1 1 + Masses - - 1 1.000000 - 2 1.000000 - 3 1.000000 - 4 1.000000 - - Atoms - - 1 139 2 0.000 0.000 0.000 - 2 0 1 1.195 0.000 0.000 - 3 0 1 2.390 0.000 0.000 - 4 0 1 3.586 0.000 0.000 - 5 0 1 4.781 0.000 0.000 - 6 0 1 5.976 0.000 0.000 - 7 0 1 7.171 0.000 0.000 - 8 0 1 8.367 0.000 0.000 - 9 0 1 9.562 0.000 0.000 - 10 114 2 10.757 0.000 0.000 - 11 0 1 11.952 0.000 0.000 - 12 52 2 13.148 0.000 0.000 - 13 0 1 14.343 0.000 0.000 - 14 0 1 15.538 0.000 0.000 - 15 0 1 16.733 0.000 0.000 - 16 0 1 17.928 0.000 0.000 - 17 0 1 19.124 0.000 0.000 - 18 0 1 20.319 0.000 0.000 - 19 0 1 21.514 0.000 0.000 - 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15.538 0.000 - 399 70 2 9.562 15.538 0.000 - 400 0 1 10.757 15.538 0.000 - 401 0 1 11.952 15.538 0.000 - 402 0 1 13.148 15.538 0.000 - 403 0 1 14.343 15.538 0.000 - 404 0 1 15.538 15.538 0.000 - 405 0 1 16.733 15.538 0.000 - 406 0 1 17.928 15.538 0.000 - 407 0 1 19.124 15.538 0.000 - 408 0 1 20.319 15.538 0.000 - 409 0 1 21.514 15.538 0.000 - 410 0 1 22.709 15.538 0.000 - 411 0 1 23.905 15.538 0.000 - 412 0 1 25.100 15.538 0.000 - 413 93 2 26.295 15.538 0.000 - 414 0 1 27.490 15.538 0.000 - 415 0 1 28.685 15.538 0.000 - 416 27 2 29.881 15.538 0.000 - 417 0 1 31.076 15.538 0.000 - 418 60 2 32.271 15.538 0.000 - 419 107 2 33.466 15.538 0.000 - 420 111 2 34.662 15.538 0.000 - 421 0 1 0.000 16.733 0.000 - 422 0 1 1.195 16.733 0.000 - 423 0 1 2.390 16.733 0.000 - 424 0 1 3.586 16.733 0.000 - 425 0 1 4.781 16.733 0.000 - 426 0 1 5.976 16.733 0.000 - 427 133 2 7.171 16.733 0.000 - 428 0 1 8.367 16.733 0.000 - 429 0 1 9.562 16.733 0.000 - 430 0 1 10.757 16.733 0.000 - 431 65 2 11.952 16.733 0.000 - 432 0 1 13.148 16.733 0.000 - 433 0 1 14.343 16.733 0.000 - 434 0 1 15.538 16.733 0.000 - 435 0 1 16.733 16.733 0.000 - 436 0 1 17.928 16.733 0.000 - 437 80 2 19.124 16.733 0.000 - 438 0 1 20.319 16.733 0.000 - 439 0 1 21.514 16.733 0.000 - 440 0 1 22.709 16.733 0.000 - 441 0 1 23.905 16.733 0.000 - 442 0 1 25.100 16.733 0.000 - 443 51 2 26.295 16.733 0.000 - 444 0 1 27.490 16.733 0.000 - 445 0 1 28.685 16.733 0.000 - 446 0 1 29.881 16.733 0.000 - 447 44 2 31.076 16.733 0.000 - 448 0 1 32.271 16.733 0.000 - 449 0 1 33.466 16.733 0.000 - 450 137 2 34.662 16.733 0.000 - 451 0 1 0.000 17.928 0.000 - 452 86 2 1.195 17.928 0.000 - 453 0 1 2.390 17.928 0.000 - 454 0 1 3.586 17.928 0.000 - 455 112 2 4.781 17.928 0.000 - 456 0 1 5.976 17.928 0.000 - 457 0 1 7.171 17.928 0.000 - 458 0 1 8.367 17.928 0.000 - 459 0 1 9.562 17.928 0.000 - 460 2 2 10.757 17.928 0.000 - 461 0 1 11.952 17.928 0.000 - 462 0 1 13.148 17.928 0.000 - 463 0 1 14.343 17.928 0.000 - 464 147 2 15.538 17.928 0.000 - 465 0 1 16.733 17.928 0.000 - 466 0 1 17.928 17.928 0.000 - 467 14 2 19.124 17.928 0.000 - 468 0 1 20.319 17.928 0.000 - 469 0 1 21.514 17.928 0.000 - 470 142 2 22.709 17.928 0.000 - 471 0 1 23.905 17.928 0.000 - 472 0 1 25.100 17.928 0.000 - 473 0 1 26.295 17.928 0.000 - 474 0 1 27.490 17.928 0.000 - 475 84 2 28.685 17.928 0.000 - 476 0 1 29.881 17.928 0.000 - 477 0 1 31.076 17.928 0.000 - 478 0 1 32.271 17.928 0.000 - 479 0 1 33.466 17.928 0.000 - 480 26 2 34.662 17.928 0.000 - 481 0 1 0.000 19.124 0.000 - 482 0 1 1.195 19.124 0.000 - 483 56 2 2.390 19.124 0.000 - 484 0 1 3.586 19.124 0.000 - 485 0 1 4.781 19.124 0.000 - 486 0 1 5.976 19.124 0.000 - 487 21 2 7.171 19.124 0.000 - 488 0 1 8.367 19.124 0.000 - 489 0 1 9.562 19.124 0.000 - 490 0 1 10.757 19.124 0.000 - 491 0 1 11.952 19.124 0.000 - 492 0 1 13.148 19.124 0.000 - 493 58 2 14.343 19.124 0.000 - 494 0 1 15.538 19.124 0.000 - 495 0 1 16.733 19.124 0.000 - 496 0 1 17.928 19.124 0.000 - 497 0 1 19.124 19.124 0.000 - 498 0 1 20.319 19.124 0.000 - 499 0 1 21.514 19.124 0.000 - 500 0 1 22.709 19.124 0.000 - 501 0 1 23.905 19.124 0.000 - 502 0 1 25.100 19.124 0.000 - 503 0 1 26.295 19.124 0.000 - 504 0 1 27.490 19.124 0.000 - 505 0 1 28.685 19.124 0.000 - 506 0 1 29.881 19.124 0.000 - 507 0 1 31.076 19.124 0.000 - 508 0 1 32.271 19.124 0.000 - 509 0 1 33.466 19.124 0.000 - 510 123 2 34.662 19.124 0.000 - 511 0 1 0.000 20.319 0.000 - 512 0 1 1.195 20.319 0.000 - 513 0 1 2.390 20.319 0.000 - 514 0 1 3.586 20.319 0.000 - 515 0 1 4.781 20.319 0.000 - 516 0 1 5.976 20.319 0.000 - 517 0 1 7.171 20.319 0.000 - 518 0 1 8.367 20.319 0.000 - 519 118 2 9.562 20.319 0.000 - 520 36 2 10.757 20.319 0.000 - 521 76 2 11.952 20.319 0.000 - 522 0 1 13.148 20.319 0.000 - 523 0 1 14.343 20.319 0.000 - 524 22 2 15.538 20.319 0.000 - 525 0 1 16.733 20.319 0.000 - 526 127 2 17.928 20.319 0.000 - 527 0 1 19.124 20.319 0.000 - 528 0 1 20.319 20.319 0.000 - 529 0 1 21.514 20.319 0.000 - 530 0 1 22.709 20.319 0.000 - 531 62 2 23.905 20.319 0.000 - 532 0 1 25.100 20.319 0.000 - 533 0 1 26.295 20.319 0.000 - 534 0 1 27.490 20.319 0.000 - 535 0 1 28.685 20.319 0.000 - 536 4 2 29.881 20.319 0.000 - 537 0 1 31.076 20.319 0.000 - 538 0 1 32.271 20.319 0.000 - 539 0 1 33.466 20.319 0.000 - 540 0 1 34.662 20.319 0.000 - 541 0 1 0.000 21.514 0.000 - 542 0 1 1.195 21.514 0.000 - 543 0 1 2.390 21.514 0.000 - 544 0 1 3.586 21.514 0.000 - 545 0 1 4.781 21.514 0.000 - 546 0 1 5.976 21.514 0.000 - 547 0 1 7.171 21.514 0.000 - 548 0 1 8.367 21.514 0.000 - 549 0 1 9.562 21.514 0.000 - 550 0 1 10.757 21.514 0.000 - 551 0 1 11.952 21.514 0.000 - 552 0 1 13.148 21.514 0.000 - 553 99 2 14.343 21.514 0.000 - 554 0 1 15.538 21.514 0.000 - 555 0 1 16.733 21.514 0.000 - 556 0 1 17.928 21.514 0.000 - 557 0 1 19.124 21.514 0.000 - 558 0 1 20.319 21.514 0.000 - 559 0 1 21.514 21.514 0.000 - 560 1 2 22.709 21.514 0.000 - 561 130 2 23.905 21.514 0.000 - 562 0 1 25.100 21.514 0.000 - 563 0 1 26.295 21.514 0.000 - 564 0 1 27.490 21.514 0.000 - 565 79 2 28.685 21.514 0.000 - 566 0 1 29.881 21.514 0.000 - 567 0 1 31.076 21.514 0.000 - 568 0 1 32.271 21.514 0.000 - 569 0 1 33.466 21.514 0.000 - 570 0 1 34.662 21.514 0.000 - 571 0 1 0.000 22.709 0.000 - 572 0 1 1.195 22.709 0.000 - 573 0 1 2.390 22.709 0.000 - 574 0 1 3.586 22.709 0.000 - 575 0 1 4.781 22.709 0.000 - 576 0 1 5.976 22.709 0.000 - 577 0 1 7.171 22.709 0.000 - 578 0 1 8.367 22.709 0.000 - 579 0 1 9.562 22.709 0.000 - 580 0 1 10.757 22.709 0.000 - 581 0 1 11.952 22.709 0.000 - 582 0 1 13.148 22.709 0.000 - 583 0 1 14.343 22.709 0.000 - 584 0 1 15.538 22.709 0.000 - 585 0 1 16.733 22.709 0.000 - 586 0 1 17.928 22.709 0.000 - 587 100 2 19.124 22.709 0.000 - 588 0 1 20.319 22.709 0.000 - 589 0 1 21.514 22.709 0.000 - 590 0 1 22.709 22.709 0.000 - 591 0 1 23.905 22.709 0.000 - 592 0 1 25.100 22.709 0.000 - 593 126 2 26.295 22.709 0.000 - 594 0 1 27.490 22.709 0.000 - 595 0 1 28.685 22.709 0.000 - 596 0 1 29.881 22.709 0.000 - 597 0 1 31.076 22.709 0.000 - 598 0 1 32.271 22.709 0.000 - 599 0 1 33.466 22.709 0.000 - 600 0 1 34.662 22.709 0.000 - 601 0 1 0.000 23.905 0.000 - 602 0 1 1.195 23.905 0.000 - 603 0 1 2.390 23.905 0.000 - 604 37 2 3.586 23.905 0.000 - 605 0 1 4.781 23.905 0.000 - 606 140 2 5.976 23.905 0.000 - 607 0 1 7.171 23.905 0.000 - 608 0 1 8.367 23.905 0.000 - 609 0 1 9.562 23.905 0.000 - 610 0 1 10.757 23.905 0.000 - 611 0 1 11.952 23.905 0.000 - 612 0 1 13.148 23.905 0.000 - 613 0 1 14.343 23.905 0.000 - 614 0 1 15.538 23.905 0.000 - 615 0 1 16.733 23.905 0.000 - 616 0 1 17.928 23.905 0.000 - 617 0 1 19.124 23.905 0.000 - 618 0 1 20.319 23.905 0.000 - 619 0 1 21.514 23.905 0.000 - 620 0 1 22.709 23.905 0.000 - 621 0 1 23.905 23.905 0.000 - 622 0 1 25.100 23.905 0.000 - 623 0 1 26.295 23.905 0.000 - 624 0 1 27.490 23.905 0.000 - 625 0 1 28.685 23.905 0.000 - 626 141 2 29.881 23.905 0.000 - 627 0 1 31.076 23.905 0.000 - 628 0 1 32.271 23.905 0.000 - 629 0 1 33.466 23.905 0.000 - 630 0 1 34.662 23.905 0.000 - 631 148 2 0.000 25.100 0.000 - 632 0 1 1.195 25.100 0.000 - 633 0 1 2.390 25.100 0.000 - 634 0 1 3.586 25.100 0.000 - 635 0 1 4.781 25.100 0.000 - 636 0 1 5.976 25.100 0.000 - 637 0 1 7.171 25.100 0.000 - 638 0 1 8.367 25.100 0.000 - 639 39 2 9.562 25.100 0.000 - 640 0 1 10.757 25.100 0.000 - 641 0 1 11.952 25.100 0.000 - 642 0 1 13.148 25.100 0.000 - 643 69 2 14.343 25.100 0.000 - 644 0 1 15.538 25.100 0.000 - 645 0 1 16.733 25.100 0.000 - 646 143 2 17.928 25.100 0.000 - 647 98 2 19.124 25.100 0.000 - 648 0 1 20.319 25.100 0.000 - 649 31 2 21.514 25.100 0.000 - 650 138 2 22.709 25.100 0.000 - 651 0 1 23.905 25.100 0.000 - 652 0 1 25.100 25.100 0.000 - 653 0 1 26.295 25.100 0.000 - 654 0 1 27.490 25.100 0.000 - 655 0 1 28.685 25.100 0.000 - 656 0 1 29.881 25.100 0.000 - 657 0 1 31.076 25.100 0.000 - 658 0 1 32.271 25.100 0.000 - 659 0 1 33.466 25.100 0.000 - 660 0 1 34.662 25.100 0.000 - 661 0 1 0.000 26.295 0.000 - 662 0 1 1.195 26.295 0.000 - 663 0 1 2.390 26.295 0.000 - 664 0 1 3.586 26.295 0.000 - 665 0 1 4.781 26.295 0.000 - 666 0 1 5.976 26.295 0.000 - 667 0 1 7.171 26.295 0.000 - 668 0 1 8.367 26.295 0.000 - 669 0 1 9.562 26.295 0.000 - 670 124 2 10.757 26.295 0.000 - 671 0 1 11.952 26.295 0.000 - 672 0 1 13.148 26.295 0.000 - 673 0 1 14.343 26.295 0.000 - 674 0 1 15.538 26.295 0.000 - 675 0 1 16.733 26.295 0.000 - 676 0 1 17.928 26.295 0.000 - 677 0 1 19.124 26.295 0.000 - 678 0 1 20.319 26.295 0.000 - 679 16 2 21.514 26.295 0.000 - 680 0 1 22.709 26.295 0.000 - 681 0 1 23.905 26.295 0.000 - 682 0 1 25.100 26.295 0.000 - 683 0 1 26.295 26.295 0.000 - 684 0 1 27.490 26.295 0.000 - 685 0 1 28.685 26.295 0.000 - 686 0 1 29.881 26.295 0.000 - 687 0 1 31.076 26.295 0.000 - 688 0 1 32.271 26.295 0.000 - 689 0 1 33.466 26.295 0.000 - 690 0 1 34.662 26.295 0.000 - 691 0 1 0.000 27.490 0.000 - 692 0 1 1.195 27.490 0.000 - 693 0 1 2.390 27.490 0.000 - 694 0 1 3.586 27.490 0.000 - 695 0 1 4.781 27.490 0.000 - 696 0 1 5.976 27.490 0.000 - 697 0 1 7.171 27.490 0.000 - 698 0 1 8.367 27.490 0.000 - 699 0 1 9.562 27.490 0.000 - 700 0 1 10.757 27.490 0.000 - 701 0 1 11.952 27.490 0.000 - 702 0 1 13.148 27.490 0.000 - 703 66 2 14.343 27.490 0.000 - 704 0 1 15.538 27.490 0.000 - 705 0 1 16.733 27.490 0.000 - 706 0 1 17.928 27.490 0.000 - 707 0 1 19.124 27.490 0.000 - 708 135 2 20.319 27.490 0.000 - 709 0 1 21.514 27.490 0.000 - 710 0 1 22.709 27.490 0.000 - 711 0 1 23.905 27.490 0.000 - 712 0 1 25.100 27.490 0.000 - 713 0 1 26.295 27.490 0.000 - 714 105 2 27.490 27.490 0.000 - 715 0 1 28.685 27.490 0.000 - 716 0 1 29.881 27.490 0.000 - 717 0 1 31.076 27.490 0.000 - 718 0 1 32.271 27.490 0.000 - 719 0 1 33.466 27.490 0.000 - 720 0 1 34.662 27.490 0.000 - 721 95 2 0.000 28.685 0.000 - 722 0 1 1.195 28.685 0.000 - 723 115 2 2.390 28.685 0.000 - 724 0 1 3.586 28.685 0.000 - 725 0 1 4.781 28.685 0.000 - 726 78 2 5.976 28.685 0.000 - 727 0 1 7.171 28.685 0.000 - 728 0 1 8.367 28.685 0.000 - 729 0 1 9.562 28.685 0.000 - 730 0 1 10.757 28.685 0.000 - 731 0 1 11.952 28.685 0.000 - 732 96 2 13.148 28.685 0.000 - 733 0 1 14.343 28.685 0.000 - 734 0 1 15.538 28.685 0.000 - 735 0 1 16.733 28.685 0.000 - 736 82 2 17.928 28.685 0.000 - 737 0 1 19.124 28.685 0.000 - 738 0 1 20.319 28.685 0.000 - 739 0 1 21.514 28.685 0.000 - 740 0 1 22.709 28.685 0.000 - 741 0 1 23.905 28.685 0.000 - 742 0 1 25.100 28.685 0.000 - 743 0 1 26.295 28.685 0.000 - 744 0 1 27.490 28.685 0.000 - 745 0 1 28.685 28.685 0.000 - 746 0 1 29.881 28.685 0.000 - 747 0 1 31.076 28.685 0.000 - 748 0 1 32.271 28.685 0.000 - 749 0 1 33.466 28.685 0.000 - 750 0 1 34.662 28.685 0.000 - 751 0 1 0.000 29.881 0.000 - 752 0 1 1.195 29.881 0.000 - 753 0 1 2.390 29.881 0.000 - 754 0 1 3.586 29.881 0.000 - 755 0 1 4.781 29.881 0.000 - 756 72 2 5.976 29.881 0.000 - 757 0 1 7.171 29.881 0.000 - 758 0 1 8.367 29.881 0.000 - 759 0 1 9.562 29.881 0.000 - 760 0 1 10.757 29.881 0.000 - 761 0 1 11.952 29.881 0.000 - 762 63 2 13.148 29.881 0.000 - 763 0 1 14.343 29.881 0.000 - 764 0 1 15.538 29.881 0.000 - 765 0 1 16.733 29.881 0.000 - 766 0 1 17.928 29.881 0.000 - 767 0 1 19.124 29.881 0.000 - 768 0 1 20.319 29.881 0.000 - 769 13 2 21.514 29.881 0.000 - 770 5 2 22.709 29.881 0.000 - 771 0 1 23.905 29.881 0.000 - 772 88 2 25.100 29.881 0.000 - 773 0 1 26.295 29.881 0.000 - 774 29 2 27.490 29.881 0.000 - 775 0 1 28.685 29.881 0.000 - 776 0 1 29.881 29.881 0.000 - 777 0 1 31.076 29.881 0.000 - 778 0 1 32.271 29.881 0.000 - 779 0 1 33.466 29.881 0.000 - 780 0 1 34.662 29.881 0.000 - 781 0 1 0.000 31.076 0.000 - 782 0 1 1.195 31.076 0.000 - 783 149 2 2.390 31.076 0.000 - 784 0 1 3.586 31.076 0.000 - 785 46 2 4.781 31.076 0.000 - 786 0 1 5.976 31.076 0.000 - 787 0 1 7.171 31.076 0.000 - 788 0 1 8.367 31.076 0.000 - 789 0 1 9.562 31.076 0.000 - 790 0 1 10.757 31.076 0.000 - 791 0 1 11.952 31.076 0.000 - 792 0 1 13.148 31.076 0.000 - 793 0 1 14.343 31.076 0.000 - 794 0 1 15.538 31.076 0.000 - 795 0 1 16.733 31.076 0.000 - 796 0 1 17.928 31.076 0.000 - 797 0 1 19.124 31.076 0.000 - 798 0 1 20.319 31.076 0.000 - 799 0 1 21.514 31.076 0.000 - 800 0 1 22.709 31.076 0.000 - 801 0 1 23.905 31.076 0.000 - 802 0 1 25.100 31.076 0.000 - 803 0 1 26.295 31.076 0.000 - 804 0 1 27.490 31.076 0.000 - 805 0 1 28.685 31.076 0.000 - 806 0 1 29.881 31.076 0.000 - 807 0 1 31.076 31.076 0.000 - 808 0 1 32.271 31.076 0.000 - 809 0 1 33.466 31.076 0.000 - 810 0 1 34.662 31.076 0.000 - 811 0 1 0.000 32.271 0.000 - 812 0 1 1.195 32.271 0.000 - 813 92 2 2.390 32.271 0.000 - 814 0 1 3.586 32.271 0.000 - 815 0 1 4.781 32.271 0.000 - 816 0 1 5.976 32.271 0.000 - 817 0 1 7.171 32.271 0.000 - 818 0 1 8.367 32.271 0.000 - 819 91 2 9.562 32.271 0.000 - 820 0 1 10.757 32.271 0.000 - 821 0 1 11.952 32.271 0.000 - 822 0 1 13.148 32.271 0.000 - 823 0 1 14.343 32.271 0.000 - 824 0 1 15.538 32.271 0.000 - 825 0 1 16.733 32.271 0.000 - 826 7 2 17.928 32.271 0.000 - 827 0 1 19.124 32.271 0.000 - 828 0 1 20.319 32.271 0.000 - 829 0 1 21.514 32.271 0.000 - 830 0 1 22.709 32.271 0.000 - 831 83 2 23.905 32.271 0.000 - 832 0 1 25.100 32.271 0.000 - 833 0 1 26.295 32.271 0.000 - 834 87 2 27.490 32.271 0.000 - 835 0 1 28.685 32.271 0.000 - 836 0 1 29.881 32.271 0.000 - 837 0 1 31.076 32.271 0.000 - 838 0 1 32.271 32.271 0.000 - 839 0 1 33.466 32.271 0.000 - 840 0 1 34.662 32.271 0.000 - 841 25 2 0.000 33.466 0.000 - 842 150 2 1.195 33.466 0.000 - 843 0 1 2.390 33.466 0.000 - 844 0 1 3.586 33.466 0.000 - 845 0 1 4.781 33.466 0.000 - 846 19 2 5.976 33.466 0.000 - 847 0 1 7.171 33.466 0.000 - 848 0 1 8.367 33.466 0.000 - 849 0 1 9.562 33.466 0.000 - 850 0 1 10.757 33.466 0.000 - 851 0 1 11.952 33.466 0.000 - 852 0 1 13.148 33.466 0.000 - 853 0 1 14.343 33.466 0.000 - 854 77 2 15.538 33.466 0.000 - 855 125 2 16.733 33.466 0.000 - 856 0 1 17.928 33.466 0.000 - 857 0 1 19.124 33.466 0.000 - 858 0 1 20.319 33.466 0.000 - 859 103 2 21.514 33.466 0.000 - 860 28 2 22.709 33.466 0.000 - 861 0 1 23.905 33.466 0.000 - 862 0 1 25.100 33.466 0.000 - 863 0 1 26.295 33.466 0.000 - 864 0 1 27.490 33.466 0.000 - 865 0 1 28.685 33.466 0.000 - 866 0 1 29.881 33.466 0.000 - 867 144 2 31.076 33.466 0.000 - 868 85 2 32.271 33.466 0.000 - 869 43 2 33.466 33.466 0.000 - 870 0 1 34.662 33.466 0.000 - 871 0 1 0.000 34.662 0.000 - 872 0 1 1.195 34.662 0.000 - 873 0 1 2.390 34.662 0.000 - 874 0 1 3.586 34.662 0.000 - 875 0 1 4.781 34.662 0.000 - 876 59 2 5.976 34.662 0.000 - 877 0 1 7.171 34.662 0.000 - 878 122 2 8.367 34.662 0.000 - 879 0 1 9.562 34.662 0.000 - 880 18 2 10.757 34.662 0.000 - 881 45 2 11.952 34.662 0.000 - 882 0 1 13.148 34.662 0.000 - 883 0 1 14.343 34.662 0.000 - 884 0 1 15.538 34.662 0.000 - 885 0 1 16.733 34.662 0.000 - 886 0 1 17.928 34.662 0.000 - 887 0 1 19.124 34.662 0.000 - 888 0 1 20.319 34.662 0.000 - 889 0 1 21.514 34.662 0.000 - 890 0 1 22.709 34.662 0.000 - 891 0 1 23.905 34.662 0.000 - 892 0 1 25.100 34.662 0.000 - 893 0 1 26.295 34.662 0.000 - 894 55 2 27.490 34.662 0.000 - 895 0 1 28.685 34.662 0.000 - 896 0 1 29.881 34.662 0.000 - 897 23 2 31.076 34.662 0.000 - 898 0 1 32.271 34.662 0.000 - 899 0 1 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33.466000 11.952000 0.000000 # 1 +330 1 1 34.661999 11.952000 0.000000 # 1 +331 1 1 0.000000 13.148000 0.000000 # 1 +332 11 2 1.195000 13.148000 0.000000 # 2 +333 55 2 2.390000 13.148000 0.000000 # 2 +334 1 1 3.586000 13.148000 0.000000 # 1 +335 1 1 4.781000 13.148000 0.000000 # 1 +336 1 1 5.976000 13.148000 0.000000 # 1 +337 1 1 7.171000 13.148000 0.000000 # 1 +338 1 1 8.367000 13.148000 0.000000 # 1 +339 21 2 9.562000 13.148000 0.000000 # 2 +340 1 1 10.757000 13.148000 0.000000 # 1 +341 1 1 11.952000 13.148000 0.000000 # 1 +342 1 1 13.148000 13.148000 0.000000 # 1 +343 12 2 14.343000 13.148000 0.000000 # 2 +344 1 1 15.538000 13.148000 0.000000 # 1 +345 1 1 16.733000 13.148000 0.000000 # 1 +346 1 1 17.927999 13.148000 0.000000 # 1 +347 1 1 19.124001 13.148000 0.000000 # 1 +348 1 1 20.319000 13.148000 0.000000 # 1 +349 18 2 21.514000 13.148000 0.000000 # 2 +350 1 1 22.709000 13.148000 0.000000 # 1 +351 1 1 23.905001 13.148000 0.000000 # 1 +352 1 1 25.100000 13.148000 0.000000 # 1 +353 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1 +401 1 1 11.952000 15.538000 0.000000 # 1 +402 1 1 13.148000 15.538000 0.000000 # 1 +403 1 1 14.343000 15.538000 0.000000 # 1 +404 1 1 15.538000 15.538000 0.000000 # 1 +405 1 1 16.733000 15.538000 0.000000 # 1 +406 1 1 17.927999 15.538000 0.000000 # 1 +407 1 1 19.124001 15.538000 0.000000 # 1 +408 1 1 20.319000 15.538000 0.000000 # 1 +409 1 1 21.514000 15.538000 0.000000 # 1 +410 1 1 22.709000 15.538000 0.000000 # 1 +411 1 1 23.905001 15.538000 0.000000 # 1 +412 1 1 25.100000 15.538000 0.000000 # 1 +413 94 2 26.295000 15.538000 0.000000 # 2 +414 1 1 27.490000 15.538000 0.000000 # 1 +415 1 1 28.684999 15.538000 0.000000 # 1 +416 28 2 29.881001 15.538000 0.000000 # 2 +417 1 1 31.076000 15.538000 0.000000 # 1 +418 61 2 32.271000 15.538000 0.000000 # 2 +419 108 2 33.466000 15.538000 0.000000 # 2 +420 112 2 34.661999 15.538000 0.000000 # 2 +421 1 1 0.000000 16.733000 0.000000 # 1 +422 1 1 1.195000 16.733000 0.000000 # 1 +423 1 1 2.390000 16.733000 0.000000 # 1 +424 1 1 3.586000 16.733000 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25.100000 17.927999 0.000000 # 1 +473 1 1 26.295000 17.927999 0.000000 # 1 +474 1 1 27.490000 17.927999 0.000000 # 1 +475 85 2 28.684999 17.927999 0.000000 # 2 +476 1 1 29.881001 17.927999 0.000000 # 1 +477 1 1 31.076000 17.927999 0.000000 # 1 +478 1 1 32.271000 17.927999 0.000000 # 1 +479 1 1 33.466000 17.927999 0.000000 # 1 +480 27 2 34.661999 17.927999 0.000000 # 2 +481 1 1 0.000000 19.124001 0.000000 # 1 +482 1 1 1.195000 19.124001 0.000000 # 1 +483 57 2 2.390000 19.124001 0.000000 # 2 +484 1 1 3.586000 19.124001 0.000000 # 1 +485 1 1 4.781000 19.124001 0.000000 # 1 +486 1 1 5.976000 19.124001 0.000000 # 1 +487 22 2 7.171000 19.124001 0.000000 # 2 +488 1 1 8.367000 19.124001 0.000000 # 1 +489 1 1 9.562000 19.124001 0.000000 # 1 +490 1 1 10.757000 19.124001 0.000000 # 1 +491 1 1 11.952000 19.124001 0.000000 # 1 +492 1 1 13.148000 19.124001 0.000000 # 1 +493 59 2 14.343000 19.124001 0.000000 # 2 +494 1 1 15.538000 19.124001 0.000000 # 1 +495 1 1 16.733000 19.124001 0.000000 # 1 +496 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21.514000 0.000000 # 1 +568 1 1 32.271000 21.514000 0.000000 # 1 +569 1 1 33.466000 21.514000 0.000000 # 1 +570 1 1 34.661999 21.514000 0.000000 # 1 +571 1 1 0.000000 22.709000 0.000000 # 1 +572 1 1 1.195000 22.709000 0.000000 # 1 +573 1 1 2.390000 22.709000 0.000000 # 1 +574 1 1 3.586000 22.709000 0.000000 # 1 +575 1 1 4.781000 22.709000 0.000000 # 1 +576 1 1 5.976000 22.709000 0.000000 # 1 +577 1 1 7.171000 22.709000 0.000000 # 1 +578 1 1 8.367000 22.709000 0.000000 # 1 +579 1 1 9.562000 22.709000 0.000000 # 1 +580 1 1 10.757000 22.709000 0.000000 # 1 +581 1 1 11.952000 22.709000 0.000000 # 1 +582 1 1 13.148000 22.709000 0.000000 # 1 +583 1 1 14.343000 22.709000 0.000000 # 1 +584 1 1 15.538000 22.709000 0.000000 # 1 +585 1 1 16.733000 22.709000 0.000000 # 1 +586 1 1 17.927999 22.709000 0.000000 # 1 +587 101 2 19.124001 22.709000 0.000000 # 2 +588 1 1 20.319000 22.709000 0.000000 # 1 +589 1 1 21.514000 22.709000 0.000000 # 1 +590 1 1 22.709000 22.709000 0.000000 # 1 +591 1 1 23.905001 22.709000 0.000000 # 1 +592 1 1 25.100000 22.709000 0.000000 # 1 +593 127 2 26.295000 22.709000 0.000000 # 2 +594 1 1 27.490000 22.709000 0.000000 # 1 +595 1 1 28.684999 22.709000 0.000000 # 1 +596 1 1 29.881001 22.709000 0.000000 # 1 +597 1 1 31.076000 22.709000 0.000000 # 1 +598 1 1 32.271000 22.709000 0.000000 # 1 +599 1 1 33.466000 22.709000 0.000000 # 1 +600 1 1 34.661999 22.709000 0.000000 # 1 +601 1 1 0.000000 23.905001 0.000000 # 1 +602 1 1 1.195000 23.905001 0.000000 # 1 +603 1 1 2.390000 23.905001 0.000000 # 1 +604 38 2 3.586000 23.905001 0.000000 # 2 +605 1 1 4.781000 23.905001 0.000000 # 1 +606 141 2 5.976000 23.905001 0.000000 # 2 +607 1 1 7.171000 23.905001 0.000000 # 1 +608 1 1 8.367000 23.905001 0.000000 # 1 +609 1 1 9.562000 23.905001 0.000000 # 1 +610 1 1 10.757000 23.905001 0.000000 # 1 +611 1 1 11.952000 23.905001 0.000000 # 1 +612 1 1 13.148000 23.905001 0.000000 # 1 +613 1 1 14.343000 23.905001 0.000000 # 1 +614 1 1 15.538000 23.905001 0.000000 # 1 +615 1 1 16.733000 23.905001 0.000000 # 1 +616 1 1 17.927999 23.905001 0.000000 # 1 +617 1 1 19.124001 23.905001 0.000000 # 1 +618 1 1 20.319000 23.905001 0.000000 # 1 +619 1 1 21.514000 23.905001 0.000000 # 1 +620 1 1 22.709000 23.905001 0.000000 # 1 +621 1 1 23.905001 23.905001 0.000000 # 1 +622 1 1 25.100000 23.905001 0.000000 # 1 +623 1 1 26.295000 23.905001 0.000000 # 1 +624 1 1 27.490000 23.905001 0.000000 # 1 +625 1 1 28.684999 23.905001 0.000000 # 1 +626 142 2 29.881001 23.905001 0.000000 # 2 +627 1 1 31.076000 23.905001 0.000000 # 1 +628 1 1 32.271000 23.905001 0.000000 # 1 +629 1 1 33.466000 23.905001 0.000000 # 1 +630 1 1 34.661999 23.905001 0.000000 # 1 +631 149 2 35.856861 25.100000 0.000000 # 2 +632 1 1 1.195000 25.100000 0.000000 # 1 +633 1 1 2.390000 25.100000 0.000000 # 1 +634 1 1 3.586000 25.100000 0.000000 # 1 +635 1 1 4.781000 25.100000 0.000000 # 1 +636 1 1 5.976000 25.100000 0.000000 # 1 +637 1 1 7.171000 25.100000 0.000000 # 1 +638 1 1 8.367000 25.100000 0.000000 # 1 +639 40 2 9.562000 25.100000 0.000000 # 2 +640 1 1 10.757000 25.100000 0.000000 # 1 +641 1 1 11.952000 25.100000 0.000000 # 1 +642 1 1 13.148000 25.100000 0.000000 # 1 +643 70 2 14.343000 25.100000 0.000000 # 2 +644 1 1 15.538000 25.100000 0.000000 # 1 +645 1 1 16.733000 25.100000 0.000000 # 1 +646 144 2 17.927999 25.100000 0.000000 # 2 +647 99 2 19.124001 25.100000 0.000000 # 2 +648 1 1 20.319000 25.100000 0.000000 # 1 +649 32 2 21.514000 25.100000 0.000000 # 2 +650 139 2 22.709000 25.100000 0.000000 # 2 +651 1 1 23.905001 25.100000 0.000000 # 1 +652 1 1 25.100000 25.100000 0.000000 # 1 +653 1 1 26.295000 25.100000 0.000000 # 1 +654 1 1 27.490000 25.100000 0.000000 # 1 +655 1 1 28.684999 25.100000 0.000000 # 1 +656 1 1 29.881001 25.100000 0.000000 # 1 +657 1 1 31.076000 25.100000 0.000000 # 1 +658 1 1 32.271000 25.100000 0.000000 # 1 +659 1 1 33.466000 25.100000 0.000000 # 1 +660 1 1 34.661999 25.100000 0.000000 # 1 +661 1 1 0.000000 26.295000 0.000000 # 1 +662 1 1 1.195000 26.295000 0.000000 # 1 +663 1 1 2.390000 26.295000 0.000000 # 1 +664 1 1 3.586000 26.295000 0.000000 # 1 +665 1 1 4.781000 26.295000 0.000000 # 1 +666 1 1 5.976000 26.295000 0.000000 # 1 +667 1 1 7.171000 26.295000 0.000000 # 1 +668 1 1 8.367000 26.295000 0.000000 # 1 +669 1 1 9.562000 26.295000 0.000000 # 1 +670 125 2 10.757000 26.295000 0.000000 # 2 +671 1 1 11.952000 26.295000 0.000000 # 1 +672 1 1 13.148000 26.295000 0.000000 # 1 +673 1 1 14.343000 26.295000 0.000000 # 1 +674 1 1 15.538000 26.295000 0.000000 # 1 +675 1 1 16.733000 26.295000 0.000000 # 1 +676 1 1 17.927999 26.295000 0.000000 # 1 +677 1 1 19.124001 26.295000 0.000000 # 1 +678 1 1 20.319000 26.295000 0.000000 # 1 +679 17 2 21.514000 26.295000 0.000000 # 2 +680 1 1 22.709000 26.295000 0.000000 # 1 +681 1 1 23.905001 26.295000 0.000000 # 1 +682 1 1 25.100000 26.295000 0.000000 # 1 +683 1 1 26.295000 26.295000 0.000000 # 1 +684 1 1 27.490000 26.295000 0.000000 # 1 +685 1 1 28.684999 26.295000 0.000000 # 1 +686 1 1 29.881001 26.295000 0.000000 # 1 +687 1 1 31.076000 26.295000 0.000000 # 1 +688 1 1 32.271000 26.295000 0.000000 # 1 +689 1 1 33.466000 26.295000 0.000000 # 1 +690 1 1 34.661999 26.295000 0.000000 # 1 +691 1 1 0.000000 27.490000 0.000000 # 1 +692 1 1 1.195000 27.490000 0.000000 # 1 +693 1 1 2.390000 27.490000 0.000000 # 1 +694 1 1 3.586000 27.490000 0.000000 # 1 +695 1 1 4.781000 27.490000 0.000000 # 1 +696 1 1 5.976000 27.490000 0.000000 # 1 +697 1 1 7.171000 27.490000 0.000000 # 1 +698 1 1 8.367000 27.490000 0.000000 # 1 +699 1 1 9.562000 27.490000 0.000000 # 1 +700 1 1 10.757000 27.490000 0.000000 # 1 +701 1 1 11.952000 27.490000 0.000000 # 1 +702 1 1 13.148000 27.490000 0.000000 # 1 +703 67 2 14.343000 27.490000 0.000000 # 2 +704 1 1 15.538000 27.490000 0.000000 # 1 +705 1 1 16.733000 27.490000 0.000000 # 1 +706 1 1 17.927999 27.490000 0.000000 # 1 +707 1 1 19.124001 27.490000 0.000000 # 1 +708 136 2 20.319000 27.490000 0.000000 # 2 +709 1 1 21.514000 27.490000 0.000000 # 1 +710 1 1 22.709000 27.490000 0.000000 # 1 +711 1 1 23.905001 27.490000 0.000000 # 1 +712 1 1 25.100000 27.490000 0.000000 # 1 +713 1 1 26.295000 27.490000 0.000000 # 1 +714 106 2 27.490000 27.490000 0.000000 # 2 +715 1 1 28.684999 27.490000 0.000000 # 1 +716 1 1 29.881001 27.490000 0.000000 # 1 +717 1 1 31.076000 27.490000 0.000000 # 1 +718 1 1 32.271000 27.490000 0.000000 # 1 +719 1 1 33.466000 27.490000 0.000000 # 1 +720 1 1 34.661999 27.490000 0.000000 # 1 +721 96 2 0.000000 28.684999 0.000000 # 2 +722 1 1 1.195000 28.684999 0.000000 # 1 +723 116 2 2.390000 28.684999 0.000000 # 2 +724 1 1 3.586000 28.684999 0.000000 # 1 +725 1 1 4.781000 28.684999 0.000000 # 1 +726 79 2 5.976000 28.684999 0.000000 # 2 +727 1 1 7.171000 28.684999 0.000000 # 1 +728 1 1 8.367000 28.684999 0.000000 # 1 +729 1 1 9.562000 28.684999 0.000000 # 1 +730 1 1 10.757000 28.684999 0.000000 # 1 +731 1 1 11.952000 28.684999 0.000000 # 1 +732 97 2 13.148000 28.684999 0.000000 # 2 +733 1 1 14.343000 28.684999 0.000000 # 1 +734 1 1 15.538000 28.684999 0.000000 # 1 +735 1 1 16.733000 28.684999 0.000000 # 1 +736 83 2 17.927999 28.684999 0.000000 # 2 +737 1 1 19.124001 28.684999 0.000000 # 1 +738 1 1 20.319000 28.684999 0.000000 # 1 +739 1 1 21.514000 28.684999 0.000000 # 1 +740 1 1 22.709000 28.684999 0.000000 # 1 +741 1 1 23.905001 28.684999 0.000000 # 1 +742 1 1 25.100000 28.684999 0.000000 # 1 +743 1 1 26.295000 28.684999 0.000000 # 1 +744 1 1 27.490000 28.684999 0.000000 # 1 +745 1 1 28.684999 28.684999 0.000000 # 1 +746 1 1 29.881001 28.684999 0.000000 # 1 +747 1 1 31.076000 28.684999 0.000000 # 1 +748 1 1 32.271000 28.684999 0.000000 # 1 +749 1 1 33.466000 28.684999 0.000000 # 1 +750 1 1 34.661999 28.684999 0.000000 # 1 +751 1 1 0.000000 29.881001 0.000000 # 1 +752 1 1 1.195000 29.881001 0.000000 # 1 +753 1 1 2.390000 29.881001 0.000000 # 1 +754 1 1 3.586000 29.881001 0.000000 # 1 +755 1 1 4.781000 29.881001 0.000000 # 1 +756 73 2 5.976000 29.881001 0.000000 # 2 +757 1 1 7.171000 29.881001 0.000000 # 1 +758 1 1 8.367000 29.881001 0.000000 # 1 +759 1 1 9.562000 29.881001 0.000000 # 1 +760 1 1 10.757000 29.881001 0.000000 # 1 +761 1 1 11.952000 29.881001 0.000000 # 1 +762 64 2 13.148000 29.881001 0.000000 # 2 +763 1 1 14.343000 29.881001 0.000000 # 1 +764 1 1 15.538000 29.881001 0.000000 # 1 +765 1 1 16.733000 29.881001 0.000000 # 1 +766 1 1 17.927999 29.881001 0.000000 # 1 +767 1 1 19.124001 29.881001 0.000000 # 1 +768 1 1 20.319000 29.881001 0.000000 # 1 +769 14 2 21.514000 29.881001 0.000000 # 2 +770 6 2 22.709000 29.881001 0.000000 # 2 +771 1 1 23.905001 29.881001 0.000000 # 1 +772 89 2 25.100000 29.881001 0.000000 # 2 +773 1 1 26.295000 29.881001 0.000000 # 1 +774 30 2 27.490000 29.881001 0.000000 # 2 +775 1 1 28.684999 29.881001 0.000000 # 1 +776 1 1 29.881001 29.881001 0.000000 # 1 +777 1 1 31.076000 29.881001 0.000000 # 1 +778 1 1 32.271000 29.881001 0.000000 # 1 +779 1 1 33.466000 29.881001 0.000000 # 1 +780 1 1 34.661999 29.881001 0.000000 # 1 +781 1 1 0.000000 31.076000 0.000000 # 1 +782 1 1 1.195000 31.076000 0.000000 # 1 +783 150 2 2.390000 31.076000 0.000000 # 2 +784 1 1 3.586000 31.076000 0.000000 # 1 +785 47 2 4.781000 31.076000 0.000000 # 2 +786 1 1 5.976000 31.076000 0.000000 # 1 +787 1 1 7.171000 31.076000 0.000000 # 1 +788 1 1 8.367000 31.076000 0.000000 # 1 +789 1 1 9.562000 31.076000 0.000000 # 1 +790 1 1 10.757000 31.076000 0.000000 # 1 +791 1 1 11.952000 31.076000 0.000000 # 1 +792 1 1 13.148000 31.076000 0.000000 # 1 +793 1 1 14.343000 31.076000 0.000000 # 1 +794 1 1 15.538000 31.076000 0.000000 # 1 +795 1 1 16.733000 31.076000 0.000000 # 1 +796 1 1 17.927999 31.076000 0.000000 # 1 +797 1 1 19.124001 31.076000 0.000000 # 1 +798 1 1 20.319000 31.076000 0.000000 # 1 +799 1 1 21.514000 31.076000 0.000000 # 1 +800 1 1 22.709000 31.076000 0.000000 # 1 +801 1 1 23.905001 31.076000 0.000000 # 1 +802 1 1 25.100000 31.076000 0.000000 # 1 +803 1 1 26.295000 31.076000 0.000000 # 1 +804 1 1 27.490000 31.076000 0.000000 # 1 +805 1 1 28.684999 31.076000 0.000000 # 1 +806 1 1 29.881001 31.076000 0.000000 # 1 +807 1 1 31.076000 31.076000 0.000000 # 1 +808 1 1 32.271000 31.076000 0.000000 # 1 +809 1 1 33.466000 31.076000 0.000000 # 1 +810 1 1 34.661999 31.076000 0.000000 # 1 +811 1 1 0.000000 32.271000 0.000000 # 1 +812 1 1 1.195000 32.271000 0.000000 # 1 +813 93 2 2.390000 32.271000 0.000000 # 2 +814 1 1 3.586000 32.271000 0.000000 # 1 +815 1 1 4.781000 32.271000 0.000000 # 1 +816 1 1 5.976000 32.271000 0.000000 # 1 +817 1 1 7.171000 32.271000 0.000000 # 1 +818 1 1 8.367000 32.271000 0.000000 # 1 +819 92 2 9.562000 32.271000 0.000000 # 2 +820 1 1 10.757000 32.271000 0.000000 # 1 +821 1 1 11.952000 32.271000 0.000000 # 1 +822 1 1 13.148000 32.271000 0.000000 # 1 +823 1 1 14.343000 32.271000 0.000000 # 1 +824 1 1 15.538000 32.271000 0.000000 # 1 +825 1 1 16.733000 32.271000 0.000000 # 1 +826 8 2 17.927999 32.271000 0.000000 # 2 +827 1 1 19.124001 32.271000 0.000000 # 1 +828 1 1 20.319000 32.271000 0.000000 # 1 +829 1 1 21.514000 32.271000 0.000000 # 1 +830 1 1 22.709000 32.271000 0.000000 # 1 +831 84 2 23.905001 32.271000 0.000000 # 2 +832 1 1 25.100000 32.271000 0.000000 # 1 +833 1 1 26.295000 32.271000 0.000000 # 1 +834 88 2 27.490000 32.271000 0.000000 # 2 +835 1 1 28.684999 32.271000 0.000000 # 1 +836 1 1 29.881001 32.271000 0.000000 # 1 +837 1 1 31.076000 32.271000 0.000000 # 1 +838 1 1 32.271000 32.271000 0.000000 # 1 +839 1 1 33.466000 32.271000 0.000000 # 1 +840 1 1 34.661999 32.271000 0.000000 # 1 +841 26 2 0.000000 33.466000 0.000000 # 2 +842 151 2 1.195000 33.466000 0.000000 # 2 +843 1 1 2.390000 33.466000 0.000000 # 1 +844 1 1 3.586000 33.466000 0.000000 # 1 +845 1 1 4.781000 33.466000 0.000000 # 1 +846 20 2 5.976000 33.466000 0.000000 # 2 +847 1 1 7.171000 33.466000 0.000000 # 1 +848 1 1 8.367000 33.466000 0.000000 # 1 +849 1 1 9.562000 33.466000 0.000000 # 1 +850 1 1 10.757000 33.466000 0.000000 # 1 +851 1 1 11.952000 33.466000 0.000000 # 1 +852 1 1 13.148000 33.466000 0.000000 # 1 +853 1 1 14.343000 33.466000 0.000000 # 1 +854 78 2 15.538000 33.466000 0.000000 # 2 +855 126 2 16.733000 33.466000 0.000000 # 2 +856 1 1 17.927999 33.466000 0.000000 # 1 +857 1 1 19.124001 33.466000 0.000000 # 1 +858 1 1 20.319000 33.466000 0.000000 # 1 +859 104 2 21.514000 33.466000 0.000000 # 2 +860 29 2 22.709000 33.466000 0.000000 # 2 +861 1 1 23.905001 33.466000 0.000000 # 1 +862 1 1 25.100000 33.466000 0.000000 # 1 +863 1 1 26.295000 33.466000 0.000000 # 1 +864 1 1 27.490000 33.466000 0.000000 # 1 +865 1 1 28.684999 33.466000 0.000000 # 1 +866 1 1 29.881001 33.466000 0.000000 # 1 +867 145 2 31.076000 33.466000 0.000000 # 2 +868 86 2 32.271000 33.466000 0.000000 # 2 +869 44 2 33.466000 33.466000 0.000000 # 2 +870 1 1 34.661999 33.466000 0.000000 # 1 +871 1 1 0.000000 34.661999 0.000000 # 1 +872 1 1 1.195000 34.661999 0.000000 # 1 +873 1 1 2.390000 34.661999 0.000000 # 1 +874 1 1 3.586000 34.661999 0.000000 # 1 +875 1 1 4.781000 34.661999 0.000000 # 1 +876 60 2 5.976000 34.661999 0.000000 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34.661999 0.000000 # 2 +901 2 3 23.445999 21.656000 0.000000 # 3 +902 2 4 24.181999 21.798000 0.000000 # 4 +903 3 3 10.203000 17.423000 0.000000 # 3 +904 3 4 9.649000 16.917999 0.000000 # 4 +905 4 3 8.904000 4.421000 0.000000 # 3 +906 4 4 8.245000 4.062000 0.000000 # 4 +907 5 3 30.011999 21.056999 0.000000 # 3 +908 5 4 30.143999 21.796000 0.000000 # 4 +909 6 3 21.972000 29.746000 0.000000 # 3 +910 6 4 21.233999 29.611000 0.000000 # 4 +911 7 3 32.971001 8.637000 0.000000 # 3 +912 7 4 33.669998 8.907000 0.000000 # 4 +913 8 3 18.650999 32.471001 0.000000 # 3 +914 8 4 19.374001 32.671001 0.000000 # 4 +915 9 3 2.971000 14.818000 0.000000 # 3 +916 9 4 3.551000 15.293000 0.000000 # 4 +917 10 3 20.785000 14.519000 0.000000 # 3 +918 10 4 20.056000 14.695000 0.000000 # 4 +919 11 3 1.764000 12.658000 0.000000 # 3 +920 11 4 2.332000 12.169000 0.000000 # 4 +921 12 3 14.987000 12.763000 0.000000 # 3 +922 12 4 15.630000 12.378000 0.000000 # 4 +923 13 3 24.552000 8.879000 0.000000 # 3 +924 13 4 24.004000 9.391000 0.000000 # 4 +925 14 3 20.962999 29.372000 0.000000 # 3 +926 14 4 20.412001 28.864000 0.000000 # 4 +927 15 3 19.031000 18.673000 0.000000 # 3 +928 15 4 18.938999 19.417000 0.000000 # 4 +929 16 3 12.725000 6.552000 0.000000 # 3 +930 16 4 12.302000 5.933000 0.000000 # 4 +931 17 3 21.105000 25.667000 0.000000 # 3 +932 17 4 20.695000 25.038000 0.000000 # 4 +933 18 3 22.261999 13.198000 0.000000 # 3 +934 18 4 23.011000 13.249000 0.000000 # 4 +935 19 3 11.459000 34.398998 0.000000 # 3 +936 19 4 12.162000 34.136002 0.000000 # 4 +937 20 3 5.247000 33.289001 0.000000 # 3 +938 20 4 4.519000 33.112000 0.000000 # 4 +939 21 3 9.628000 12.400000 0.000000 # 3 +940 21 4 9.694000 11.653000 0.000000 # 4 +941 22 3 7.454000 19.819000 0.000000 # 3 +942 22 4 7.736000 20.513000 0.000000 # 4 +943 23 3 16.281000 20.219000 0.000000 # 3 +944 23 4 17.025000 20.118999 0.000000 # 4 +945 24 3 30.370001 34.916000 0.000000 # 3 +946 24 4 29.665001 35.169998 0.000000 # 4 +947 25 3 5.151000 1.738000 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0.3 bin +neigh_modify delay 5 + +atom_style bond + +# Soft potential push-off + +read_data data.micelle +special_bonds fene + +pair_style soft 1.12246 +pair_coeff * * 0.0 1.12246 + +bond_style harmonic +bond_coeff 1 50.0 0.75 + +velocity all create 0.45 2349852 + +variable prefactor equal ramp(1.0,20.0) + +fix 1 all nve +fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 +fix 3 all adapt 1 pair soft a * * v_prefactor +fix 4 all enforce2d + +thermo 50 +run 1000 + +unfix 3 + +# Main run + +pair_style lj/cut 2.5 + +# solvent/head - full-size and long-range + +pair_coeff 1 1 1.0 1.0 2.5 +pair_coeff 2 2 1.0 1.0 2.5 +pair_coeff 1 2 1.0 1.0 2.5 + +# tail/tail - size-averaged and long-range + +pair_coeff 3 3 1.0 0.75 2.5 +pair_coeff 4 4 1.0 0.50 2.5 +pair_coeff 3 4 1.0 0.67 2.5 + +# solvent/tail - full-size and repulsive + +pair_coeff 1 3 1.0 1.0 1.12246 +pair_coeff 1 4 1.0 1.0 1.12246 + +# head/tail - size-averaged and repulsive + +pair_coeff 2 3 1.0 0.88 1.12246 +pair_coeff 2 4 1.0 0.75 1.12246 + +thermo 1000 + +#dump 1 all atom 2000 dump.micelle + +#dump 2 all image 2000 image.*.jpg type type zoom 1.6 +#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +#dump 3 all movie 2000 movie.mpg type type zoom 1.6 +#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +reset_timestep 0 +group solvent molecule 0 +group solute subtract all solvent +unfix 1 +unfix 2 +unfix 4 +fix 1 solvent nve +fix 2 solvent temp/rescale 100 0.45 0.45 0.02 1.0 +fix 5 solute rigid molecule langevin 0.45 0.45 0.5 112211 +fix 4 all enforce2d +run 20000 +unfix 5 +unfix 4 +fix 5 solute rigid/small molecule langevin 0.45 0.45 0.5 112211 +fix 4 all enforce2d +run 20000 diff --git a/examples/micelle/log.27Nov18.micelle.g++.1 b/examples/micelle/log.27Nov18.micelle.g++.1 deleted file mode 100644 index 30a965e041..0000000000 --- a/examples/micelle/log.27Nov18.micelle.g++.1 +++ /dev/null @@ -1,255 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# 2d micelle simulation - -dimension 2 - -neighbor 0.3 bin -neigh_modify delay 5 - -atom_style bond - -# Soft potential push-off - -read_data data.micelle - orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 1200 atoms - scanning bonds ... - 1 = max bonds/atom - reading bonds ... - 300 bonds - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors -special_bonds fene - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - -pair_style soft 1.12246 -pair_coeff * * 0.0 1.12246 - -bond_style harmonic -bond_coeff 1 50.0 0.75 - -velocity all create 0.45 2349852 - -variable prefactor equal ramp(1.0,20.0) - -fix 1 all nve -fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 -fix 3 all adapt 1 pair soft a * * v_prefactor -fix 4 all enforce2d - -thermo 50 -run 1000 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.42246 - ghost atom cutoff = 1.42246 - binsize = 0.71123, bins = 51 51 1 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair soft, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/2d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.799 | 3.799 | 3.799 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 - 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 - 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 - 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 - 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 - 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 - 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 - 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 - 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 - 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 - 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 - 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 - 600 0.45 0.58193041 0.088386617 1.119942 5.131481 - 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 - 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 - 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 - 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 - 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 - 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 - 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 - 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 -Loop time of 0.167265 on 1 procs for 1000 steps with 1200 atoms - -Performance: 2582728.958 tau/day, 5978.539 timesteps/s -99.1% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.096171 | 0.096171 | 0.096171 | 0.0 | 57.50 -Bond | 0.006212 | 0.006212 | 0.006212 | 0.0 | 3.71 -Neigh | 0.024826 | 0.024826 | 0.024826 | 0.0 | 14.84 -Comm | 0.0047672 | 0.0047672 | 0.0047672 | 0.0 | 2.85 -Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.17 -Modify | 0.028771 | 0.028771 | 0.028771 | 0.0 | 17.20 -Other | | 0.006227 | | | 3.72 - -Nlocal: 1200 ave 1200 max 1200 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 195 ave 195 max 195 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3136 ave 3136 max 3136 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3136 -Ave neighs/atom = 2.61333 -Ave special neighs/atom = 0.5 -Neighbor list builds = 92 -Dangerous builds = 0 - -unfix 3 - -# Main run - -pair_style lj/cut 2.5 - -# solvent/head - full-size and long-range - -pair_coeff 1 1 1.0 1.0 2.5 -pair_coeff 2 2 1.0 1.0 2.5 -pair_coeff 1 2 1.0 1.0 2.5 - -# tail/tail - size-averaged and long-range - -pair_coeff 3 3 1.0 0.75 2.5 -pair_coeff 4 4 1.0 0.50 2.5 -pair_coeff 3 4 1.0 0.67 2.5 - -# solvent/tail - full-size and repulsive - -pair_coeff 1 3 1.0 1.0 1.12246 -pair_coeff 1 4 1.0 1.0 1.12246 - -# head/tail - size-averaged and repulsive - -pair_coeff 2 3 1.0 0.88 1.12246 -pair_coeff 2 4 1.0 0.75 1.12246 - -thermo 1000 - -#dump 1 all atom 2000 dump.micelle - -#dump 2 all image 2000 image.*.jpg type type zoom 1.6 -#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 - -#dump 3 all movie 2000 movie.mpg type type zoom 1.6 -#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 - -reset_timestep 0 -run 60000 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 26 26 1 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/2d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.024 | 4.024 | 4.024 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 - 1000 0.45 -1.9727655 0.058608715 -1.4645318 1.9982298 - 2000 0.46465361 -1.9897467 0.067008449 -1.4584719 1.5873463 - 3000 0.46175071 -2.0129279 0.057865385 -1.4936966 1.41269 - 4000 0.44386154 -2.0280304 0.067167835 -1.5173709 1.4022093 - 5000 0.46127582 -2.0556041 0.068318674 -1.526394 1.1416711 - 6000 0.45354052 -2.0463246 0.05461954 -1.5385425 1.1650258 - 7000 0.44082313 -2.040263 0.060218047 -1.5395891 1.3258681 - 8000 0.44353466 -2.0423792 0.061769402 -1.5374447 1.2696989 - 9000 0.46192977 -2.0761348 0.064999109 -1.5495908 0.9205826 - 10000 0.45278646 -2.0589872 0.059623919 -1.5469542 1.075581 - 11000 0.45583355 -2.0661957 0.058197558 -1.5525445 1.127643 - 12000 0.45881198 -2.0921508 0.066937896 -1.5667833 0.98383574 - 13000 0.45339481 -2.079088 0.06292782 -1.5631432 1.0188637 - 14000 0.43601312 -2.0624084 0.057999616 -1.568759 1.1452177 - 15000 0.45941503 -2.0746606 0.062523373 -1.553105 0.86928343 - 16000 0.45 -2.0743162 0.05517924 -1.569512 0.86849848 - 17000 0.45603004 -2.0657683 0.058711872 -1.5514064 0.95544551 - 18000 0.45320383 -2.1009711 0.060716634 -1.5874283 0.8343521 - 19000 0.44072983 -2.0846408 0.062893297 -1.581385 0.90776246 - 20000 0.44452441 -2.0921415 0.060341571 -1.587646 0.98180005 - 21000 0.45964557 -2.0837047 0.054459432 -1.5699827 1.0213779 - 22000 0.46351849 -2.1053613 0.058392027 -1.5838371 0.81579487 - 23000 0.45576065 -2.1001888 0.057646538 -1.5871614 0.76090085 - 24000 0.44671746 -2.0848717 0.058192801 -1.5803337 0.77003809 - 25000 0.44371239 -2.0870872 0.054804981 -1.5889396 0.92295746 - 26000 0.45381188 -2.097021 0.057195346 -1.586392 0.7743058 - 27000 0.46158533 -2.1071056 0.061289644 -1.5846153 0.78981802 - 28000 0.46534671 -2.1056151 0.054934755 -1.5857214 0.80778664 - 29000 0.4505804 -2.0949318 0.065503451 -1.5792234 0.78274755 - 30000 0.45730883 -2.1029161 0.063461968 -1.5825264 0.82507857 - 31000 0.4620071 -2.1124989 0.059980378 -1.5908964 0.78583986 - 32000 0.46934619 -2.1107818 0.056442616 -1.5853842 0.70535653 - 33000 0.45800203 -2.1062502 0.054317859 -1.594312 0.726293 - 34000 0.44634295 -2.110401 0.057764968 -1.606665 0.85401059 - 35000 0.4431929 -2.1274759 0.062048133 -1.6226042 0.64243758 - 36000 0.46049645 -2.1300979 0.068463634 -1.6015216 0.57252544 - 37000 0.45366344 -2.0977407 0.053788554 -1.5906668 0.78046879 - 38000 0.44155077 -2.1166674 0.056888683 -1.6185959 0.53429042 - 39000 0.45631012 -2.096949 0.04860872 -1.5924104 0.86494908 - 40000 0.44684402 -2.1229137 0.067190397 -1.6092516 0.65110818 - 41000 0.4479377 -2.1105264 0.059375259 -1.6035867 0.79092862 - 42000 0.46143191 -2.1174539 0.057418393 -1.5989882 0.69762908 - 43000 0.4356786 -2.085826 0.056534028 -1.5939764 0.89541946 - 44000 0.45806826 -2.126423 0.060905733 -1.6078307 0.66389027 - 45000 0.44343688 -2.1116384 0.065870114 -1.602701 0.83947585 - 46000 0.43844672 -2.1096265 0.064158652 -1.6073865 0.77278902 - 47000 0.45794928 -2.1142786 0.058919562 -1.5977914 0.62611933 - 48000 0.45412335 -2.1106058 0.059153304 -1.5977076 0.66190677 - 49000 0.45927883 -2.1197656 0.068354598 -1.5925149 0.56008845 - 50000 0.44117285 -2.1020783 0.064763249 -1.5965099 0.85935147 - 51000 0.45325398 -2.1125154 0.062295387 -1.5973438 0.80951782 - 52000 0.43896579 -2.1039004 0.057475908 -1.6078245 0.84753768 - 53000 0.45180671 -2.1092446 0.063528598 -1.5942857 0.67065038 - 54000 0.4554341 -2.1185135 0.059603337 -1.6038556 0.76399618 - 55000 0.43861159 -2.0986406 0.057733879 -1.6026606 0.77334084 - 56000 0.45522991 -2.1207166 0.063287543 -1.6025785 0.78669598 - 57000 0.46125513 -2.1150202 0.06026261 -1.5938868 0.78148646 - 58000 0.45236938 -2.1088894 0.062678374 -1.5942186 0.75643518 - 59000 0.43927269 -2.1274165 0.055355076 -1.6331548 0.63495311 - 60000 0.45331102 -2.1336193 0.051244399 -1.6294416 0.56706921 -Loop time of 13.9361 on 1 procs for 60000 steps with 1200 atoms - -Performance: 1859917.639 tau/day, 4305.365 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 9.2211 | 9.2211 | 9.2211 | 0.0 | 66.17 -Bond | 0.33763 | 0.33763 | 0.33763 | 0.0 | 2.42 -Neigh | 2.3772 | 2.3772 | 2.3772 | 0.0 | 17.06 -Comm | 0.37693 | 0.37693 | 0.37693 | 0.0 | 2.70 -Output | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.01 -Modify | 1.2727 | 1.2727 | 1.2727 | 0.0 | 9.13 -Other | | 0.3493 | | | 2.51 - -Nlocal: 1200 ave 1200 max 1200 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 405 ave 405 max 405 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 9565 ave 9565 max 9565 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 9565 -Ave neighs/atom = 7.97083 -Ave special neighs/atom = 0.5 -Neighbor list builds = 4876 -Dangerous builds = 0 -Total wall time: 0:00:14 diff --git a/examples/micelle/log.27Nov18.micelle.g++.4 b/examples/micelle/log.27Nov18.micelle.g++.4 deleted file mode 100644 index c9509df4b2..0000000000 --- a/examples/micelle/log.27Nov18.micelle.g++.4 +++ /dev/null @@ -1,255 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# 2d micelle simulation - -dimension 2 - -neighbor 0.3 bin -neigh_modify delay 5 - -atom_style bond - -# Soft potential push-off - -read_data data.micelle - orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 1200 atoms - scanning bonds ... - 1 = max bonds/atom - reading bonds ... - 300 bonds - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors -special_bonds fene - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - -pair_style soft 1.12246 -pair_coeff * * 0.0 1.12246 - -bond_style harmonic -bond_coeff 1 50.0 0.75 - -velocity all create 0.45 2349852 - -variable prefactor equal ramp(1.0,20.0) - -fix 1 all nve -fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 -fix 3 all adapt 1 pair soft a * * v_prefactor -fix 4 all enforce2d - -thermo 50 -run 1000 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.42246 - ghost atom cutoff = 1.42246 - binsize = 0.71123, bins = 51 51 1 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair soft, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/2d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.758 | 3.85 | 4.126 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 - 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 - 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 - 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 - 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 - 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 - 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 - 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 - 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 - 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 - 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 - 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 - 600 0.45 0.58193041 0.088386617 1.119942 5.131481 - 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 - 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 - 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 - 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 - 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 - 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 - 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 - 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 -Loop time of 0.0641922 on 4 procs for 1000 steps with 1200 atoms - -Performance: 6729792.131 tau/day, 15578.223 timesteps/s -90.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.020663 | 0.021445 | 0.022477 | 0.5 | 33.41 -Bond | 0.0014422 | 0.0015128 | 0.001569 | 0.1 | 2.36 -Neigh | 0.0067129 | 0.0067645 | 0.0068202 | 0.1 | 10.54 -Comm | 0.018454 | 0.019275 | 0.020386 | 0.5 | 30.03 -Output | 0.00038171 | 0.00040019 | 0.00044632 | 0.0 | 0.62 -Modify | 0.010561 | 0.010904 | 0.011309 | 0.3 | 16.99 -Other | | 0.003891 | | | 6.06 - -Nlocal: 300 ave 305 max 292 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 100.25 ave 108 max 93 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Neighs: 784 ave 815 max 739 min -Histogram: 1 0 0 0 0 0 1 1 0 1 - -Total # of neighbors = 3136 -Ave neighs/atom = 2.61333 -Ave special neighs/atom = 0.5 -Neighbor list builds = 92 -Dangerous builds = 0 - -unfix 3 - -# Main run - -pair_style lj/cut 2.5 - -# solvent/head - full-size and long-range - -pair_coeff 1 1 1.0 1.0 2.5 -pair_coeff 2 2 1.0 1.0 2.5 -pair_coeff 1 2 1.0 1.0 2.5 - -# tail/tail - size-averaged and long-range - -pair_coeff 3 3 1.0 0.75 2.5 -pair_coeff 4 4 1.0 0.50 2.5 -pair_coeff 3 4 1.0 0.67 2.5 - -# solvent/tail - full-size and repulsive - -pair_coeff 1 3 1.0 1.0 1.12246 -pair_coeff 1 4 1.0 1.0 1.12246 - -# head/tail - size-averaged and repulsive - -pair_coeff 2 3 1.0 0.88 1.12246 -pair_coeff 2 4 1.0 0.75 1.12246 - -thermo 1000 - -#dump 1 all atom 2000 dump.micelle - -#dump 2 all image 2000 image.*.jpg type type zoom 1.6 -#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 - -#dump 3 all movie 2000 movie.mpg type type zoom 1.6 -#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 - -reset_timestep 0 -run 60000 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 26 26 1 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/2d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.001 | 4.032 | 4.124 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 - 1000 0.45 -1.9727661 0.05860859 -1.4645325 1.9982402 - 2000 0.45146247 -1.9766043 0.059408886 -1.4661092 1.7398826 - 3000 0.43338517 -2.0028125 0.059884381 -1.5099041 1.4716488 - 4000 0.46674519 -2.0200954 0.066548679 -1.4871905 1.2506693 - 5000 0.45 -2.0207125 0.055926205 -1.5151613 1.3047457 - 6000 0.45447759 -2.0585234 0.068004883 -1.5364197 1.1859762 - 7000 0.43183018 -2.0170545 0.060800296 -1.5247839 1.3074223 - 8000 0.46657547 -2.053224 0.063224367 -1.523813 1.1785643 - 9000 0.45 -2.0691221 0.054959029 -1.564538 1.1833657 - 10000 0.4428252 -2.0473987 0.054306905 -1.5506356 1.181794 - 11000 0.45407036 -2.0746151 0.065849667 -1.5550734 1.1008545 - 12000 0.46061944 -2.0580809 0.063129643 -1.5347156 1.0206491 - 13000 0.45159068 -2.0640832 0.060059758 -1.5528091 1.0813494 - 14000 0.44141594 -2.0467255 0.062785088 -1.5428923 1.1465772 - 15000 0.454361 -2.0908595 0.057471037 -1.5794061 0.84297781 - 16000 0.44061091 -2.0521452 0.064644196 -1.5472573 1.1478647 - 17000 0.45118383 -2.081348 0.058660999 -1.5718791 1.0101404 - 18000 0.44664866 -2.0845745 0.060435731 -1.5778623 0.96142277 - 19000 0.45515339 -2.0914006 0.062174016 -1.5744525 0.87623323 - 20000 0.45624408 -2.0837697 0.059263054 -1.5686428 0.92810644 - 21000 0.46791657 -2.1062007 0.067355929 -1.5713181 0.88318793 - 22000 0.43907391 -2.1005271 0.065885144 -1.5959339 0.77211644 - 23000 0.43967354 -2.0723459 0.057613471 -1.5754253 1.0371548 - 24000 0.45716384 -2.0987126 0.055157377 -1.5867723 0.89670061 - 25000 0.45828285 -2.1041616 0.057736138 -1.5885245 0.79952286 - 26000 0.45 -2.0743463 0.072455519 -1.5522658 0.88260204 - 27000 0.46581599 -2.0804974 0.058113258 -1.5569564 0.93053891 - 28000 0.46904194 -2.0920124 0.059748792 -1.5636125 0.79359618 - 29000 0.46093196 -2.118556 0.063942334 -1.5940659 0.67707604 - 30000 0.45733724 -2.1197827 0.066939064 -1.5958875 0.66886075 - 31000 0.44580762 -2.0977175 0.056969121 -1.5953123 0.81042562 - 32000 0.44403029 -2.1032264 0.063465127 -1.596101 0.71796412 - 33000 0.45834072 -2.0934132 0.066035391 -1.569419 0.77873998 - 34000 0.44981563 -2.0910902 0.07138738 -1.5702621 0.75679805 - 35000 0.45383392 -2.0926654 0.067553478 -1.5716562 0.9064517 - 36000 0.44447198 -2.1107114 0.062718917 -1.6038909 0.8538349 - 37000 0.45838527 -2.1166464 0.062442606 -1.5962005 0.7300635 - 38000 0.45014075 -2.1096258 0.059293718 -1.6005665 0.73988246 - 39000 0.44377026 -2.080309 0.063545781 -1.5733628 0.99775641 - 40000 0.44577324 -2.1134607 0.065271179 -1.6027878 0.64113168 - 41000 0.45 -2.0937983 0.060881377 -1.5832919 0.78849829 - 42000 0.46866695 -2.1142283 0.056417605 -1.5895343 0.73788436 - 43000 0.43211727 -2.0819893 0.061463358 -1.5887688 0.95853724 - 44000 0.44138397 -2.0921314 0.059643895 -1.5914713 0.89486208 - 45000 0.45 -2.117209 0.054804331 -1.6127797 0.78564885 - 46000 0.44285245 -2.1090975 0.057629006 -1.6089851 0.64549424 - 47000 0.45537009 -2.1164296 0.068582324 -1.5928567 0.73629413 - 48000 0.45046732 -2.1006362 0.057249591 -1.5932947 0.74317593 - 49000 0.45425966 -2.1191703 0.064247719 -1.6010414 0.70962368 - 50000 0.45506149 -2.1184671 0.064911797 -1.5988731 0.69958156 - 51000 0.46047417 -2.1019719 0.058468259 -1.5834132 0.87219271 - 52000 0.43808317 -2.092294 0.057280941 -1.597295 0.84156893 - 53000 0.45012337 -2.1175234 0.064002667 -1.6037725 0.64562439 - 54000 0.43854679 -2.1236444 0.061316257 -1.6241468 0.72478117 - 55000 0.46382438 -2.1016563 0.060724666 -1.5774938 0.83311209 - 56000 0.44951533 -2.0946157 0.055075217 -1.5903998 0.90066109 - 57000 0.45937401 -2.0983442 0.061558996 -1.577794 0.58606161 - 58000 0.446669 -2.1146838 0.062385166 -1.6060019 0.73443388 - 59000 0.43847747 -2.1197461 0.060460257 -1.6211738 0.7230937 - 60000 0.45294215 -2.1258513 0.061895006 -1.6113915 0.70722168 -Loop time of 4.56226 on 4 procs for 60000 steps with 1200 atoms - -Performance: 5681397.232 tau/day, 13151.382 timesteps/s -97.1% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.2114 | 2.2527 | 2.3592 | 4.1 | 49.38 -Bond | 0.083713 | 0.09234 | 0.10244 | 2.3 | 2.02 -Neigh | 0.72491 | 0.7277 | 0.72957 | 0.2 | 15.95 -Comm | 0.79464 | 0.90036 | 0.94957 | 6.5 | 19.74 -Output | 0.0014119 | 0.0024976 | 0.0057502 | 3.8 | 0.05 -Modify | 0.33757 | 0.35202 | 0.36946 | 2.1 | 7.72 -Other | | 0.2346 | | | 5.14 - -Nlocal: 300 ave 306 max 289 min -Histogram: 1 0 0 0 0 0 0 1 1 1 -Nghost: 227.25 ave 250 max 216 min -Histogram: 2 0 1 0 0 0 0 0 0 1 -Neighs: 2373.25 ave 2489 max 2283 min -Histogram: 1 1 0 0 0 1 0 0 0 1 - -Total # of neighbors = 9493 -Ave neighs/atom = 7.91083 -Ave special neighs/atom = 0.5 -Neighbor list builds = 4888 -Dangerous builds = 0 -Total wall time: 0:00:04 diff --git a/examples/micelle/log.28Feb2019.micelle-rigid.g++.1 b/examples/micelle/log.28Feb2019.micelle-rigid.g++.1 new file mode 100644 index 0000000000..ce9547408c --- /dev/null +++ b/examples/micelle/log.28Feb2019.micelle-rigid.g++.1 @@ -0,0 +1,286 @@ +LAMMPS (28 Feb 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +# 2d micelle simulation + +dimension 2 + +neighbor 0.3 bin +neigh_modify delay 5 + +atom_style bond + +# Soft potential push-off + +read_data data.micelle + orthogonal box = (-0.39293 -0.050929 -0.1) to (35.4639 35.8059 0.1) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1200 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 300 bonds + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors +special_bonds fene + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +pair_style soft 1.12246 +pair_coeff * * 0.0 1.12246 + +bond_style harmonic +bond_coeff 1 50.0 0.75 + +velocity all create 0.45 2349852 + +variable prefactor equal ramp(1.0,20.0) + +fix 1 all nve +fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 +fix 3 all adapt 1 pair soft a * * v_prefactor +fix 4 all enforce2d + +thermo 50 +run 1000 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.42246 + ghost atom cutoff = 1.42246 + binsize = 0.71123, bins = 51 51 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair soft, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.799 | 3.799 | 3.799 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 0.40179153 0.017198847 0.86861538 0.75625658 + 50 0.4900086 0.67873245 0.060027837 1.2283605 1.3564879 + 100 0.45 0.73189198 0.056737309 1.2382543 2.321972 + 150 0.67879051 0.72086182 0.047167282 1.446254 2.8618146 + 200 0.45 0.78767975 0.079977445 1.3172822 3.0463605 + 250 0.66920583 0.70051688 0.080338407 1.4495034 3.6886758 + 300 0.45 0.76847924 0.069944127 1.2880484 3.7420091 + 350 0.68081034 0.62208465 0.07485122 1.3771789 4.2772161 + 400 0.45 0.69469019 0.094115526 1.2384307 4.4786122 + 450 0.58484619 0.64001545 0.080279506 1.3046538 4.7171436 + 500 0.45 0.64066675 0.080351857 1.1706436 4.7965076 + 550 0.56464426 0.57619219 0.080291646 1.2206576 4.926662 + 600 0.45 0.58371075 0.088545932 1.1218817 5.0963739 + 650 0.53299132 0.54564667 0.084628459 1.1628223 5.2932897 + 700 0.45 0.5394553 0.10365542 1.0927357 5.3370157 + 750 0.55102913 0.48080137 0.093062502 1.1244338 5.3005553 + 800 0.45 0.51563293 0.1030928 1.0683507 5.5156219 + 850 0.51623625 0.4768524 0.10367899 1.0963375 5.5799809 + 900 0.45 0.4758065 0.098479812 1.0239113 5.6783722 + 950 0.49518604 0.45196847 0.10031719 1.047059 5.8438261 + 1000 0.45 0.45306784 0.094144249 0.99683709 5.8485623 +Loop time of 0.108068 on 1 procs for 1000 steps with 1200 atoms + +Performance: 3997492.279 tau/day, 9253.454 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.071711 | 0.071711 | 0.071711 | 0.0 | 66.36 +Bond | 0.0039465 | 0.0039465 | 0.0039465 | 0.0 | 3.65 +Neigh | 0.01743 | 0.01743 | 0.01743 | 0.0 | 16.13 +Comm | 0.0018625 | 0.0018625 | 0.0018625 | 0.0 | 1.72 +Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.15 +Modify | 0.01058 | 0.01058 | 0.01058 | 0.0 | 9.79 +Other | | 0.00238 | | | 2.20 + +Nlocal: 1200 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 206 ave 206 max 206 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3191 ave 3191 max 3191 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3191 +Ave neighs/atom = 2.65917 +Ave special neighs/atom = 0.5 +Neighbor list builds = 99 +Dangerous builds = 0 + +unfix 3 + +# Main run + +pair_style lj/cut 2.5 + +# solvent/head - full-size and long-range + +pair_coeff 1 1 1.0 1.0 2.5 +pair_coeff 2 2 1.0 1.0 2.5 +pair_coeff 1 2 1.0 1.0 2.5 + +# tail/tail - size-averaged and long-range + +pair_coeff 3 3 1.0 0.75 2.5 +pair_coeff 4 4 1.0 0.50 2.5 +pair_coeff 3 4 1.0 0.67 2.5 + +# solvent/tail - full-size and repulsive + +pair_coeff 1 3 1.0 1.0 1.12246 +pair_coeff 1 4 1.0 1.0 1.12246 + +# head/tail - size-averaged and repulsive + +pair_coeff 2 3 1.0 0.88 1.12246 +pair_coeff 2 4 1.0 0.75 1.12246 + +thermo 1000 + +#dump 1 all atom 2000 dump.micelle + +#dump 2 all image 2000 image.*.jpg type type zoom 1.6 +#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +#dump 3 all movie 2000 movie.mpg type type zoom 1.6 +#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +reset_timestep 0 +group solvent molecule 0 +0 atoms in group solvent +group solute subtract all solvent +1200 atoms in group solute +unfix 1 +unfix 2 +unfix 4 +fix 1 solvent nve +fix 2 solvent temp/rescale 100 0.45 0.45 0.02 1.0 +fix 5 solute rigid molecule langevin 0.45 0.45 0.5 112211 +151 rigid bodies with 1200 atoms +fix 4 all enforce2d +run 20000 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 26 26 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.274 | 5.274 | 5.274 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.43824398 -1.7061976 0.094144249 -1.5297 35.328657 + 1000 0.44980495 -1.7618752 0.094144249 -1.5832051 -0.78239121 + 2000 0.4080548 -1.7592744 0.094144249 -1.5884498 3.7941359 + 3000 0.43543409 -1.7704837 0.094144249 -1.5945142 2.0801732 + 4000 0.43624218 -1.7752975 0.094144249 -1.5991761 5.3401997 + 5000 0.44526204 -1.7627039 0.094144249 -1.5848875 1.8074242 + 6000 0.45601171 -1.7578409 0.094144249 -1.5780044 3.6999235 + 7000 0.45000311 -1.7707158 0.094144249 -1.5920085 14.198063 + 8000 0.49199853 -1.7647643 0.094144249 -1.5781653 1.1767602 + 9000 0.42662498 -1.7719397 0.094144249 -1.5976255 1.8316615 + 10000 0.44225069 -1.7704012 0.094144249 -1.5931507 4.2515329 + 11000 0.54415369 -1.7634927 0.094144249 -1.5670929 7.626065 + 12000 0.42501235 -1.7698463 0.094144249 -1.5958351 1.4118043 + 13000 0.48382538 -1.7497323 0.094144249 -1.5646692 2.2441707 + 14000 0.4376704 -1.7658795 0.094144249 -1.5894897 2.7170856 + 15000 0.42644426 -1.758103 0.094144249 -1.5838228 5.6129465 + 16000 0.37371943 -1.7881668 0.094144249 -1.6237944 4.0731922 + 17000 0.42320956 -1.7831129 0.094144249 -1.6094406 -4.2042077 + 18000 0.47319029 -1.7642512 0.094144249 -1.5811866 1.8859862 + 19000 0.45117547 -1.7736983 0.094144249 -1.5947706 -1.3566752 + 20000 0.48993295 -1.7820573 0.094144249 -1.5958465 -0.63347623 +Loop time of 3.56168 on 1 procs for 20000 steps with 1200 atoms + +Performance: 2425823.418 tau/day, 5615.332 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.7048 | 1.7048 | 1.7048 | 0.0 | 47.86 +Bond | 0.079658 | 0.079658 | 0.079658 | 0.0 | 2.24 +Neigh | 0.36319 | 0.36319 | 0.36319 | 0.0 | 10.20 +Comm | 0.042085 | 0.042085 | 0.042085 | 0.0 | 1.18 +Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 +Modify | 1.3169 | 1.3169 | 1.3169 | 0.0 | 36.97 +Other | | 0.05485 | | | 1.54 + +Nlocal: 1200 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 414 ave 414 max 414 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 8824 ave 8824 max 8824 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8824 +Ave neighs/atom = 7.35333 +Ave special neighs/atom = 0.5 +Neighbor list builds = 1148 +Dangerous builds = 0 +unfix 5 +unfix 4 +fix 5 solute rigid/small molecule langevin 0.45 0.45 0.5 112211 +151 rigid bodies with 1200 atoms + 25.2208 = max distance from body owner to body atom +fix 4 all enforce2d +run 20000 +Per MPI rank memory allocation (min/avg/max) = 8.642 | 8.642 | 8.642 Mbytes +Step Temp E_pair E_mol TotEng Press + 20000 0.48993295 -1.7820573 0.094144249 -1.5958465 3.267595 + 21000 0.42136691 -1.7767171 0.094144249 -1.6033909 1.1186996 + 22000 0.42456205 -1.7606471 0.094144249 -1.5867205 2.8866506 + 23000 0.48026533 -1.7693864 0.094144249 -1.5849923 7.3708907 + 24000 0.51908347 -1.7748052 0.094144249 -1.5831165 -0.88177558 + 25000 0.46033763 -1.7615973 0.094144249 -1.580948 7.0803034 + 26000 0.48667124 -1.7625783 0.094144249 -1.5769804 -11.557404 + 27000 0.45085745 -1.7833193 0.094144249 -1.6044514 6.5390499 + 28000 0.47333185 -1.7561049 0.094144249 -1.5730137 -3.2587604 + 29000 0.46380712 -1.7830962 0.094144249 -1.6017949 7.1120026 + 30000 0.41845082 -1.7808054 0.094144249 -1.6080272 3.6435588 + 31000 0.510966 -1.7649896 0.094144249 -1.5748263 1.4979844 + 32000 0.42169482 -1.7623593 0.094144249 -1.5889716 2.6130718 + 33000 0.43724881 -1.769415 0.094144249 -1.5931044 1.1205627 + 34000 0.43753147 -1.7878022 0.094144249 -1.6114385 9.0463054 + 35000 0.44230686 -1.7554417 0.094144249 -1.5781806 3.776513 + 36000 0.39564972 -1.7614398 0.094144249 -1.5929464 4.6243057 + 37000 0.39176208 -1.7586072 0.094144249 -1.5908443 -2.1444581 + 38000 0.4601972 -1.7727349 0.094144249 -1.5921119 9.513042 + 39000 0.42107042 -1.7703643 0.094144249 -1.5970939 5.3409161 + 40000 0.45100889 -1.7794839 0.094144249 -1.6005876 -8.2877164 +Loop time of 3.5613 on 1 procs for 20000 steps with 1200 atoms + +Performance: 2426077.738 tau/day, 5615.921 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.7113 | 1.7113 | 1.7113 | 0.0 | 48.05 +Bond | 0.079594 | 0.079594 | 0.079594 | 0.0 | 2.23 +Neigh | 0.36249 | 0.36249 | 0.36249 | 0.0 | 10.18 +Comm | 0.042057 | 0.042057 | 0.042057 | 0.0 | 1.18 +Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 +Modify | 1.3102 | 1.3102 | 1.3102 | 0.0 | 36.79 +Other | | 0.05553 | | | 1.56 + +Nlocal: 1200 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 405 ave 405 max 405 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 8806 ave 8806 max 8806 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8806 +Ave neighs/atom = 7.33833 +Ave special neighs/atom = 0.5 +Neighbor list builds = 1149 +Dangerous builds = 0 +Total wall time: 0:00:07 diff --git a/examples/micelle/log.28Feb2019.micelle-rigid.g++.4 b/examples/micelle/log.28Feb2019.micelle-rigid.g++.4 new file mode 100644 index 0000000000..40ffc1c3f8 --- /dev/null +++ b/examples/micelle/log.28Feb2019.micelle-rigid.g++.4 @@ -0,0 +1,286 @@ +LAMMPS (28 Feb 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +# 2d micelle simulation + +dimension 2 + +neighbor 0.3 bin +neigh_modify delay 5 + +atom_style bond + +# Soft potential push-off + +read_data data.micelle + orthogonal box = (-0.39293 -0.050929 -0.1) to (35.4639 35.8059 0.1) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1200 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 300 bonds + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors +special_bonds fene + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +pair_style soft 1.12246 +pair_coeff * * 0.0 1.12246 + +bond_style harmonic +bond_coeff 1 50.0 0.75 + +velocity all create 0.45 2349852 + +variable prefactor equal ramp(1.0,20.0) + +fix 1 all nve +fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 +fix 3 all adapt 1 pair soft a * * v_prefactor +fix 4 all enforce2d + +thermo 50 +run 1000 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.42246 + ghost atom cutoff = 1.42246 + binsize = 0.71123, bins = 51 51 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair soft, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.758 | 3.758 | 3.758 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 0.40179153 0.017198847 0.86861538 0.75625658 + 50 0.4900086 0.67873245 0.060027837 1.2283605 1.3564879 + 100 0.45 0.73189198 0.056737309 1.2382543 2.321972 + 150 0.67879051 0.72086182 0.047167282 1.446254 2.8618146 + 200 0.45 0.78767975 0.079977445 1.3172822 3.0463605 + 250 0.66920583 0.70051688 0.080338407 1.4495034 3.6886758 + 300 0.45 0.76847924 0.069944127 1.2880484 3.7420091 + 350 0.68081034 0.62208465 0.07485122 1.3771789 4.2772161 + 400 0.45 0.69469019 0.094115526 1.2384307 4.4786122 + 450 0.58484619 0.64001545 0.080279506 1.3046538 4.7171436 + 500 0.45 0.64066675 0.080351857 1.1706436 4.7965076 + 550 0.56464426 0.57619219 0.080291646 1.2206576 4.926662 + 600 0.45 0.58371075 0.088545932 1.1218817 5.0963739 + 650 0.53299132 0.54564667 0.084628459 1.1628223 5.2932897 + 700 0.45 0.5394553 0.10365542 1.0927357 5.3370157 + 750 0.55102913 0.48080137 0.093062502 1.1244338 5.3005553 + 800 0.45 0.51563293 0.1030928 1.0683507 5.5156219 + 850 0.51623625 0.4768524 0.10367899 1.0963375 5.5799809 + 900 0.45 0.4758065 0.098479812 1.0239113 5.6783722 + 950 0.49518604 0.45196847 0.10031719 1.047059 5.8438261 + 1000 0.45 0.45306784 0.094144249 0.99683709 5.8485623 +Loop time of 0.0372003 on 4 procs for 1000 steps with 1200 atoms + +Performance: 11612799.682 tau/day, 26881.481 timesteps/s +97.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.016521 | 0.017472 | 0.018793 | 0.6 | 46.97 +Bond | 0.00099087 | 0.0011039 | 0.0012043 | 0.2 | 2.97 +Neigh | 0.004885 | 0.0049515 | 0.0050163 | 0.1 | 13.31 +Comm | 0.0060358 | 0.007614 | 0.0085688 | 1.1 | 20.47 +Output | 0.00021625 | 0.00048053 | 0.0012674 | 0.0 | 1.29 +Modify | 0.0035112 | 0.0037069 | 0.0038922 | 0.2 | 9.96 +Other | | 0.001872 | | | 5.03 + +Nlocal: 300 ave 305 max 295 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 105.5 ave 109 max 102 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 797.75 ave 810 max 792 min +Histogram: 2 0 1 0 0 0 0 0 0 1 + +Total # of neighbors = 3191 +Ave neighs/atom = 2.65917 +Ave special neighs/atom = 0.5 +Neighbor list builds = 99 +Dangerous builds = 0 + +unfix 3 + +# Main run + +pair_style lj/cut 2.5 + +# solvent/head - full-size and long-range + +pair_coeff 1 1 1.0 1.0 2.5 +pair_coeff 2 2 1.0 1.0 2.5 +pair_coeff 1 2 1.0 1.0 2.5 + +# tail/tail - size-averaged and long-range + +pair_coeff 3 3 1.0 0.75 2.5 +pair_coeff 4 4 1.0 0.50 2.5 +pair_coeff 3 4 1.0 0.67 2.5 + +# solvent/tail - full-size and repulsive + +pair_coeff 1 3 1.0 1.0 1.12246 +pair_coeff 1 4 1.0 1.0 1.12246 + +# head/tail - size-averaged and repulsive + +pair_coeff 2 3 1.0 0.88 1.12246 +pair_coeff 2 4 1.0 0.75 1.12246 + +thermo 1000 + +#dump 1 all atom 2000 dump.micelle + +#dump 2 all image 2000 image.*.jpg type type zoom 1.6 +#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +#dump 3 all movie 2000 movie.mpg type type zoom 1.6 +#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +reset_timestep 0 +group solvent molecule 0 +0 atoms in group solvent +group solute subtract all solvent +1200 atoms in group solute +unfix 1 +unfix 2 +unfix 4 +fix 1 solvent nve +fix 2 solvent temp/rescale 100 0.45 0.45 0.02 1.0 +fix 5 solute rigid molecule langevin 0.45 0.45 0.5 112211 +151 rigid bodies with 1200 atoms +fix 4 all enforce2d +run 20000 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 26 26 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.251 | 5.251 | 5.251 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.43824398 -1.7061976 0.094144249 -1.5297 35.328657 + 1000 0.44980495 -1.7618752 0.094144249 -1.5832051 -0.78239121 + 2000 0.40805491 -1.7592744 0.094144249 -1.5884498 3.794136 + 3000 0.43543405 -1.770484 0.094144249 -1.5945145 2.0801519 + 4000 0.43643917 -1.7753492 0.094144249 -1.5991908 5.3403198 + 5000 0.45205579 -1.7629096 0.094144249 -1.5838165 1.9144765 + 6000 0.44220306 -1.7576322 0.094144249 -1.5803906 3.6971068 + 7000 0.4462785 -1.7647165 0.094144249 -1.586709 14.683449 + 8000 0.50268339 -1.7617766 0.094144249 -1.5731698 0.60117188 + 9000 0.4185915 -1.7725393 0.094144249 -1.5997347 1.5667222 + 10000 0.41970397 -1.7644115 0.094144249 -1.5913979 3.8986052 + 11000 0.51816323 -1.766257 0.094144249 -1.5747412 7.1402513 + 12000 0.42512195 -1.7744735 0.094144249 -1.6004418 1.4082461 + 13000 0.47476574 -1.7409224 0.094144249 -1.5575618 2.340655 + 14000 0.42835873 -1.7615597 0.094144249 -1.5869197 2.3617147 + 15000 0.44020572 -1.7540214 0.094144249 -1.5771552 6.6780537 + 16000 0.40238891 -1.795345 0.094144249 -1.6255852 3.9488478 + 17000 0.45191638 -1.7874875 0.094144249 -1.6084206 -4.6290962 + 18000 0.49064485 -1.7647644 0.094144249 -1.5784198 1.7453052 + 19000 0.46160705 -1.7769365 0.094144249 -1.5960486 -1.1662864 + 20000 0.47959574 -1.7800673 0.094144249 -1.595799 -0.98697816 +Loop time of 1.7116 on 4 procs for 20000 steps with 1200 atoms + +Performance: 5047917.690 tau/day, 11684.995 timesteps/s +97.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.37681 | 0.38516 | 0.39458 | 1.0 | 22.50 +Bond | 0.020415 | 0.021627 | 0.022797 | 0.7 | 1.26 +Neigh | 0.10577 | 0.10609 | 0.10629 | 0.1 | 6.20 +Comm | 0.13426 | 0.14677 | 0.15824 | 2.6 | 8.58 +Output | 0.0002625 | 0.00055283 | 0.0014203 | 0.0 | 0.03 +Modify | 0.98032 | 0.99445 | 1.0072 | 1.0 | 58.10 +Other | | 0.05693 | | | 3.33 + +Nlocal: 300 ave 303 max 297 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 218.25 ave 220 max 216 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +Neighs: 2200 ave 2256 max 2100 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 8800 +Ave neighs/atom = 7.33333 +Ave special neighs/atom = 0.5 +Neighbor list builds = 1151 +Dangerous builds = 0 +unfix 5 +unfix 4 +fix 5 solute rigid/small molecule langevin 0.45 0.45 0.5 112211 +151 rigid bodies with 1200 atoms + 25.2208 = max distance from body owner to body atom +fix 4 all enforce2d +run 20000 +Per MPI rank memory allocation (min/avg/max) = 8.565 | 8.566 | 8.567 Mbytes +Step Temp E_pair E_mol TotEng Press + 20000 0.47959574 -1.7800673 0.094144249 -1.595799 2.1834568 + 21000 0.45192649 -1.7677564 0.094144249 -1.5886876 5.0300353 + 22000 0.48175977 -1.7671661 0.094144249 -1.5824911 2.3411062 + 23000 0.46753063 -1.7602689 0.094144249 -1.5782678 5.8757813 + 24000 0.45718166 -1.7635844 0.094144249 -1.5835281 -1.1327974 + 25000 0.45674572 -1.7712591 0.094144249 -1.5912847 -6.0018365 + 26000 0.44622761 -1.7601243 0.094144249 -1.5821264 5.1254356 + 27000 0.41586479 -1.7807035 0.094144249 -1.6084114 -5.3810671 + 28000 0.41308577 -1.7679534 0.094144249 -1.5961835 0.71052669 + 29000 0.43702439 -1.7690454 0.094144249 -1.592777 1.9213508 + 30000 0.43066072 -1.7724511 0.094144249 -1.5973785 2.4355851 + 31000 0.48969168 -1.7625278 0.094144249 -1.5763624 5.7700505 + 32000 0.39884729 -1.7714506 0.094144249 -1.6023563 11.053577 + 33000 0.4347186 -1.7737143 0.094144249 -1.5978792 -2.6480619 + 34000 0.44709286 -1.7661896 0.094144249 -1.5880292 6.5468593 + 35000 0.45546222 -1.7718546 0.094144249 -1.5921214 0.52103696 + 36000 0.48138774 -1.770575 0.094144249 -1.58597 1.1512536 + 37000 0.42613993 -1.7639698 0.094144249 -1.5897468 1.9532262 + 38000 0.45269407 -1.7624131 0.094144249 -1.5832001 4.9018622 + 39000 0.47640838 -1.7756583 0.094144249 -1.591989 0.3741248 + 40000 0.50397124 -1.7866289 0.094144249 -1.59778 1.704803 +Loop time of 1.21517 on 4 procs for 20000 steps with 1200 atoms + +Performance: 7110090.321 tau/day, 16458.542 timesteps/s +98.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.38099 | 0.38923 | 0.40336 | 1.4 | 32.03 +Bond | 0.020087 | 0.021536 | 0.022812 | 0.7 | 1.77 +Neigh | 0.10813 | 0.10901 | 0.10931 | 0.2 | 8.97 +Comm | 0.12643 | 0.14414 | 0.15438 | 3.0 | 11.86 +Output | 0.00025606 | 0.00054097 | 0.0013928 | 0.0 | 0.04 +Modify | 0.50525 | 0.50958 | 0.52151 | 1.0 | 41.93 +Other | | 0.04114 | | | 3.39 + +Nlocal: 300 ave 303 max 296 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Nghost: 216 ave 221 max 212 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Neighs: 2205 ave 2277 max 2105 min +Histogram: 1 0 0 0 0 0 2 0 0 1 + +Total # of neighbors = 8820 +Ave neighs/atom = 7.35 +Ave special neighs/atom = 0.5 +Neighbor list builds = 1150 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/micelle/log.28Feb2019.micelle.g++.1 b/examples/micelle/log.28Feb2019.micelle.g++.1 new file mode 100644 index 0000000000..d407a9a854 --- /dev/null +++ b/examples/micelle/log.28Feb2019.micelle.g++.1 @@ -0,0 +1,256 @@ +LAMMPS (28 Feb 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +# 2d micelle simulation + +dimension 2 + +neighbor 0.3 bin +neigh_modify delay 5 + +atom_style bond + +# Soft potential push-off + +read_data data.micelle + orthogonal box = (-0.39293 -0.050929 -0.1) to (35.4639 35.8059 0.1) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1200 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 300 bonds + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors +special_bonds fene + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +pair_style soft 1.12246 +pair_coeff * * 0.0 1.12246 + +bond_style harmonic +bond_coeff 1 50.0 0.75 + +velocity all create 0.45 2349852 + +variable prefactor equal ramp(1.0,20.0) + +fix 1 all nve +fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 +fix 3 all adapt 1 pair soft a * * v_prefactor +fix 4 all enforce2d + +thermo 50 +run 1000 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.42246 + ghost atom cutoff = 1.42246 + binsize = 0.71123, bins = 51 51 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair soft, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.799 | 3.799 | 3.799 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 0.40179153 0.017198847 0.86861538 0.75625658 + 50 0.4900086 0.67873245 0.060027837 1.2283605 1.3564879 + 100 0.45 0.73189198 0.056737309 1.2382543 2.321972 + 150 0.67879051 0.72086182 0.047167282 1.446254 2.8618146 + 200 0.45 0.78767975 0.079977445 1.3172822 3.0463605 + 250 0.66920583 0.70051688 0.080338407 1.4495034 3.6886758 + 300 0.45 0.76847924 0.069944127 1.2880484 3.7420091 + 350 0.68081034 0.62208465 0.07485122 1.3771789 4.2772161 + 400 0.45 0.69469019 0.094115526 1.2384307 4.4786122 + 450 0.58484619 0.64001545 0.080279506 1.3046538 4.7171436 + 500 0.45 0.64066675 0.080351857 1.1706436 4.7965076 + 550 0.56464426 0.57619219 0.080291646 1.2206576 4.926662 + 600 0.45 0.58371075 0.088545932 1.1218817 5.0963739 + 650 0.53299132 0.54564667 0.084628459 1.1628223 5.2932897 + 700 0.45 0.5394553 0.10365542 1.0927357 5.3370157 + 750 0.55102913 0.48080137 0.093062502 1.1244338 5.3005553 + 800 0.45 0.51563293 0.1030928 1.0683507 5.5156219 + 850 0.51623625 0.4768524 0.10367899 1.0963375 5.5799809 + 900 0.45 0.4758065 0.098479812 1.0239113 5.6783722 + 950 0.49518604 0.45196847 0.10031719 1.047059 5.8438261 + 1000 0.45 0.45306784 0.094144249 0.99683709 5.8485623 +Loop time of 0.10837 on 1 procs for 1000 steps with 1200 atoms + +Performance: 3986358.208 tau/day, 9227.681 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.071949 | 0.071949 | 0.071949 | 0.0 | 66.39 +Bond | 0.0039806 | 0.0039806 | 0.0039806 | 0.0 | 3.67 +Neigh | 0.01737 | 0.01737 | 0.01737 | 0.0 | 16.03 +Comm | 0.0019217 | 0.0019217 | 0.0019217 | 0.0 | 1.77 +Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.15 +Modify | 0.010607 | 0.010607 | 0.010607 | 0.0 | 9.79 +Other | | 0.002382 | | | 2.20 + +Nlocal: 1200 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 206 ave 206 max 206 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3191 ave 3191 max 3191 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3191 +Ave neighs/atom = 2.65917 +Ave special neighs/atom = 0.5 +Neighbor list builds = 99 +Dangerous builds = 0 + +unfix 3 + +# Main run + +pair_style lj/cut 2.5 + +# solvent/head - full-size and long-range + +pair_coeff 1 1 1.0 1.0 2.5 +pair_coeff 2 2 1.0 1.0 2.5 +pair_coeff 1 2 1.0 1.0 2.5 + +# tail/tail - size-averaged and long-range + +pair_coeff 3 3 1.0 0.75 2.5 +pair_coeff 4 4 1.0 0.50 2.5 +pair_coeff 3 4 1.0 0.67 2.5 + +# solvent/tail - full-size and repulsive + +pair_coeff 1 3 1.0 1.0 1.12246 +pair_coeff 1 4 1.0 1.0 1.12246 + +# head/tail - size-averaged and repulsive + +pair_coeff 2 3 1.0 0.88 1.12246 +pair_coeff 2 4 1.0 0.75 1.12246 + +thermo 1000 + +#dump 1 all atom 2000 dump.micelle + +#dump 2 all image 2000 image.*.jpg type type zoom 1.6 +#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +#dump 3 all movie 2000 movie.mpg type type zoom 1.6 +#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +reset_timestep 0 +run 60000 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 26 26 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.024 | 4.024 | 4.024 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 -1.7061976 0.094144249 -1.1624283 3.8015113 + 1000 0.45 -1.9656133 0.065736052 -1.4502522 1.8870315 + 2000 0.45917162 -1.9677772 0.06512989 -1.4438584 1.6197525 + 3000 0.45029543 -1.9993287 0.060436068 -1.4889724 1.6749521 + 4000 0.44658614 -2.0150793 0.070735372 -1.49813 1.4982834 + 5000 0.45 -2.0317981 0.06873808 -1.513435 1.375846 + 6000 0.46323984 -2.0135007 0.067698691 -1.4829482 1.3342928 + 7000 0.46154055 -2.0268144 0.064313941 -1.5013445 1.2936811 + 8000 0.45911863 -2.032873 0.058832094 -1.5153049 1.1717652 + 9000 0.46126695 -2.0435575 0.060645049 -1.5220299 1.1810833 + 10000 0.44212317 -2.0552317 0.066386857 -1.5470901 1.1217265 + 11000 0.46455191 -2.0852383 0.064035544 -1.557038 1.0722284 + 12000 0.45647983 -2.0711846 0.058592351 -1.5564929 1.1487056 + 13000 0.44296686 -2.0532457 0.059554979 -1.551093 1.1665292 + 14000 0.44154216 -2.045874 0.059814984 -1.5448848 1.1231544 + 15000 0.43921469 -2.0642415 0.057245543 -1.5681472 1.1342333 + 16000 0.44278133 -2.0696899 0.053114875 -1.5741627 1.0881442 + 17000 0.45 -2.0847259 0.060756733 -1.5743441 0.94801701 + 18000 0.45115973 -2.0899292 0.061273297 -1.5778721 0.86251832 + 19000 0.45210059 -2.0822877 0.061618471 -1.5689454 0.80428644 + 20000 0.44516679 -2.0789966 0.060221274 -1.5739795 0.98113308 + 21000 0.44850103 -2.0920747 0.060514536 -1.5834329 0.92324 + 22000 0.44679652 -2.0669569 0.067895097 -1.5526376 1.106608 + 23000 0.45651863 -2.0904722 0.06387795 -1.5704561 0.850672 + 24000 0.4584402 -2.0845866 0.062994228 -1.5635342 0.78607061 + 25000 0.45668297 -2.0867185 0.057694285 -1.5727218 0.85872516 + 26000 0.45509931 -2.0887933 0.057944017 -1.5761293 0.97591479 + 27000 0.44666043 -2.1050106 0.056793397 -1.601929 0.86053641 + 28000 0.44305811 -2.0986076 0.06061175 -1.595307 0.8337899 + 29000 0.43309506 -2.0797769 0.057836836 -1.5892059 0.781554 + 30000 0.45295672 -2.1062574 0.059985016 -1.5936931 0.82009912 + 31000 0.44732019 -2.097185 0.050654563 -1.599583 0.85301217 + 32000 0.44266582 -2.0953191 0.054789729 -1.5982324 0.71512496 + 33000 0.4453828 -2.0994714 0.060417004 -1.5940427 0.72747171 + 34000 0.46294819 -2.1152896 0.057702794 -1.5950244 0.76689535 + 35000 0.45151588 -2.1057688 0.067282487 -1.5873467 0.58239461 + 36000 0.43762794 -2.110522 0.064864579 -1.6083942 0.67640246 + 37000 0.45 -2.1238558 0.055080557 -1.6191502 0.66264135 + 38000 0.45242633 -2.090514 0.052892245 -1.5855725 0.82462117 + 39000 0.46220707 -2.1171223 0.066563814 -1.5887366 0.61579423 + 40000 0.46129497 -2.1127774 0.052158545 -1.5997083 0.7450628 + 41000 0.44910025 -2.1105051 0.055407892 -1.6063712 0.63060789 + 42000 0.43949477 -2.1111359 0.053274048 -1.6187333 0.7589387 + 43000 0.44780419 -2.1131157 0.064089346 -1.6015953 0.66207693 + 44000 0.45601736 -2.103811 0.05661822 -1.5915554 0.82031717 + 45000 0.4444893 -2.1288758 0.064280408 -1.6204765 0.63115787 + 46000 0.4412452 -2.126527 0.069196255 -1.6164532 0.5245319 + 47000 0.46558295 -2.1302034 0.061017021 -1.6039914 0.47795265 + 48000 0.4447318 -2.10327 0.051780625 -1.6071281 0.56768661 + 49000 0.45152907 -2.1159427 0.052803985 -1.6119859 0.79924946 + 50000 0.43009519 -2.1080874 0.067204222 -1.6111465 0.85332392 + 51000 0.46317379 -2.1123268 0.058408991 -1.59113 0.72230777 + 52000 0.45417978 -2.1200771 0.065575223 -1.6007006 0.7742118 + 53000 0.43662759 -2.0916043 0.061621629 -1.593719 0.80656554 + 54000 0.44985568 -2.1167148 0.063414372 -1.6038197 0.63989449 + 55000 0.44499083 -2.1104573 0.056857917 -1.6089794 0.73153307 + 56000 0.44760788 -2.1162558 0.061556514 -1.6074644 0.62340704 + 57000 0.43753788 -2.1127115 0.05633761 -1.6192006 0.7012971 + 58000 0.46476788 -2.121983 0.057525001 -1.6000774 0.64993478 + 59000 0.45 -2.1329625 0.069789212 -1.6135483 0.63819024 + 60000 0.44526017 -2.1213789 0.071976974 -1.6045128 0.71055045 +Loop time of 7.83001 on 1 procs for 60000 steps with 1200 atoms + +Performance: 3310339.921 tau/day, 7662.824 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.2292 | 5.2292 | 5.2292 | 0.0 | 66.78 +Bond | 0.23627 | 0.23627 | 0.23627 | 0.0 | 3.02 +Neigh | 1.5068 | 1.5068 | 1.5068 | 0.0 | 19.24 +Comm | 0.14386 | 0.14386 | 0.14386 | 0.0 | 1.84 +Output | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.01 +Modify | 0.56151 | 0.56151 | 0.56151 | 0.0 | 7.17 +Other | | 0.1516 | | | 1.94 + +Nlocal: 1200 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 374 ave 374 max 374 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9604 ave 9604 max 9604 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9604 +Ave neighs/atom = 8.00333 +Ave special neighs/atom = 0.5 +Neighbor list builds = 4881 +Dangerous builds = 0 +Total wall time: 0:00:07 diff --git a/examples/micelle/log.28Feb2019.micelle.g++.4 b/examples/micelle/log.28Feb2019.micelle.g++.4 new file mode 100644 index 0000000000..a4ffc7942b --- /dev/null +++ b/examples/micelle/log.28Feb2019.micelle.g++.4 @@ -0,0 +1,256 @@ +LAMMPS (28 Feb 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +# 2d micelle simulation + +dimension 2 + +neighbor 0.3 bin +neigh_modify delay 5 + +atom_style bond + +# Soft potential push-off + +read_data data.micelle + orthogonal box = (-0.39293 -0.050929 -0.1) to (35.4639 35.8059 0.1) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1200 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 300 bonds + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors +special_bonds fene + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +pair_style soft 1.12246 +pair_coeff * * 0.0 1.12246 + +bond_style harmonic +bond_coeff 1 50.0 0.75 + +velocity all create 0.45 2349852 + +variable prefactor equal ramp(1.0,20.0) + +fix 1 all nve +fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 +fix 3 all adapt 1 pair soft a * * v_prefactor +fix 4 all enforce2d + +thermo 50 +run 1000 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.42246 + ghost atom cutoff = 1.42246 + binsize = 0.71123, bins = 51 51 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair soft, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.758 | 3.758 | 3.758 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 0.40179153 0.017198847 0.86861538 0.75625658 + 50 0.4900086 0.67873245 0.060027837 1.2283605 1.3564879 + 100 0.45 0.73189198 0.056737309 1.2382543 2.321972 + 150 0.67879051 0.72086182 0.047167282 1.446254 2.8618146 + 200 0.45 0.78767975 0.079977445 1.3172822 3.0463605 + 250 0.66920583 0.70051688 0.080338407 1.4495034 3.6886758 + 300 0.45 0.76847924 0.069944127 1.2880484 3.7420091 + 350 0.68081034 0.62208465 0.07485122 1.3771789 4.2772161 + 400 0.45 0.69469019 0.094115526 1.2384307 4.4786122 + 450 0.58484619 0.64001545 0.080279506 1.3046538 4.7171436 + 500 0.45 0.64066675 0.080351857 1.1706436 4.7965076 + 550 0.56464426 0.57619219 0.080291646 1.2206576 4.926662 + 600 0.45 0.58371075 0.088545932 1.1218817 5.0963739 + 650 0.53299132 0.54564667 0.084628459 1.1628223 5.2932897 + 700 0.45 0.5394553 0.10365542 1.0927357 5.3370157 + 750 0.55102913 0.48080137 0.093062502 1.1244338 5.3005553 + 800 0.45 0.51563293 0.1030928 1.0683507 5.5156219 + 850 0.51623625 0.4768524 0.10367899 1.0963375 5.5799809 + 900 0.45 0.4758065 0.098479812 1.0239113 5.6783722 + 950 0.49518604 0.45196847 0.10031719 1.047059 5.8438261 + 1000 0.45 0.45306784 0.094144249 0.99683709 5.8485623 +Loop time of 0.038061 on 4 procs for 1000 steps with 1200 atoms + +Performance: 11350211.981 tau/day, 26273.639 timesteps/s +96.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.016952 | 0.017563 | 0.018236 | 0.3 | 46.14 +Bond | 0.00098968 | 0.0010636 | 0.0011351 | 0.2 | 2.79 +Neigh | 0.0048919 | 0.0049396 | 0.0049865 | 0.1 | 12.98 +Comm | 0.0075874 | 0.0083745 | 0.0094497 | 0.7 | 22.00 +Output | 0.00021791 | 0.00024784 | 0.00033474 | 0.0 | 0.65 +Modify | 0.0035474 | 0.0036926 | 0.0038188 | 0.2 | 9.70 +Other | | 0.00218 | | | 5.73 + +Nlocal: 300 ave 305 max 295 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 105.5 ave 109 max 102 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 797.75 ave 810 max 792 min +Histogram: 2 0 1 0 0 0 0 0 0 1 + +Total # of neighbors = 3191 +Ave neighs/atom = 2.65917 +Ave special neighs/atom = 0.5 +Neighbor list builds = 99 +Dangerous builds = 0 + +unfix 3 + +# Main run + +pair_style lj/cut 2.5 + +# solvent/head - full-size and long-range + +pair_coeff 1 1 1.0 1.0 2.5 +pair_coeff 2 2 1.0 1.0 2.5 +pair_coeff 1 2 1.0 1.0 2.5 + +# tail/tail - size-averaged and long-range + +pair_coeff 3 3 1.0 0.75 2.5 +pair_coeff 4 4 1.0 0.50 2.5 +pair_coeff 3 4 1.0 0.67 2.5 + +# solvent/tail - full-size and repulsive + +pair_coeff 1 3 1.0 1.0 1.12246 +pair_coeff 1 4 1.0 1.0 1.12246 + +# head/tail - size-averaged and repulsive + +pair_coeff 2 3 1.0 0.88 1.12246 +pair_coeff 2 4 1.0 0.75 1.12246 + +thermo 1000 + +#dump 1 all atom 2000 dump.micelle + +#dump 2 all image 2000 image.*.jpg type type zoom 1.6 +#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +#dump 3 all movie 2000 movie.mpg type type zoom 1.6 +#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +reset_timestep 0 +run 60000 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 26 26 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.001 | 4.001 | 4.001 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 -1.7061976 0.094144249 -1.1624283 3.8015113 + 1000 0.45 -1.9656272 0.065737702 -1.4502645 1.8869504 + 2000 0.45643021 -1.9804979 0.06069692 -1.4637511 1.7840488 + 3000 0.45 -2.0069774 0.063273903 -1.4940785 1.5344808 + 4000 0.46877185 -2.0118089 0.063511162 -1.4799165 1.5112039 + 5000 0.45037477 -2.0202928 0.064675812 -1.5056176 1.5614253 + 6000 0.46516417 -2.041891 0.0633751 -1.5137393 1.302917 + 7000 0.43402321 -2.0309525 0.080389027 -1.5169019 1.2526669 + 8000 0.44698877 -2.0438825 0.056384491 -1.5408818 1.2320847 + 9000 0.46716896 -2.0490995 0.055185945 -1.5271339 1.1323067 + 10000 0.45585592 -2.0534599 0.059172717 -1.5388112 1.2103699 + 11000 0.44678446 -2.0702287 0.064814108 -1.5590025 0.93753889 + 12000 0.46238947 -2.0533635 0.061899722 -1.5294596 1.039375 + 13000 0.44497125 -2.0582622 0.055753243 -1.5579085 1.105247 + 14000 0.46197842 -2.0700459 0.061177996 -1.5472745 1.0365751 + 15000 0.45391975 -2.0698433 0.071128012 -1.5451738 0.94060338 + 16000 0.44617128 -2.0921643 0.064669811 -1.5816951 0.96199988 + 17000 0.45205591 -2.0892946 0.073532323 -1.5640831 0.72042835 + 18000 0.44742647 -2.0667234 0.066469731 -1.5532 1.0881956 + 19000 0.45154441 -2.0603669 0.0589846 -1.5502142 1.1682254 + 20000 0.44930673 -2.0699762 0.060197 -1.5608469 0.93709988 + 21000 0.44952144 -2.0787365 0.054909176 -1.5746805 0.91906714 + 22000 0.45094085 -2.1027668 0.05970659 -1.5924952 0.76875966 + 23000 0.45653288 -2.0752194 0.057879405 -1.5611875 0.90288603 + 24000 0.45659718 -2.1051589 0.061071012 -1.5878712 0.67941553 + 25000 0.44943892 -2.0785434 0.063137757 -1.5663412 0.91848225 + 26000 0.46662896 -2.0912992 0.060997699 -1.5640614 0.84321344 + 27000 0.45990587 -2.0872861 0.062249833 -1.5655136 0.7970408 + 28000 0.44904041 -2.0887241 0.067592763 -1.5724651 0.83063368 + 29000 0.44840621 -2.082931 0.063504343 -1.5713941 0.85259731 + 30000 0.45 -2.1005553 0.061020694 -1.5899096 0.85076517 + 31000 0.43293607 -2.0834216 0.062211326 -1.588635 0.87798767 + 32000 0.45 -2.1041864 0.056583773 -1.5979776 0.74721991 + 33000 0.45483731 -2.0843819 0.064702707 -1.5652209 0.72878185 + 34000 0.45 -2.0946388 0.056465271 -1.5885485 0.81958535 + 35000 0.45561477 -2.0962413 0.058642378 -1.5823639 0.86190757 + 36000 0.46372156 -2.0819766 0.061679429 -1.556962 0.92734228 + 37000 0.46602014 -2.0978422 0.05861007 -1.5736003 0.87514767 + 38000 0.45496066 -2.0993783 0.054914099 -1.5898827 0.7885952 + 39000 0.45215206 -2.0997742 0.061140603 -1.5868584 0.83434324 + 40000 0.43961538 -2.095479 0.061779306 -1.5944507 0.79151814 + 41000 0.45065436 -2.0992641 0.058334617 -1.5906507 0.84329542 + 42000 0.44063989 -2.0911919 0.058682846 -1.5922364 0.83653642 + 43000 0.45090762 -2.1109187 0.056792395 -1.6035945 0.66699616 + 44000 0.43620597 -2.1163977 0.068503171 -1.6120521 0.72985642 + 45000 0.4536995 -2.1169236 0.06222035 -1.6013818 0.6724514 + 46000 0.44961963 -2.0949168 0.056381135 -1.5892907 0.85934269 + 47000 0.45429621 -2.0982372 0.05977093 -1.5845486 0.78798948 + 48000 0.45889422 -2.1042317 0.062692038 -1.5830278 0.80652424 + 49000 0.44973607 -2.1107622 0.05251269 -1.6088882 0.80305097 + 50000 0.45422606 -2.1083846 0.05061301 -1.603924 0.81750837 + 51000 0.45545299 -2.1154627 0.053581638 -1.6068076 0.77970255 + 52000 0.46382715 -2.1001689 0.053408569 -1.5833197 0.77034515 + 53000 0.44707619 -2.1134818 0.055878089 -1.6109001 0.63749083 + 54000 0.45951971 -2.1155704 0.05958078 -1.5968529 0.81426779 + 55000 0.45588645 -2.1128869 0.060361673 -1.5970187 0.70242718 + 56000 0.44752186 -2.0917439 0.058352116 -1.5862429 0.89773952 + 57000 0.44921415 -2.115356 0.05318821 -1.613328 0.81456406 + 58000 0.44046295 -2.1119294 0.063384551 -1.6084489 0.59683679 + 59000 0.4349702 -2.0981796 0.059156694 -1.6044152 0.71438644 + 60000 0.4568814 -2.1060323 0.06038074 -1.5891509 0.70442841 +Loop time of 2.49332 on 4 procs for 60000 steps with 1200 atoms + +Performance: 10395764.892 tau/day, 24064.271 timesteps/s +97.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1638 | 1.2432 | 1.3093 | 4.7 | 49.86 +Bond | 0.055561 | 0.063918 | 0.072427 | 2.4 | 2.56 +Neigh | 0.45107 | 0.45366 | 0.45616 | 0.3 | 18.20 +Comm | 0.40982 | 0.48044 | 0.56933 | 8.4 | 19.27 +Output | 0.00072122 | 0.0013784 | 0.0033441 | 3.1 | 0.06 +Modify | 0.14899 | 0.15204 | 0.15837 | 1.0 | 6.10 +Other | | 0.09871 | | | 3.96 + +Nlocal: 300 ave 307 max 288 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Nghost: 216 ave 222 max 212 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Neighs: 2391.75 ave 2543 max 2194 min +Histogram: 1 0 0 0 0 0 2 0 0 1 + +Total # of neighbors = 9567 +Ave neighs/atom = 7.9725 +Ave special neighs/atom = 0.5 +Neighbor list builds = 4889 +Dangerous builds = 0 +Total wall time: 0:00:02 From 1926c95625ffd8d24ae7f5782b933217bb11b236 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 26 Mar 2019 19:08:58 -0400 Subject: [PATCH 5/8] correct micelle data file without overwriting the molecule ids --- examples/micelle/data.micelle | 3065 ++++++++--------- .../micelle/log.28Feb2019.micelle-rigid.g++.1 | 234 +- .../micelle/log.28Feb2019.micelle-rigid.g++.4 | 264 +- examples/micelle/log.28Feb2019.micelle.g++.1 | 233 +- examples/micelle/log.28Feb2019.micelle.g++.4 | 251 +- 5 files changed, 2026 insertions(+), 2021 deletions(-) diff --git a/examples/micelle/data.micelle b/examples/micelle/data.micelle index 4f6abae3ca..5ff6196bc6 100644 --- a/examples/micelle/data.micelle +++ b/examples/micelle/data.micelle @@ -1,1539 +1,1530 @@ -LAMMPS data file. CGCMM style. atom_style bond generated by VMD/TopoTools v1.7 on Tue Mar 26 16:13:26 EDT 2019 - 1200 atoms - 300 bonds - 0 angles - 0 dihedrals - 0 impropers - 4 atom types - 1 bond types - 0 angle types - 0 dihedral types - 0 improper types - -0.392930 35.463931 xlo xhi - -0.050929 35.805932 ylo yhi - -0.100000 0.100000 zlo zhi - -# Pair Coeffs -# -# 1 1 -# 2 2 -# 3 3 -# 4 4 - -# Bond Coeffs -# -# 1 1 - + LAMMPS 2d micelle data file + + 1200 atoms + 300 bonds + 0 angles + 0 dihedrals + 0 impropers + + 4 atom types + 1 bond types + 0 angle types + 0 dihedral types + 0 improper types + + 0.0000000E+00 35.85686 xlo xhi + 0.0000000E+00 35.85686 ylo yhi + -0.1000000 0.1000000 zlo zhi + Masses - - 1 1.000000 # 1 - 2 1.000000 # 2 - 3 1.000000 # 3 - 4 1.000000 # 4 - - Atoms # bond - -1 140 2 0.000000 0.000000 0.000000 # 2 -2 1 1 1.195000 0.000000 0.000000 # 1 -3 1 1 2.390000 0.000000 0.000000 # 1 -4 1 1 3.586000 0.000000 0.000000 # 1 -5 1 1 4.781000 0.000000 0.000000 # 1 -6 1 1 5.976000 0.000000 0.000000 # 1 -7 1 1 7.171000 0.000000 0.000000 # 1 -8 1 1 8.367000 0.000000 0.000000 # 1 -9 1 1 9.562000 0.000000 0.000000 # 1 -10 115 2 10.757000 0.000000 0.000000 # 2 -11 1 1 11.952000 0.000000 0.000000 # 1 -12 53 2 13.148000 0.000000 0.000000 # 2 -13 1 1 14.343000 0.000000 0.000000 # 1 -14 1 1 15.538000 0.000000 0.000000 # 1 -15 1 1 16.733000 0.000000 0.000000 # 1 -16 1 1 17.927999 0.000000 0.000000 # 1 -17 1 1 19.124001 0.000000 0.000000 # 1 -18 1 1 20.319000 0.000000 0.000000 # 1 -19 1 1 21.514000 0.000000 0.000000 # 1 -20 1 1 22.709000 0.000000 0.000000 # 1 -21 1 1 23.905001 0.000000 0.000000 # 1 -22 1 1 25.100000 0.000000 0.000000 # 1 -23 1 1 26.295000 0.000000 0.000000 # 1 -24 111 2 27.490000 0.000000 0.000000 # 2 -25 129 2 28.684999 35.856861 0.000000 # 2 -26 1 1 29.881001 0.000000 0.000000 # 1 -27 1 1 31.076000 0.000000 0.000000 # 1 -28 1 1 32.271000 0.000000 0.000000 # 1 -29 1 1 33.466000 0.000000 0.000000 # 1 -30 1 1 34.661999 0.000000 0.000000 # 1 -31 1 1 0.000000 1.195000 0.000000 # 1 -32 1 1 1.195000 1.195000 0.000000 # 1 -33 114 2 2.390000 1.195000 0.000000 # 2 -34 1 1 3.586000 1.195000 0.000000 # 1 -35 76 2 4.781000 1.195000 0.000000 # 2 -36 1 1 5.976000 1.195000 0.000000 # 1 -37 1 1 7.171000 1.195000 0.000000 # 1 -38 90 2 8.367000 1.195000 0.000000 # 2 -39 1 1 9.562000 1.195000 0.000000 # 1 -40 95 2 10.757000 1.195000 0.000000 # 2 -41 1 1 11.952000 1.195000 0.000000 # 1 -42 36 2 13.148000 1.195000 0.000000 # 2 -43 1 1 14.343000 1.195000 0.000000 # 1 -44 1 1 15.538000 1.195000 0.000000 # 1 -45 1 1 16.733000 1.195000 0.000000 # 1 -46 1 1 17.927999 1.195000 0.000000 # 1 -47 1 1 19.124001 1.195000 0.000000 # 1 -48 1 1 20.319000 1.195000 0.000000 # 1 -49 1 1 21.514000 1.195000 0.000000 # 1 -50 1 1 22.709000 1.195000 0.000000 # 1 -51 1 1 23.905001 1.195000 0.000000 # 1 -52 1 1 25.100000 1.195000 0.000000 # 1 -53 1 1 26.295000 1.195000 0.000000 # 1 -54 1 1 27.490000 1.195000 0.000000 # 1 -55 1 1 28.684999 1.195000 0.000000 # 1 -56 1 1 29.881001 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1197 + 298 1 1197 1198 + 299 1 842 1199 + 300 1 1199 1200 diff --git a/examples/micelle/log.28Feb2019.micelle-rigid.g++.1 b/examples/micelle/log.28Feb2019.micelle-rigid.g++.1 index ce9547408c..ec0079818d 100644 --- a/examples/micelle/log.28Feb2019.micelle-rigid.g++.1 +++ b/examples/micelle/log.28Feb2019.micelle-rigid.g++.1 @@ -1,5 +1,5 @@ LAMMPS (28 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task # 2d micelle simulation @@ -13,7 +13,7 @@ atom_style bond # Soft potential push-off read_data data.micelle - orthogonal box = (-0.39293 -0.050929 -0.1) to (35.4639 35.8059 0.1) + orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) 1 by 1 by 1 MPI processor grid reading atoms ... 1200 atoms @@ -25,9 +25,12 @@ read_data data.micelle 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors + special bonds CPU = 0.000271559 secs + read_data CPU = 0.00115585 secs special_bonds fene 2 = max # of 1-2 neighbors 2 = max # of special neighbors + special bonds CPU = 8.39233e-05 secs pair_style soft 1.12246 pair_coeff * * 0.0 1.12246 @@ -60,54 +63,54 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 3.799 | 3.799 | 3.799 Mbytes Step Temp E_pair E_mol TotEng Press - 0 0.45 0.40179153 0.017198847 0.86861538 0.75625658 - 50 0.4900086 0.67873245 0.060027837 1.2283605 1.3564879 - 100 0.45 0.73189198 0.056737309 1.2382543 2.321972 - 150 0.67879051 0.72086182 0.047167282 1.446254 2.8618146 - 200 0.45 0.78767975 0.079977445 1.3172822 3.0463605 - 250 0.66920583 0.70051688 0.080338407 1.4495034 3.6886758 - 300 0.45 0.76847924 0.069944127 1.2880484 3.7420091 - 350 0.68081034 0.62208465 0.07485122 1.3771789 4.2772161 - 400 0.45 0.69469019 0.094115526 1.2384307 4.4786122 - 450 0.58484619 0.64001545 0.080279506 1.3046538 4.7171436 - 500 0.45 0.64066675 0.080351857 1.1706436 4.7965076 - 550 0.56464426 0.57619219 0.080291646 1.2206576 4.926662 - 600 0.45 0.58371075 0.088545932 1.1218817 5.0963739 - 650 0.53299132 0.54564667 0.084628459 1.1628223 5.2932897 - 700 0.45 0.5394553 0.10365542 1.0927357 5.3370157 - 750 0.55102913 0.48080137 0.093062502 1.1244338 5.3005553 - 800 0.45 0.51563293 0.1030928 1.0683507 5.5156219 - 850 0.51623625 0.4768524 0.10367899 1.0963375 5.5799809 - 900 0.45 0.4758065 0.098479812 1.0239113 5.6783722 - 950 0.49518604 0.45196847 0.10031719 1.047059 5.8438261 - 1000 0.45 0.45306784 0.094144249 0.99683709 5.8485623 -Loop time of 0.108068 on 1 procs for 1000 steps with 1200 atoms + 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 + 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 + 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 + 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 + 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 + 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 + 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 + 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 + 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 + 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 + 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 + 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 + 600 0.45 0.58193041 0.088386617 1.119942 5.131481 + 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 + 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 + 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 + 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 + 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 + 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 + 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 + 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 +Loop time of 0.107201 on 1 procs for 1000 steps with 1200 atoms -Performance: 3997492.279 tau/day, 9253.454 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 4029800.456 tau/day, 9328.242 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.071711 | 0.071711 | 0.071711 | 0.0 | 66.36 -Bond | 0.0039465 | 0.0039465 | 0.0039465 | 0.0 | 3.65 -Neigh | 0.01743 | 0.01743 | 0.01743 | 0.0 | 16.13 -Comm | 0.0018625 | 0.0018625 | 0.0018625 | 0.0 | 1.72 -Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.15 -Modify | 0.01058 | 0.01058 | 0.01058 | 0.0 | 9.79 -Other | | 0.00238 | | | 2.20 +Pair | 0.072035 | 0.072035 | 0.072035 | 0.0 | 67.20 +Bond | 0.0039918 | 0.0039918 | 0.0039918 | 0.0 | 3.72 +Neigh | 0.016078 | 0.016078 | 0.016078 | 0.0 | 15.00 +Comm | 0.0018375 | 0.0018375 | 0.0018375 | 0.0 | 1.71 +Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.15 +Modify | 0.010665 | 0.010665 | 0.010665 | 0.0 | 9.95 +Other | | 0.002429 | | | 2.27 Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 206 ave 206 max 206 min +Nghost: 195 ave 195 max 195 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3191 ave 3191 max 3191 min +Neighs: 3136 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 3191 -Ave neighs/atom = 2.65917 +Total # of neighbors = 3136 +Ave neighs/atom = 2.61333 Ave special neighs/atom = 0.5 -Neighbor list builds = 99 +Neighbor list builds = 92 Dangerous builds = 0 unfix 3 @@ -150,16 +153,16 @@ thermo 1000 reset_timestep 0 group solvent molecule 0 -0 atoms in group solvent +750 atoms in group solvent group solute subtract all solvent -1200 atoms in group solute +450 atoms in group solute unfix 1 unfix 2 unfix 4 fix 1 solvent nve fix 2 solvent temp/rescale 100 0.45 0.45 0.02 1.0 fix 5 solute rigid molecule langevin 0.45 0.45 0.5 112211 -151 rigid bodies with 1200 atoms +150 rigid bodies with 450 atoms fix 4 all enforce2d run 20000 Neighbor list info ... @@ -176,111 +179,112 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 5.274 | 5.274 | 5.274 Mbytes Step Temp E_pair E_mol TotEng Press - 0 0.43824398 -1.7061976 0.094144249 -1.5297 35.328657 - 1000 0.44980495 -1.7618752 0.094144249 -1.5832051 -0.78239121 - 2000 0.4080548 -1.7592744 0.094144249 -1.5884498 3.7941359 - 3000 0.43543409 -1.7704837 0.094144249 -1.5945142 2.0801732 - 4000 0.43624218 -1.7752975 0.094144249 -1.5991761 5.3401997 - 5000 0.44526204 -1.7627039 0.094144249 -1.5848875 1.8074242 - 6000 0.45601171 -1.7578409 0.094144249 -1.5780044 3.6999235 - 7000 0.45000311 -1.7707158 0.094144249 -1.5920085 14.198063 - 8000 0.49199853 -1.7647643 0.094144249 -1.5781653 1.1767602 - 9000 0.42662498 -1.7719397 0.094144249 -1.5976255 1.8316615 - 10000 0.44225069 -1.7704012 0.094144249 -1.5931507 4.2515329 - 11000 0.54415369 -1.7634927 0.094144249 -1.5670929 7.626065 - 12000 0.42501235 -1.7698463 0.094144249 -1.5958351 1.4118043 - 13000 0.48382538 -1.7497323 0.094144249 -1.5646692 2.2441707 - 14000 0.4376704 -1.7658795 0.094144249 -1.5894897 2.7170856 - 15000 0.42644426 -1.758103 0.094144249 -1.5838228 5.6129465 - 16000 0.37371943 -1.7881668 0.094144249 -1.6237944 4.0731922 - 17000 0.42320956 -1.7831129 0.094144249 -1.6094406 -4.2042077 - 18000 0.47319029 -1.7642512 0.094144249 -1.5811866 1.8859862 - 19000 0.45117547 -1.7736983 0.094144249 -1.5947706 -1.3566752 - 20000 0.48993295 -1.7820573 0.094144249 -1.5958465 -0.63347623 -Loop time of 3.56168 on 1 procs for 20000 steps with 1200 atoms + 0 0.44603578 -1.7056163 0.08808163 -1.2555023 3.4039736 + 1000 0.46008168 -1.9040837 0.08808163 -1.4425691 0.93225457 + 2000 0.44520658 -1.9317253 0.08808163 -1.4822843 3.8192896 + 3000 0.43988556 -1.945898 0.08808163 -1.5007759 3.0371634 + 4000 0.4646519 -1.9753553 0.08808163 -1.5101312 -1.8041178 + 5000 0.4362993 -1.9763715 0.08808163 -1.5341603 1.5037284 + 6000 0.47007384 -1.9833154 0.08808163 -1.5136905 2.1227653 + 7000 0.44854623 -1.9914288 0.08808163 -1.5392772 3.9458099 + 8000 0.43841372 -1.9779603 0.08808163 -1.5340328 -4.5429769 + 9000 0.4518303 -1.9834387 0.08808163 -1.5286215 4.4230447 + 10000 0.43562904 -2.001471 0.08808163 -1.5598038 1.8919582 + 11000 0.44014575 -1.9820611 0.08808163 -1.5367278 -2.1189418 + 12000 0.44466956 -2.0134014 0.08808163 -1.5643963 -2.5218497 + 13000 0.45274369 -2.021443 0.08808163 -1.5658844 2.4795173 + 14000 0.44742645 -2.011108 0.08808163 -1.5598653 -0.74697767 + 15000 0.4674843 -2.024737 0.08808163 -1.5572139 -1.9539999 + 16000 0.45610154 -2.0401029 0.08808163 -1.5818189 -0.53082066 + 17000 0.44679292 -2.0365577 0.08808163 -1.5858291 -6.5040295 + 18000 0.44279107 -2.0500326 0.08808163 -1.6025522 -0.051597102 + 19000 0.45603993 -2.0306289 0.08808163 -1.5723948 1.0986608 + 20000 0.44519606 -2.0412229 0.08808163 -1.5917904 -1.0406746 +Loop time of 3.68102 on 1 procs for 20000 steps with 1200 atoms -Performance: 2425823.418 tau/day, 5615.332 timesteps/s +Performance: 2347175.802 tau/day, 5433.277 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.7048 | 1.7048 | 1.7048 | 0.0 | 47.86 -Bond | 0.079658 | 0.079658 | 0.079658 | 0.0 | 2.24 -Neigh | 0.36319 | 0.36319 | 0.36319 | 0.0 | 10.20 -Comm | 0.042085 | 0.042085 | 0.042085 | 0.0 | 1.18 -Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 -Modify | 1.3169 | 1.3169 | 1.3169 | 0.0 | 36.97 -Other | | 0.05485 | | | 1.54 +Pair | 1.7349 | 1.7349 | 1.7349 | 0.0 | 47.13 +Bond | 0.079483 | 0.079483 | 0.079483 | 0.0 | 2.16 +Neigh | 0.49063 | 0.49063 | 0.49063 | 0.0 | 13.33 +Comm | 0.049093 | 0.049093 | 0.049093 | 0.0 | 1.33 +Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 +Modify | 1.273 | 1.273 | 1.273 | 0.0 | 34.58 +Other | | 0.05369 | | | 1.46 Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 414 ave 414 max 414 min +Nghost: 395 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 8824 ave 8824 max 8824 min +Neighs: 8915 ave 8915 max 8915 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 8824 -Ave neighs/atom = 7.35333 +Total # of neighbors = 8915 +Ave neighs/atom = 7.42917 Ave special neighs/atom = 0.5 -Neighbor list builds = 1148 +Neighbor list builds = 1580 Dangerous builds = 0 unfix 5 unfix 4 fix 5 solute rigid/small molecule langevin 0.45 0.45 0.5 112211 -151 rigid bodies with 1200 atoms - 25.2208 = max distance from body owner to body atom + create bodies CPU = 0.00012517 secs +150 rigid bodies with 450 atoms + 1.04536 = max distance from body owner to body atom fix 4 all enforce2d run 20000 -Per MPI rank memory allocation (min/avg/max) = 8.642 | 8.642 | 8.642 Mbytes +Per MPI rank memory allocation (min/avg/max) = 8.633 | 8.633 | 8.633 Mbytes Step Temp E_pair E_mol TotEng Press - 20000 0.48993295 -1.7820573 0.094144249 -1.5958465 3.267595 - 21000 0.42136691 -1.7767171 0.094144249 -1.6033909 1.1186996 - 22000 0.42456205 -1.7606471 0.094144249 -1.5867205 2.8866506 - 23000 0.48026533 -1.7693864 0.094144249 -1.5849923 7.3708907 - 24000 0.51908347 -1.7748052 0.094144249 -1.5831165 -0.88177558 - 25000 0.46033763 -1.7615973 0.094144249 -1.580948 7.0803034 - 26000 0.48667124 -1.7625783 0.094144249 -1.5769804 -11.557404 - 27000 0.45085745 -1.7833193 0.094144249 -1.6044514 6.5390499 - 28000 0.47333185 -1.7561049 0.094144249 -1.5730137 -3.2587604 - 29000 0.46380712 -1.7830962 0.094144249 -1.6017949 7.1120026 - 30000 0.41845082 -1.7808054 0.094144249 -1.6080272 3.6435588 - 31000 0.510966 -1.7649896 0.094144249 -1.5748263 1.4979844 - 32000 0.42169482 -1.7623593 0.094144249 -1.5889716 2.6130718 - 33000 0.43724881 -1.769415 0.094144249 -1.5931044 1.1205627 - 34000 0.43753147 -1.7878022 0.094144249 -1.6114385 9.0463054 - 35000 0.44230686 -1.7554417 0.094144249 -1.5781806 3.776513 - 36000 0.39564972 -1.7614398 0.094144249 -1.5929464 4.6243057 - 37000 0.39176208 -1.7586072 0.094144249 -1.5908443 -2.1444581 - 38000 0.4601972 -1.7727349 0.094144249 -1.5921119 9.513042 - 39000 0.42107042 -1.7703643 0.094144249 -1.5970939 5.3409161 - 40000 0.45100889 -1.7794839 0.094144249 -1.6005876 -8.2877164 -Loop time of 3.5613 on 1 procs for 20000 steps with 1200 atoms + 20000 0.44519606 -2.0412229 0.08808163 -1.5917904 1.3058893 + 21000 0.4353376 -2.0483342 0.08808163 -1.6069035 0.53023317 + 22000 0.44034324 -2.0416876 0.08808163 -1.5961941 4.0327077 + 23000 0.4685403 -2.05295 0.08808163 -1.5845698 3.6792349 + 24000 0.44872075 -2.0320623 0.08808163 -1.579769 -2.0476923 + 25000 0.46829594 -2.0671408 0.08808163 -1.5989589 2.180811 + 26000 0.45257544 -2.0418792 0.08808163 -1.5864572 3.3924018 + 27000 0.44269664 -2.0409905 0.08808163 -1.5935868 -0.17012673 + 28000 0.46961216 -2.0552479 0.08808163 -1.5859978 -7.2870888 + 29000 0.46683129 -2.0438334 0.08808163 -1.5768404 3.0583141 + 30000 0.44262228 -2.036737 0.08808163 -1.5893937 0.087520915 + 31000 0.43517227 -2.0479672 0.08808163 -1.6066708 -0.3426009 + 32000 0.44543779 -2.0538031 0.08808163 -1.6041744 -0.2093148 + 33000 0.44629079 -2.0409901 0.08808163 -1.5906691 3.310113 + 34000 0.43058831 -2.0713827 0.08808163 -1.6338069 0.14128843 + 35000 0.44546512 -2.0427068 0.08808163 -1.593056 -3.1386697 + 36000 0.42971129 -2.0527435 0.08808163 -1.6158795 -2.7334963 + 37000 0.44707969 -2.0461803 0.08808163 -1.595219 -3.8777678 + 38000 0.43150818 -2.0435276 0.08808163 -1.6052052 0.2905487 + 39000 0.44463343 -2.0522113 0.08808163 -1.6032355 3.543123 + 40000 0.44582593 -2.052213 0.08808163 -1.6022693 1.1486536 +Loop time of 3.69012 on 1 procs for 20000 steps with 1200 atoms -Performance: 2426077.738 tau/day, 5615.921 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 2341388.948 tau/day, 5419.882 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.7113 | 1.7113 | 1.7113 | 0.0 | 48.05 -Bond | 0.079594 | 0.079594 | 0.079594 | 0.0 | 2.23 -Neigh | 0.36249 | 0.36249 | 0.36249 | 0.0 | 10.18 -Comm | 0.042057 | 0.042057 | 0.042057 | 0.0 | 1.18 -Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 -Modify | 1.3102 | 1.3102 | 1.3102 | 0.0 | 36.79 -Other | | 0.05553 | | | 1.56 +Pair | 1.756 | 1.756 | 1.756 | 0.0 | 47.59 +Bond | 0.079221 | 0.079221 | 0.079221 | 0.0 | 2.15 +Neigh | 0.49085 | 0.49085 | 0.49085 | 0.0 | 13.30 +Comm | 0.048317 | 0.048317 | 0.048317 | 0.0 | 1.31 +Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 +Modify | 1.2616 | 1.2616 | 1.2616 | 0.0 | 34.19 +Other | | 0.05386 | | | 1.46 Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 405 ave 405 max 405 min +Nghost: 393 ave 393 max 393 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 8806 ave 8806 max 8806 min +Neighs: 9091 ave 9091 max 9091 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 8806 -Ave neighs/atom = 7.33833 +Total # of neighbors = 9091 +Ave neighs/atom = 7.57583 Ave special neighs/atom = 0.5 -Neighbor list builds = 1149 +Neighbor list builds = 1582 Dangerous builds = 0 Total wall time: 0:00:07 diff --git a/examples/micelle/log.28Feb2019.micelle-rigid.g++.4 b/examples/micelle/log.28Feb2019.micelle-rigid.g++.4 index 40ffc1c3f8..a6687a3c00 100644 --- a/examples/micelle/log.28Feb2019.micelle-rigid.g++.4 +++ b/examples/micelle/log.28Feb2019.micelle-rigid.g++.4 @@ -1,5 +1,5 @@ LAMMPS (28 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task # 2d micelle simulation @@ -13,7 +13,7 @@ atom_style bond # Soft potential push-off read_data data.micelle - orthogonal box = (-0.39293 -0.050929 -0.1) to (35.4639 35.8059 0.1) + orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) 2 by 2 by 1 MPI processor grid reading atoms ... 1200 atoms @@ -25,9 +25,12 @@ read_data data.micelle 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors + special bonds CPU = 0.000175714 secs + read_data CPU = 0.00145626 secs special_bonds fene 2 = max # of 1-2 neighbors 2 = max # of special neighbors + special bonds CPU = 7.22408e-05 secs pair_style soft 1.12246 pair_coeff * * 0.0 1.12246 @@ -58,56 +61,56 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/2d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.758 | 3.758 | 3.758 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.758 | 3.85 | 4.126 Mbytes Step Temp E_pair E_mol TotEng Press - 0 0.45 0.40179153 0.017198847 0.86861538 0.75625658 - 50 0.4900086 0.67873245 0.060027837 1.2283605 1.3564879 - 100 0.45 0.73189198 0.056737309 1.2382543 2.321972 - 150 0.67879051 0.72086182 0.047167282 1.446254 2.8618146 - 200 0.45 0.78767975 0.079977445 1.3172822 3.0463605 - 250 0.66920583 0.70051688 0.080338407 1.4495034 3.6886758 - 300 0.45 0.76847924 0.069944127 1.2880484 3.7420091 - 350 0.68081034 0.62208465 0.07485122 1.3771789 4.2772161 - 400 0.45 0.69469019 0.094115526 1.2384307 4.4786122 - 450 0.58484619 0.64001545 0.080279506 1.3046538 4.7171436 - 500 0.45 0.64066675 0.080351857 1.1706436 4.7965076 - 550 0.56464426 0.57619219 0.080291646 1.2206576 4.926662 - 600 0.45 0.58371075 0.088545932 1.1218817 5.0963739 - 650 0.53299132 0.54564667 0.084628459 1.1628223 5.2932897 - 700 0.45 0.5394553 0.10365542 1.0927357 5.3370157 - 750 0.55102913 0.48080137 0.093062502 1.1244338 5.3005553 - 800 0.45 0.51563293 0.1030928 1.0683507 5.5156219 - 850 0.51623625 0.4768524 0.10367899 1.0963375 5.5799809 - 900 0.45 0.4758065 0.098479812 1.0239113 5.6783722 - 950 0.49518604 0.45196847 0.10031719 1.047059 5.8438261 - 1000 0.45 0.45306784 0.094144249 0.99683709 5.8485623 -Loop time of 0.0372003 on 4 procs for 1000 steps with 1200 atoms + 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 + 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 + 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 + 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 + 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 + 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 + 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 + 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 + 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 + 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 + 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 + 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 + 600 0.45 0.58193041 0.088386617 1.119942 5.131481 + 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 + 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 + 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 + 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 + 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 + 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 + 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 + 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 +Loop time of 0.0389124 on 4 procs for 1000 steps with 1200 atoms -Performance: 11612799.682 tau/day, 26881.481 timesteps/s -97.2% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 11101855.138 tau/day, 25698.739 timesteps/s +95.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.016521 | 0.017472 | 0.018793 | 0.6 | 46.97 -Bond | 0.00099087 | 0.0011039 | 0.0012043 | 0.2 | 2.97 -Neigh | 0.004885 | 0.0049515 | 0.0050163 | 0.1 | 13.31 -Comm | 0.0060358 | 0.007614 | 0.0085688 | 1.1 | 20.47 -Output | 0.00021625 | 0.00048053 | 0.0012674 | 0.0 | 1.29 -Modify | 0.0035112 | 0.0037069 | 0.0038922 | 0.2 | 9.96 -Other | | 0.001872 | | | 5.03 +Pair | 0.016776 | 0.017405 | 0.018435 | 0.5 | 44.73 +Bond | 0.0010033 | 0.0011995 | 0.0015519 | 0.6 | 3.08 +Neigh | 0.0044944 | 0.0045093 | 0.0045218 | 0.0 | 11.59 +Comm | 0.0080328 | 0.0093863 | 0.010242 | 0.9 | 24.12 +Output | 0.00021577 | 0.00027579 | 0.00045323 | 0.0 | 0.71 +Modify | 0.0034575 | 0.0036355 | 0.0040002 | 0.4 | 9.34 +Other | | 0.002501 | | | 6.43 -Nlocal: 300 ave 305 max 295 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 105.5 ave 109 max 102 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Neighs: 797.75 ave 810 max 792 min -Histogram: 2 0 1 0 0 0 0 0 0 1 +Nlocal: 300 ave 305 max 292 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 100.25 ave 108 max 93 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 784 ave 815 max 739 min +Histogram: 1 0 0 0 0 0 1 1 0 1 -Total # of neighbors = 3191 -Ave neighs/atom = 2.65917 +Total # of neighbors = 3136 +Ave neighs/atom = 2.61333 Ave special neighs/atom = 0.5 -Neighbor list builds = 99 +Neighbor list builds = 92 Dangerous builds = 0 unfix 3 @@ -150,16 +153,16 @@ thermo 1000 reset_timestep 0 group solvent molecule 0 -0 atoms in group solvent +750 atoms in group solvent group solute subtract all solvent -1200 atoms in group solute +450 atoms in group solute unfix 1 unfix 2 unfix 4 fix 1 solvent nve fix 2 solvent temp/rescale 100 0.45 0.45 0.02 1.0 fix 5 solute rigid molecule langevin 0.45 0.45 0.5 112211 -151 rigid bodies with 1200 atoms +150 rigid bodies with 450 atoms fix 4 all enforce2d run 20000 Neighbor list info ... @@ -174,113 +177,114 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/2d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 5.251 | 5.251 | 5.251 Mbytes +Per MPI rank memory allocation (min/avg/max) = 5.251 | 5.282 | 5.374 Mbytes Step Temp E_pair E_mol TotEng Press - 0 0.43824398 -1.7061976 0.094144249 -1.5297 35.328657 - 1000 0.44980495 -1.7618752 0.094144249 -1.5832051 -0.78239121 - 2000 0.40805491 -1.7592744 0.094144249 -1.5884498 3.794136 - 3000 0.43543405 -1.770484 0.094144249 -1.5945145 2.0801519 - 4000 0.43643917 -1.7753492 0.094144249 -1.5991908 5.3403198 - 5000 0.45205579 -1.7629096 0.094144249 -1.5838165 1.9144765 - 6000 0.44220306 -1.7576322 0.094144249 -1.5803906 3.6971068 - 7000 0.4462785 -1.7647165 0.094144249 -1.586709 14.683449 - 8000 0.50268339 -1.7617766 0.094144249 -1.5731698 0.60117188 - 9000 0.4185915 -1.7725393 0.094144249 -1.5997347 1.5667222 - 10000 0.41970397 -1.7644115 0.094144249 -1.5913979 3.8986052 - 11000 0.51816323 -1.766257 0.094144249 -1.5747412 7.1402513 - 12000 0.42512195 -1.7744735 0.094144249 -1.6004418 1.4082461 - 13000 0.47476574 -1.7409224 0.094144249 -1.5575618 2.340655 - 14000 0.42835873 -1.7615597 0.094144249 -1.5869197 2.3617147 - 15000 0.44020572 -1.7540214 0.094144249 -1.5771552 6.6780537 - 16000 0.40238891 -1.795345 0.094144249 -1.6255852 3.9488478 - 17000 0.45191638 -1.7874875 0.094144249 -1.6084206 -4.6290962 - 18000 0.49064485 -1.7647644 0.094144249 -1.5784198 1.7453052 - 19000 0.46160705 -1.7769365 0.094144249 -1.5960486 -1.1662864 - 20000 0.47959574 -1.7800673 0.094144249 -1.595799 -0.98697816 -Loop time of 1.7116 on 4 procs for 20000 steps with 1200 atoms + 0 0.44603578 -1.7056163 0.08808163 -1.2555023 3.4039736 + 1000 0.46008163 -1.9040835 0.08808163 -1.4425689 0.93225869 + 2000 0.44943348 -1.9355135 0.08808163 -1.4826417 3.8399671 + 3000 0.4448437 -1.9480307 0.08808163 -1.4988842 2.5506553 + 4000 0.46013872 -1.9783821 0.08808163 -1.5168212 -1.8963215 + 5000 0.45520233 -1.9659462 0.08808163 -1.5083921 1.9238897 + 6000 0.44942049 -1.9663403 0.08808163 -1.513479 3.0633512 + 7000 0.45975758 -1.988462 0.08808163 -1.5272105 4.8267309 + 8000 0.45125238 -1.9913522 0.08808163 -1.5370041 -4.6644852 + 9000 0.45863606 -1.9792375 0.08808163 -1.5188962 4.3655071 + 10000 0.46264541 -1.9864611 0.08808163 -1.5228656 2.2176464 + 11000 0.45048361 -1.9907235 0.08808163 -1.5369994 -0.055360699 + 12000 0.44536719 -2.012875 0.08808163 -1.5633037 -0.2583823 + 13000 0.44212663 -2.0060111 0.08808163 -1.55907 3.3616171 + 14000 0.44984353 -2.0335408 0.08808163 -1.5803361 -0.21585645 + 15000 0.44896672 -2.0385265 0.08808163 -1.5860335 -4.6186206 + 16000 0.46694997 -2.032795 0.08808163 -1.5657056 0.53443281 + 17000 0.43208201 -2.0272255 0.08808163 -1.5884373 -6.5239975 + 18000 0.43281873 -2.0331268 0.08808163 -1.5937406 -0.048319943 + 19000 0.44704527 -2.0286742 0.08808163 -1.5777408 1.6356417 + 20000 0.44279735 -2.0443561 0.08808163 -1.5968706 -3.8337952 +Loop time of 1.71924 on 4 procs for 20000 steps with 1200 atoms -Performance: 5047917.690 tau/day, 11684.995 timesteps/s -97.6% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 5025468.853 tau/day, 11633.030 timesteps/s +98.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.37681 | 0.38516 | 0.39458 | 1.0 | 22.50 -Bond | 0.020415 | 0.021627 | 0.022797 | 0.7 | 1.26 -Neigh | 0.10577 | 0.10609 | 0.10629 | 0.1 | 6.20 -Comm | 0.13426 | 0.14677 | 0.15824 | 2.6 | 8.58 -Output | 0.0002625 | 0.00055283 | 0.0014203 | 0.0 | 0.03 -Modify | 0.98032 | 0.99445 | 1.0072 | 1.0 | 58.10 -Other | | 0.05693 | | | 3.33 +Pair | 0.39864 | 0.40873 | 0.42192 | 1.6 | 23.77 +Bond | 0.02118 | 0.021816 | 0.022785 | 0.4 | 1.27 +Neigh | 0.13931 | 0.14031 | 0.14117 | 0.2 | 8.16 +Comm | 0.13974 | 0.15328 | 0.16884 | 3.3 | 8.92 +Output | 0.00026131 | 0.00044435 | 0.00099206 | 0.0 | 0.03 +Modify | 0.93275 | 0.94138 | 0.95072 | 0.7 | 54.76 +Other | | 0.05327 | | | 3.10 -Nlocal: 300 ave 303 max 297 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 218.25 ave 220 max 216 min -Histogram: 1 0 0 0 0 1 0 1 0 1 -Neighs: 2200 ave 2256 max 2100 min -Histogram: 1 0 0 0 0 0 1 0 0 2 +Nlocal: 300 ave 303 max 298 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Nghost: 218.5 ave 226 max 215 min +Histogram: 2 1 0 0 0 0 0 0 0 1 +Neighs: 2258.75 ave 2283 max 2216 min +Histogram: 1 0 0 0 0 0 1 0 1 1 -Total # of neighbors = 8800 -Ave neighs/atom = 7.33333 +Total # of neighbors = 9035 +Ave neighs/atom = 7.52917 Ave special neighs/atom = 0.5 -Neighbor list builds = 1151 +Neighbor list builds = 1580 Dangerous builds = 0 unfix 5 unfix 4 fix 5 solute rigid/small molecule langevin 0.45 0.45 0.5 112211 -151 rigid bodies with 1200 atoms - 25.2208 = max distance from body owner to body atom + create bodies CPU = 5.43594e-05 secs +150 rigid bodies with 450 atoms + 0.916597 = max distance from body owner to body atom fix 4 all enforce2d run 20000 -Per MPI rank memory allocation (min/avg/max) = 8.565 | 8.566 | 8.567 Mbytes +Per MPI rank memory allocation (min/avg/max) = 8.568 | 8.6 | 8.691 Mbytes Step Temp E_pair E_mol TotEng Press - 20000 0.47959574 -1.7800673 0.094144249 -1.595799 2.1834568 - 21000 0.45192649 -1.7677564 0.094144249 -1.5886876 5.0300353 - 22000 0.48175977 -1.7671661 0.094144249 -1.5824911 2.3411062 - 23000 0.46753063 -1.7602689 0.094144249 -1.5782678 5.8757813 - 24000 0.45718166 -1.7635844 0.094144249 -1.5835281 -1.1327974 - 25000 0.45674572 -1.7712591 0.094144249 -1.5912847 -6.0018365 - 26000 0.44622761 -1.7601243 0.094144249 -1.5821264 5.1254356 - 27000 0.41586479 -1.7807035 0.094144249 -1.6084114 -5.3810671 - 28000 0.41308577 -1.7679534 0.094144249 -1.5961835 0.71052669 - 29000 0.43702439 -1.7690454 0.094144249 -1.592777 1.9213508 - 30000 0.43066072 -1.7724511 0.094144249 -1.5973785 2.4355851 - 31000 0.48969168 -1.7625278 0.094144249 -1.5763624 5.7700505 - 32000 0.39884729 -1.7714506 0.094144249 -1.6023563 11.053577 - 33000 0.4347186 -1.7737143 0.094144249 -1.5978792 -2.6480619 - 34000 0.44709286 -1.7661896 0.094144249 -1.5880292 6.5468593 - 35000 0.45546222 -1.7718546 0.094144249 -1.5921214 0.52103696 - 36000 0.48138774 -1.770575 0.094144249 -1.58597 1.1512536 - 37000 0.42613993 -1.7639698 0.094144249 -1.5897468 1.9532262 - 38000 0.45269407 -1.7624131 0.094144249 -1.5832001 4.9018622 - 39000 0.47640838 -1.7756583 0.094144249 -1.591989 0.3741248 - 40000 0.50397124 -1.7866289 0.094144249 -1.59778 1.704803 -Loop time of 1.21517 on 4 procs for 20000 steps with 1200 atoms + 20000 0.44279735 -2.0443561 0.08808163 -1.5968706 -1.033643 + 21000 0.4529129 -2.049461 0.08808163 -1.5937651 0.93160285 + 22000 0.45039188 -2.0530092 0.08808163 -1.5993595 -0.10608965 + 23000 0.45261583 -2.0336042 0.08808163 -1.5781494 -2.5769871 + 24000 0.4608331 -2.0404645 0.08808163 -1.57834 3.1931675 + 25000 0.43479001 -2.0617104 0.08808163 -1.6207242 2.8190122 + 26000 0.47009651 -2.0754873 0.08808163 -1.605844 -0.9158501 + 27000 0.45002704 -2.0782104 0.08808163 -1.6248568 0.98629661 + 28000 0.45126136 -2.0592619 0.08808163 -1.6049065 0.03305448 + 29000 0.44355328 -2.0572858 0.08808163 -1.6091868 -6.0797989 + 30000 0.45053899 -2.0530953 0.08808163 -1.5993261 0.38382951 + 31000 0.46931923 -2.0718827 0.08808163 -1.6028703 2.2346891 + 32000 0.45348857 -2.0744024 0.08808163 -1.6182393 4.5028966 + 33000 0.44767742 -2.0597127 0.08808163 -1.6082662 -2.8021641 + 34000 0.45287544 -2.0857303 0.08808163 -1.6300648 -5.384091 + 35000 0.44743898 -2.0927246 0.08808163 -1.6414717 1.4800508 + 36000 0.45627028 -2.0720546 0.08808163 -1.6136336 -2.9961696 + 37000 0.4641334 -2.0701098 0.08808163 -1.6053065 8.4186854 + 38000 0.45922901 -2.0962331 0.08808163 -1.6354106 0.38361763 + 39000 0.4692834 -2.0573815 0.08808163 -1.5883982 -2.2177345 + 40000 0.46206931 -2.057851 0.08808163 -1.5947231 -1.0405727 +Loop time of 1.25476 on 4 procs for 20000 steps with 1200 atoms -Performance: 7110090.321 tau/day, 16458.542 timesteps/s +Performance: 6885775.862 tau/day, 15939.296 timesteps/s 98.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.38099 | 0.38923 | 0.40336 | 1.4 | 32.03 -Bond | 0.020087 | 0.021536 | 0.022812 | 0.7 | 1.77 -Neigh | 0.10813 | 0.10901 | 0.10931 | 0.2 | 8.97 -Comm | 0.12643 | 0.14414 | 0.15438 | 3.0 | 11.86 -Output | 0.00025606 | 0.00054097 | 0.0013928 | 0.0 | 0.04 -Modify | 0.50525 | 0.50958 | 0.52151 | 1.0 | 41.93 -Other | | 0.04114 | | | 3.39 +Pair | 0.40627 | 0.43037 | 0.45515 | 2.6 | 34.30 +Bond | 0.020504 | 0.021573 | 0.022739 | 0.5 | 1.72 +Neigh | 0.14337 | 0.14438 | 0.1453 | 0.2 | 11.51 +Comm | 0.13776 | 0.16647 | 0.19351 | 5.0 | 13.27 +Output | 0.00025082 | 0.00052994 | 0.0013635 | 0.0 | 0.04 +Modify | 0.45467 | 0.45822 | 0.46259 | 0.5 | 36.52 +Other | | 0.03321 | | | 2.65 -Nlocal: 300 ave 303 max 296 min -Histogram: 1 0 0 0 1 0 0 0 1 1 -Nghost: 216 ave 221 max 212 min -Histogram: 1 0 0 1 1 0 0 0 0 1 -Neighs: 2205 ave 2277 max 2105 min -Histogram: 1 0 0 0 0 0 2 0 0 1 +Nlocal: 300 ave 304 max 293 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 215.25 ave 217 max 213 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +Neighs: 2340 ave 2378 max 2290 min +Histogram: 1 0 0 1 0 0 0 0 0 2 -Total # of neighbors = 8820 -Ave neighs/atom = 7.35 +Total # of neighbors = 9360 +Ave neighs/atom = 7.8 Ave special neighs/atom = 0.5 -Neighbor list builds = 1150 +Neighbor list builds = 1579 Dangerous builds = 0 -Total wall time: 0:00:02 +Total wall time: 0:00:03 diff --git a/examples/micelle/log.28Feb2019.micelle.g++.1 b/examples/micelle/log.28Feb2019.micelle.g++.1 index d407a9a854..c2bbc7cde4 100644 --- a/examples/micelle/log.28Feb2019.micelle.g++.1 +++ b/examples/micelle/log.28Feb2019.micelle.g++.1 @@ -1,5 +1,5 @@ LAMMPS (28 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task # 2d micelle simulation @@ -13,7 +13,7 @@ atom_style bond # Soft potential push-off read_data data.micelle - orthogonal box = (-0.39293 -0.050929 -0.1) to (35.4639 35.8059 0.1) + orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) 1 by 1 by 1 MPI processor grid reading atoms ... 1200 atoms @@ -25,9 +25,12 @@ read_data data.micelle 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors + special bonds CPU = 0.000394821 secs + read_data CPU = 0.00212336 secs special_bonds fene 2 = max # of 1-2 neighbors 2 = max # of special neighbors + special bonds CPU = 0.00018549 secs pair_style soft 1.12246 pair_coeff * * 0.0 1.12246 @@ -60,54 +63,54 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 3.799 | 3.799 | 3.799 Mbytes Step Temp E_pair E_mol TotEng Press - 0 0.45 0.40179153 0.017198847 0.86861538 0.75625658 - 50 0.4900086 0.67873245 0.060027837 1.2283605 1.3564879 - 100 0.45 0.73189198 0.056737309 1.2382543 2.321972 - 150 0.67879051 0.72086182 0.047167282 1.446254 2.8618146 - 200 0.45 0.78767975 0.079977445 1.3172822 3.0463605 - 250 0.66920583 0.70051688 0.080338407 1.4495034 3.6886758 - 300 0.45 0.76847924 0.069944127 1.2880484 3.7420091 - 350 0.68081034 0.62208465 0.07485122 1.3771789 4.2772161 - 400 0.45 0.69469019 0.094115526 1.2384307 4.4786122 - 450 0.58484619 0.64001545 0.080279506 1.3046538 4.7171436 - 500 0.45 0.64066675 0.080351857 1.1706436 4.7965076 - 550 0.56464426 0.57619219 0.080291646 1.2206576 4.926662 - 600 0.45 0.58371075 0.088545932 1.1218817 5.0963739 - 650 0.53299132 0.54564667 0.084628459 1.1628223 5.2932897 - 700 0.45 0.5394553 0.10365542 1.0927357 5.3370157 - 750 0.55102913 0.48080137 0.093062502 1.1244338 5.3005553 - 800 0.45 0.51563293 0.1030928 1.0683507 5.5156219 - 850 0.51623625 0.4768524 0.10367899 1.0963375 5.5799809 - 900 0.45 0.4758065 0.098479812 1.0239113 5.6783722 - 950 0.49518604 0.45196847 0.10031719 1.047059 5.8438261 - 1000 0.45 0.45306784 0.094144249 0.99683709 5.8485623 -Loop time of 0.10837 on 1 procs for 1000 steps with 1200 atoms + 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 + 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 + 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 + 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 + 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 + 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 + 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 + 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 + 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 + 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 + 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 + 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 + 600 0.45 0.58193041 0.088386617 1.119942 5.131481 + 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 + 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 + 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 + 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 + 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 + 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 + 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 + 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 +Loop time of 0.113919 on 1 procs for 1000 steps with 1200 atoms -Performance: 3986358.208 tau/day, 9227.681 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 3792167.464 tau/day, 8778.165 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.071949 | 0.071949 | 0.071949 | 0.0 | 66.39 -Bond | 0.0039806 | 0.0039806 | 0.0039806 | 0.0 | 3.67 -Neigh | 0.01737 | 0.01737 | 0.01737 | 0.0 | 16.03 -Comm | 0.0019217 | 0.0019217 | 0.0019217 | 0.0 | 1.77 -Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.15 -Modify | 0.010607 | 0.010607 | 0.010607 | 0.0 | 9.79 -Other | | 0.002382 | | | 2.20 +Pair | 0.076825 | 0.076825 | 0.076825 | 0.0 | 67.44 +Bond | 0.0041864 | 0.0041864 | 0.0041864 | 0.0 | 3.67 +Neigh | 0.017061 | 0.017061 | 0.017061 | 0.0 | 14.98 +Comm | 0.0019042 | 0.0019042 | 0.0019042 | 0.0 | 1.67 +Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.15 +Modify | 0.011218 | 0.011218 | 0.011218 | 0.0 | 9.85 +Other | | 0.002551 | | | 2.24 Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 206 ave 206 max 206 min +Nghost: 195 ave 195 max 195 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3191 ave 3191 max 3191 min +Neighs: 3136 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 3191 -Ave neighs/atom = 2.65917 +Total # of neighbors = 3136 +Ave neighs/atom = 2.61333 Ave special neighs/atom = 0.5 -Neighbor list builds = 99 +Neighbor list builds = 92 Dangerous builds = 0 unfix 3 @@ -164,93 +167,93 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 4.024 | 4.024 | 4.024 Mbytes Step Temp E_pair E_mol TotEng Press - 0 0.45 -1.7061976 0.094144249 -1.1624283 3.8015113 - 1000 0.45 -1.9656133 0.065736052 -1.4502522 1.8870315 - 2000 0.45917162 -1.9677772 0.06512989 -1.4438584 1.6197525 - 3000 0.45029543 -1.9993287 0.060436068 -1.4889724 1.6749521 - 4000 0.44658614 -2.0150793 0.070735372 -1.49813 1.4982834 - 5000 0.45 -2.0317981 0.06873808 -1.513435 1.375846 - 6000 0.46323984 -2.0135007 0.067698691 -1.4829482 1.3342928 - 7000 0.46154055 -2.0268144 0.064313941 -1.5013445 1.2936811 - 8000 0.45911863 -2.032873 0.058832094 -1.5153049 1.1717652 - 9000 0.46126695 -2.0435575 0.060645049 -1.5220299 1.1810833 - 10000 0.44212317 -2.0552317 0.066386857 -1.5470901 1.1217265 - 11000 0.46455191 -2.0852383 0.064035544 -1.557038 1.0722284 - 12000 0.45647983 -2.0711846 0.058592351 -1.5564929 1.1487056 - 13000 0.44296686 -2.0532457 0.059554979 -1.551093 1.1665292 - 14000 0.44154216 -2.045874 0.059814984 -1.5448848 1.1231544 - 15000 0.43921469 -2.0642415 0.057245543 -1.5681472 1.1342333 - 16000 0.44278133 -2.0696899 0.053114875 -1.5741627 1.0881442 - 17000 0.45 -2.0847259 0.060756733 -1.5743441 0.94801701 - 18000 0.45115973 -2.0899292 0.061273297 -1.5778721 0.86251832 - 19000 0.45210059 -2.0822877 0.061618471 -1.5689454 0.80428644 - 20000 0.44516679 -2.0789966 0.060221274 -1.5739795 0.98113308 - 21000 0.44850103 -2.0920747 0.060514536 -1.5834329 0.92324 - 22000 0.44679652 -2.0669569 0.067895097 -1.5526376 1.106608 - 23000 0.45651863 -2.0904722 0.06387795 -1.5704561 0.850672 - 24000 0.4584402 -2.0845866 0.062994228 -1.5635342 0.78607061 - 25000 0.45668297 -2.0867185 0.057694285 -1.5727218 0.85872516 - 26000 0.45509931 -2.0887933 0.057944017 -1.5761293 0.97591479 - 27000 0.44666043 -2.1050106 0.056793397 -1.601929 0.86053641 - 28000 0.44305811 -2.0986076 0.06061175 -1.595307 0.8337899 - 29000 0.43309506 -2.0797769 0.057836836 -1.5892059 0.781554 - 30000 0.45295672 -2.1062574 0.059985016 -1.5936931 0.82009912 - 31000 0.44732019 -2.097185 0.050654563 -1.599583 0.85301217 - 32000 0.44266582 -2.0953191 0.054789729 -1.5982324 0.71512496 - 33000 0.4453828 -2.0994714 0.060417004 -1.5940427 0.72747171 - 34000 0.46294819 -2.1152896 0.057702794 -1.5950244 0.76689535 - 35000 0.45151588 -2.1057688 0.067282487 -1.5873467 0.58239461 - 36000 0.43762794 -2.110522 0.064864579 -1.6083942 0.67640246 - 37000 0.45 -2.1238558 0.055080557 -1.6191502 0.66264135 - 38000 0.45242633 -2.090514 0.052892245 -1.5855725 0.82462117 - 39000 0.46220707 -2.1171223 0.066563814 -1.5887366 0.61579423 - 40000 0.46129497 -2.1127774 0.052158545 -1.5997083 0.7450628 - 41000 0.44910025 -2.1105051 0.055407892 -1.6063712 0.63060789 - 42000 0.43949477 -2.1111359 0.053274048 -1.6187333 0.7589387 - 43000 0.44780419 -2.1131157 0.064089346 -1.6015953 0.66207693 - 44000 0.45601736 -2.103811 0.05661822 -1.5915554 0.82031717 - 45000 0.4444893 -2.1288758 0.064280408 -1.6204765 0.63115787 - 46000 0.4412452 -2.126527 0.069196255 -1.6164532 0.5245319 - 47000 0.46558295 -2.1302034 0.061017021 -1.6039914 0.47795265 - 48000 0.4447318 -2.10327 0.051780625 -1.6071281 0.56768661 - 49000 0.45152907 -2.1159427 0.052803985 -1.6119859 0.79924946 - 50000 0.43009519 -2.1080874 0.067204222 -1.6111465 0.85332392 - 51000 0.46317379 -2.1123268 0.058408991 -1.59113 0.72230777 - 52000 0.45417978 -2.1200771 0.065575223 -1.6007006 0.7742118 - 53000 0.43662759 -2.0916043 0.061621629 -1.593719 0.80656554 - 54000 0.44985568 -2.1167148 0.063414372 -1.6038197 0.63989449 - 55000 0.44499083 -2.1104573 0.056857917 -1.6089794 0.73153307 - 56000 0.44760788 -2.1162558 0.061556514 -1.6074644 0.62340704 - 57000 0.43753788 -2.1127115 0.05633761 -1.6192006 0.7012971 - 58000 0.46476788 -2.121983 0.057525001 -1.6000774 0.64993478 - 59000 0.45 -2.1329625 0.069789212 -1.6135483 0.63819024 - 60000 0.44526017 -2.1213789 0.071976974 -1.6045128 0.71055045 -Loop time of 7.83001 on 1 procs for 60000 steps with 1200 atoms + 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 + 1000 0.45 -1.9727644 0.05860769 -1.4645317 1.9982326 + 2000 0.46143408 -1.9889684 0.058103225 -1.4698156 1.7806269 + 3000 0.44459291 -1.9997961 0.068724164 -1.4868496 1.4369618 + 4000 0.46939549 -2.0330437 0.073499424 -1.4905399 1.3780016 + 5000 0.44411088 -2.0339936 0.05862049 -1.5316323 1.2544164 + 6000 0.44034597 -2.0265475 0.066481992 -1.5200864 1.2362891 + 7000 0.45097378 -2.0331083 0.058467565 -1.5240428 1.2762333 + 8000 0.45797632 -2.0330255 0.060048036 -1.5153828 1.3862396 + 9000 0.45297811 -2.0383417 0.067056519 -1.5186845 1.2762554 + 10000 0.45 -2.0628269 0.065650067 -1.5475518 1.0566213 + 11000 0.44466757 -2.0593977 0.06190999 -1.5531907 1.1452469 + 12000 0.46743534 -2.0684295 0.061056278 -1.5403274 1.0824225 + 13000 0.45601091 -2.0689708 0.054868536 -1.5584713 0.96703283 + 14000 0.44111882 -2.0553174 0.058249816 -1.5563164 1.0986427 + 15000 0.43894405 -2.0866829 0.064117804 -1.5839869 0.90031836 + 16000 0.43856814 -2.0879319 0.056024166 -1.593705 0.96387323 + 17000 0.45977841 -2.103188 0.058097306 -1.5856955 0.83352919 + 18000 0.43423341 -2.0813151 0.066623991 -1.5808196 0.98157638 + 19000 0.44245939 -2.0851261 0.057637655 -1.5853978 0.84228341 + 20000 0.43144678 -2.0895403 0.06536727 -1.5930858 0.88177768 + 21000 0.45014968 -2.106686 0.059137572 -1.5977739 0.89408935 + 22000 0.4575126 -2.1024115 0.063013023 -1.5822672 0.84886734 + 23000 0.45 -2.10897 0.06724784 -1.5920971 0.66205013 + 24000 0.43055602 -2.0894725 0.061566464 -1.5977089 0.81764789 + 25000 0.4366384 -2.0926743 0.059609321 -1.5967905 0.85549875 + 26000 0.4521714 -2.0963996 0.062031863 -1.5825731 0.80137118 + 27000 0.45734834 -2.1060987 0.061712636 -1.5874188 0.82899415 + 28000 0.44803467 -2.0859226 0.061871856 -1.5763894 0.97007526 + 29000 0.45 -2.1106243 0.063825481 -1.5971738 0.63798376 + 30000 0.44932806 -2.1006036 0.053053934 -1.598596 0.63907113 + 31000 0.44713779 -2.1096164 0.066470416 -1.5963808 0.66832708 + 32000 0.4373357 -2.0941237 0.058871613 -1.5982808 0.78176106 + 33000 0.44030485 -2.105644 0.058804306 -1.6069017 0.66286458 + 34000 0.43781175 -2.1233209 0.064611206 -1.6212628 0.56342584 + 35000 0.45670132 -2.1059408 0.053049584 -1.5965705 0.73992396 + 36000 0.45555427 -2.1149877 0.057627709 -1.6021854 0.85854939 + 37000 0.44134236 -2.1106202 0.064444306 -1.6052013 0.74674603 + 38000 0.44812623 -2.1003681 0.057266258 -1.5953491 0.78239359 + 39000 0.44167062 -2.11141 0.055354 -1.6147534 0.7066385 + 40000 0.46103176 -2.1166687 0.062155412 -1.5938657 0.73620955 + 41000 0.44537102 -2.0993898 0.05631213 -1.5980778 0.87348756 + 42000 0.44752506 -2.1115212 0.057506521 -1.6068625 0.72999561 + 43000 0.4483886 -2.1184719 0.066943915 -1.6035131 0.78112063 + 44000 0.45944897 -2.0916657 0.055242781 -1.5773568 0.98660473 + 45000 0.46238513 -2.1163075 0.0530031 -1.6013046 0.74416054 + 46000 0.45979064 -2.1165545 0.060657581 -1.5964895 0.63516974 + 47000 0.45936546 -2.1140678 0.049931919 -1.6051532 0.76425182 + 48000 0.45424613 -2.1122681 0.061885599 -1.5965149 0.71981142 + 49000 0.44449524 -2.1147361 0.06626748 -1.6043438 0.78720467 + 50000 0.4641185 -2.1114668 0.055104874 -1.5926302 0.70195865 + 51000 0.44220655 -2.1075773 0.0589109 -1.6068283 0.73806859 + 52000 0.43097906 -2.1189493 0.061502241 -1.6268271 0.69622593 + 53000 0.45 -2.137688 0.053631829 -1.6344311 0.48269158 + 54000 0.43777118 -2.1089246 0.047098534 -1.6244197 0.70423814 + 55000 0.46061985 -2.1129502 0.062520353 -1.5901938 0.72492307 + 56000 0.4524841 -2.1195648 0.06580089 -1.6016569 0.52709892 + 57000 0.44914574 -2.1041993 0.061040876 -1.594387 0.7979988 + 58000 0.46446286 -2.1181238 0.055741995 -1.598306 0.51009146 + 59000 0.4632674 -2.1169321 0.050672678 -1.6033781 0.83110911 + 60000 0.46340478 -2.122846 0.058485209 -1.6013422 0.69966471 +Loop time of 8.01683 on 1 procs for 60000 steps with 1200 atoms -Performance: 3310339.921 tau/day, 7662.824 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 3233199.903 tau/day, 7484.259 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.2292 | 5.2292 | 5.2292 | 0.0 | 66.78 -Bond | 0.23627 | 0.23627 | 0.23627 | 0.0 | 3.02 -Neigh | 1.5068 | 1.5068 | 1.5068 | 0.0 | 19.24 -Comm | 0.14386 | 0.14386 | 0.14386 | 0.0 | 1.84 -Output | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.01 -Modify | 0.56151 | 0.56151 | 0.56151 | 0.0 | 7.17 -Other | | 0.1516 | | | 1.94 +Pair | 5.4027 | 5.4027 | 5.4027 | 0.0 | 67.39 +Bond | 0.23585 | 0.23585 | 0.23585 | 0.0 | 2.94 +Neigh | 1.5188 | 1.5188 | 1.5188 | 0.0 | 18.95 +Comm | 0.14452 | 0.14452 | 0.14452 | 0.0 | 1.80 +Output | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.01 +Modify | 0.56352 | 0.56352 | 0.56352 | 0.0 | 7.03 +Other | | 0.1508 | | | 1.88 Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 374 ave 374 max 374 min +Nghost: 395 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 9604 ave 9604 max 9604 min +Neighs: 9652 ave 9652 max 9652 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 9604 -Ave neighs/atom = 8.00333 +Total # of neighbors = 9652 +Ave neighs/atom = 8.04333 Ave special neighs/atom = 0.5 -Neighbor list builds = 4881 +Neighbor list builds = 4886 Dangerous builds = 0 -Total wall time: 0:00:07 +Total wall time: 0:00:08 diff --git a/examples/micelle/log.28Feb2019.micelle.g++.4 b/examples/micelle/log.28Feb2019.micelle.g++.4 index a4ffc7942b..6af9051ed2 100644 --- a/examples/micelle/log.28Feb2019.micelle.g++.4 +++ b/examples/micelle/log.28Feb2019.micelle.g++.4 @@ -1,5 +1,5 @@ LAMMPS (28 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task # 2d micelle simulation @@ -13,7 +13,7 @@ atom_style bond # Soft potential push-off read_data data.micelle - orthogonal box = (-0.39293 -0.050929 -0.1) to (35.4639 35.8059 0.1) + orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) 2 by 2 by 1 MPI processor grid reading atoms ... 1200 atoms @@ -25,9 +25,12 @@ read_data data.micelle 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors + special bonds CPU = 0.000130415 secs + read_data CPU = 0.00132132 secs special_bonds fene 2 = max # of 1-2 neighbors 2 = max # of special neighbors + special bonds CPU = 4.76837e-05 secs pair_style soft 1.12246 pair_coeff * * 0.0 1.12246 @@ -58,56 +61,56 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/2d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.758 | 3.758 | 3.758 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.758 | 3.85 | 4.126 Mbytes Step Temp E_pair E_mol TotEng Press - 0 0.45 0.40179153 0.017198847 0.86861538 0.75625658 - 50 0.4900086 0.67873245 0.060027837 1.2283605 1.3564879 - 100 0.45 0.73189198 0.056737309 1.2382543 2.321972 - 150 0.67879051 0.72086182 0.047167282 1.446254 2.8618146 - 200 0.45 0.78767975 0.079977445 1.3172822 3.0463605 - 250 0.66920583 0.70051688 0.080338407 1.4495034 3.6886758 - 300 0.45 0.76847924 0.069944127 1.2880484 3.7420091 - 350 0.68081034 0.62208465 0.07485122 1.3771789 4.2772161 - 400 0.45 0.69469019 0.094115526 1.2384307 4.4786122 - 450 0.58484619 0.64001545 0.080279506 1.3046538 4.7171436 - 500 0.45 0.64066675 0.080351857 1.1706436 4.7965076 - 550 0.56464426 0.57619219 0.080291646 1.2206576 4.926662 - 600 0.45 0.58371075 0.088545932 1.1218817 5.0963739 - 650 0.53299132 0.54564667 0.084628459 1.1628223 5.2932897 - 700 0.45 0.5394553 0.10365542 1.0927357 5.3370157 - 750 0.55102913 0.48080137 0.093062502 1.1244338 5.3005553 - 800 0.45 0.51563293 0.1030928 1.0683507 5.5156219 - 850 0.51623625 0.4768524 0.10367899 1.0963375 5.5799809 - 900 0.45 0.4758065 0.098479812 1.0239113 5.6783722 - 950 0.49518604 0.45196847 0.10031719 1.047059 5.8438261 - 1000 0.45 0.45306784 0.094144249 0.99683709 5.8485623 -Loop time of 0.038061 on 4 procs for 1000 steps with 1200 atoms + 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 + 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 + 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 + 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 + 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 + 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 + 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 + 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 + 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 + 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 + 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 + 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 + 600 0.45 0.58193041 0.088386617 1.119942 5.131481 + 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 + 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 + 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 + 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 + 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 + 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 + 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 + 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 +Loop time of 0.0377742 on 4 procs for 1000 steps with 1200 atoms -Performance: 11350211.981 tau/day, 26273.639 timesteps/s -96.0% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 11436375.633 tau/day, 26473.092 timesteps/s +96.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.016952 | 0.017563 | 0.018236 | 0.3 | 46.14 -Bond | 0.00098968 | 0.0010636 | 0.0011351 | 0.2 | 2.79 -Neigh | 0.0048919 | 0.0049396 | 0.0049865 | 0.1 | 12.98 -Comm | 0.0075874 | 0.0083745 | 0.0094497 | 0.7 | 22.00 -Output | 0.00021791 | 0.00024784 | 0.00033474 | 0.0 | 0.65 -Modify | 0.0035474 | 0.0036926 | 0.0038188 | 0.2 | 9.70 -Other | | 0.00218 | | | 5.73 +Pair | 0.016871 | 0.017299 | 0.018185 | 0.4 | 45.80 +Bond | 0.0010128 | 0.0010633 | 0.001116 | 0.1 | 2.81 +Neigh | 0.004832 | 0.0048565 | 0.0048807 | 0.0 | 12.86 +Comm | 0.0066509 | 0.0077528 | 0.0084352 | 0.8 | 20.52 +Output | 0.00022054 | 0.00028259 | 0.00046587 | 0.0 | 0.75 +Modify | 0.0035386 | 0.0036086 | 0.0036943 | 0.1 | 9.55 +Other | | 0.002912 | | | 7.71 -Nlocal: 300 ave 305 max 295 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 105.5 ave 109 max 102 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Neighs: 797.75 ave 810 max 792 min -Histogram: 2 0 1 0 0 0 0 0 0 1 +Nlocal: 300 ave 305 max 292 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 100.25 ave 108 max 93 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 784 ave 815 max 739 min +Histogram: 1 0 0 0 0 0 1 1 0 1 -Total # of neighbors = 3191 -Ave neighs/atom = 2.65917 +Total # of neighbors = 3136 +Ave neighs/atom = 2.61333 Ave special neighs/atom = 0.5 -Neighbor list builds = 99 +Neighbor list builds = 92 Dangerous builds = 0 unfix 3 @@ -162,95 +165,95 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/2d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.001 | 4.001 | 4.001 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.001 | 4.032 | 4.124 Mbytes Step Temp E_pair E_mol TotEng Press - 0 0.45 -1.7061976 0.094144249 -1.1624283 3.8015113 - 1000 0.45 -1.9656272 0.065737702 -1.4502645 1.8869504 - 2000 0.45643021 -1.9804979 0.06069692 -1.4637511 1.7840488 - 3000 0.45 -2.0069774 0.063273903 -1.4940785 1.5344808 - 4000 0.46877185 -2.0118089 0.063511162 -1.4799165 1.5112039 - 5000 0.45037477 -2.0202928 0.064675812 -1.5056176 1.5614253 - 6000 0.46516417 -2.041891 0.0633751 -1.5137393 1.302917 - 7000 0.43402321 -2.0309525 0.080389027 -1.5169019 1.2526669 - 8000 0.44698877 -2.0438825 0.056384491 -1.5408818 1.2320847 - 9000 0.46716896 -2.0490995 0.055185945 -1.5271339 1.1323067 - 10000 0.45585592 -2.0534599 0.059172717 -1.5388112 1.2103699 - 11000 0.44678446 -2.0702287 0.064814108 -1.5590025 0.93753889 - 12000 0.46238947 -2.0533635 0.061899722 -1.5294596 1.039375 - 13000 0.44497125 -2.0582622 0.055753243 -1.5579085 1.105247 - 14000 0.46197842 -2.0700459 0.061177996 -1.5472745 1.0365751 - 15000 0.45391975 -2.0698433 0.071128012 -1.5451738 0.94060338 - 16000 0.44617128 -2.0921643 0.064669811 -1.5816951 0.96199988 - 17000 0.45205591 -2.0892946 0.073532323 -1.5640831 0.72042835 - 18000 0.44742647 -2.0667234 0.066469731 -1.5532 1.0881956 - 19000 0.45154441 -2.0603669 0.0589846 -1.5502142 1.1682254 - 20000 0.44930673 -2.0699762 0.060197 -1.5608469 0.93709988 - 21000 0.44952144 -2.0787365 0.054909176 -1.5746805 0.91906714 - 22000 0.45094085 -2.1027668 0.05970659 -1.5924952 0.76875966 - 23000 0.45653288 -2.0752194 0.057879405 -1.5611875 0.90288603 - 24000 0.45659718 -2.1051589 0.061071012 -1.5878712 0.67941553 - 25000 0.44943892 -2.0785434 0.063137757 -1.5663412 0.91848225 - 26000 0.46662896 -2.0912992 0.060997699 -1.5640614 0.84321344 - 27000 0.45990587 -2.0872861 0.062249833 -1.5655136 0.7970408 - 28000 0.44904041 -2.0887241 0.067592763 -1.5724651 0.83063368 - 29000 0.44840621 -2.082931 0.063504343 -1.5713941 0.85259731 - 30000 0.45 -2.1005553 0.061020694 -1.5899096 0.85076517 - 31000 0.43293607 -2.0834216 0.062211326 -1.588635 0.87798767 - 32000 0.45 -2.1041864 0.056583773 -1.5979776 0.74721991 - 33000 0.45483731 -2.0843819 0.064702707 -1.5652209 0.72878185 - 34000 0.45 -2.0946388 0.056465271 -1.5885485 0.81958535 - 35000 0.45561477 -2.0962413 0.058642378 -1.5823639 0.86190757 - 36000 0.46372156 -2.0819766 0.061679429 -1.556962 0.92734228 - 37000 0.46602014 -2.0978422 0.05861007 -1.5736003 0.87514767 - 38000 0.45496066 -2.0993783 0.054914099 -1.5898827 0.7885952 - 39000 0.45215206 -2.0997742 0.061140603 -1.5868584 0.83434324 - 40000 0.43961538 -2.095479 0.061779306 -1.5944507 0.79151814 - 41000 0.45065436 -2.0992641 0.058334617 -1.5906507 0.84329542 - 42000 0.44063989 -2.0911919 0.058682846 -1.5922364 0.83653642 - 43000 0.45090762 -2.1109187 0.056792395 -1.6035945 0.66699616 - 44000 0.43620597 -2.1163977 0.068503171 -1.6120521 0.72985642 - 45000 0.4536995 -2.1169236 0.06222035 -1.6013818 0.6724514 - 46000 0.44961963 -2.0949168 0.056381135 -1.5892907 0.85934269 - 47000 0.45429621 -2.0982372 0.05977093 -1.5845486 0.78798948 - 48000 0.45889422 -2.1042317 0.062692038 -1.5830278 0.80652424 - 49000 0.44973607 -2.1107622 0.05251269 -1.6088882 0.80305097 - 50000 0.45422606 -2.1083846 0.05061301 -1.603924 0.81750837 - 51000 0.45545299 -2.1154627 0.053581638 -1.6068076 0.77970255 - 52000 0.46382715 -2.1001689 0.053408569 -1.5833197 0.77034515 - 53000 0.44707619 -2.1134818 0.055878089 -1.6109001 0.63749083 - 54000 0.45951971 -2.1155704 0.05958078 -1.5968529 0.81426779 - 55000 0.45588645 -2.1128869 0.060361673 -1.5970187 0.70242718 - 56000 0.44752186 -2.0917439 0.058352116 -1.5862429 0.89773952 - 57000 0.44921415 -2.115356 0.05318821 -1.613328 0.81456406 - 58000 0.44046295 -2.1119294 0.063384551 -1.6084489 0.59683679 - 59000 0.4349702 -2.0981796 0.059156694 -1.6044152 0.71438644 - 60000 0.4568814 -2.1060323 0.06038074 -1.5891509 0.70442841 -Loop time of 2.49332 on 4 procs for 60000 steps with 1200 atoms + 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 + 1000 0.45 -1.9727652 0.058608073 -1.4645321 1.9982444 + 2000 0.44428815 -1.9902282 0.064240544 -1.4820698 1.7051263 + 3000 0.46641766 -1.9856844 0.065017468 -1.4546379 1.6939772 + 4000 0.45734058 -2.0242583 0.070494626 -1.4968042 1.3474276 + 5000 0.44904747 -2.0086954 0.058801142 -1.501221 1.4632351 + 6000 0.44961405 -2.0334509 0.05721299 -1.5269985 1.3093586 + 7000 0.45474928 -2.0453645 0.064725006 -1.5262692 1.1581035 + 8000 0.44274767 -2.0375379 0.062216035 -1.5329431 1.312914 + 9000 0.46176571 -2.0473031 0.065581966 -1.5203402 1.2013868 + 10000 0.45046977 -2.0540466 0.065402724 -1.5385495 0.95819581 + 11000 0.45016671 -2.0610028 0.056993955 -1.5542172 1.0433435 + 12000 0.43823039 -2.073155 0.065171939 -1.5701178 1.1400059 + 13000 0.44482161 -2.0678338 0.063901045 -1.5594819 0.97993813 + 14000 0.45 -2.0892562 0.061753632 -1.5778776 0.89841778 + 15000 0.44328626 -2.0859346 0.059956258 -1.5830615 0.90664821 + 16000 0.45666508 -2.0859262 0.059582346 -1.5700593 0.9702235 + 17000 0.44832038 -2.0762124 0.059153394 -1.5691122 0.93020504 + 18000 0.4555831 -2.0844959 0.057986324 -1.5713062 0.87398232 + 19000 0.45257867 -2.0671736 0.062190389 -1.5527816 0.89208496 + 20000 0.44010419 -2.1020944 0.062053708 -1.6003033 0.84140973 + 21000 0.45239369 -2.0820308 0.060981799 -1.5690323 0.98502522 + 22000 0.44607468 -2.0820602 0.051731316 -1.5846259 0.86120529 + 23000 0.45088473 -2.0865286 0.05727778 -1.5787418 1.1479844 + 24000 0.45526919 -2.1086678 0.057378327 -1.5963997 0.86944138 + 25000 0.46536624 -2.1055425 0.05665328 -1.5839108 0.72895438 + 26000 0.46716668 -2.1035267 0.057498747 -1.5792505 0.85105386 + 27000 0.44374699 -2.0932213 0.060937242 -1.5889069 0.93200759 + 28000 0.45944001 -2.0968869 0.053052954 -1.5847768 0.78909249 + 29000 0.4543632 -2.10493 0.061511018 -1.5894345 0.85862527 + 30000 0.44987776 -2.0942536 0.062431086 -1.5823197 0.7349894 + 31000 0.43829016 -2.0951259 0.060245682 -1.5969553 0.86702973 + 32000 0.45416601 -2.0991679 0.055978905 -1.5894015 0.75777153 + 33000 0.4605079 -2.1118364 0.058205688 -1.5935066 0.86041104 + 34000 0.43638213 -2.0925345 0.067533519 -1.5889825 0.85100425 + 35000 0.46912252 -2.1082718 0.051646432 -1.5878938 0.73613751 + 36000 0.45 -2.0966442 0.052507159 -1.5945121 0.88722487 + 37000 0.44970507 -2.1029685 0.065454263 -1.588184 0.76033821 + 38000 0.44910233 -2.097751 0.05767009 -1.5913528 0.95830923 + 39000 0.4322161 -2.1060426 0.062453704 -1.611733 0.74681695 + 40000 0.46143858 -2.1328575 0.057333011 -1.6144704 0.58326322 + 41000 0.43180549 -2.1070656 0.064150563 -1.6114694 0.82842684 + 42000 0.46738909 -2.1067947 0.058017036 -1.5817781 0.73292362 + 43000 0.43699124 -2.1171964 0.062817262 -1.6177521 0.73354741 + 44000 0.45262916 -2.1281307 0.055228619 -1.6206502 0.64167946 + 45000 0.43905419 -2.088789 0.055597999 -1.5945027 0.8002542 + 46000 0.44485569 -2.1035061 0.067828181 -1.5911929 0.71861494 + 47000 0.44496824 -2.0968296 0.0632326 -1.5889996 0.75202899 + 48000 0.46567244 -2.1235948 0.061032118 -1.5972783 0.64094556 + 49000 0.43202506 -2.0986097 0.053464022 -1.6134806 0.83857984 + 50000 0.45454698 -2.1263344 0.058119708 -1.6140465 0.67030037 + 51000 0.43702766 -2.1292347 0.074047424 -1.6185238 0.52896462 + 52000 0.46367081 -2.1177288 0.06726625 -1.5871781 0.74343227 + 53000 0.45 -2.1341074 0.062769314 -1.6217131 0.51130365 + 54000 0.44862492 -2.1272108 0.057723381 -1.6212364 0.54735429 + 55000 0.44926027 -2.1350444 0.066186625 -1.6199719 0.66821299 + 56000 0.4544227 -2.1325537 0.065298628 -1.6132111 0.63597556 + 57000 0.45697003 -2.1323238 0.053312855 -1.6224218 0.55572633 + 58000 0.45698902 -2.1043208 0.055835989 -1.5918766 0.63502658 + 59000 0.4425306 -2.1120353 0.056617261 -1.6132563 0.65681272 + 60000 0.44319296 -2.1171981 0.058330294 -1.6160442 0.63602511 +Loop time of 2.63918 on 4 procs for 60000 steps with 1200 atoms -Performance: 10395764.892 tau/day, 24064.271 timesteps/s -97.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 9821248.084 tau/day, 22734.371 timesteps/s +97.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.1638 | 1.2432 | 1.3093 | 4.7 | 49.86 -Bond | 0.055561 | 0.063918 | 0.072427 | 2.4 | 2.56 -Neigh | 0.45107 | 0.45366 | 0.45616 | 0.3 | 18.20 -Comm | 0.40982 | 0.48044 | 0.56933 | 8.4 | 19.27 -Output | 0.00072122 | 0.0013784 | 0.0033441 | 3.1 | 0.06 -Modify | 0.14899 | 0.15204 | 0.15837 | 1.0 | 6.10 -Other | | 0.09871 | | | 3.96 +Pair | 1.1742 | 1.278 | 1.3471 | 5.9 | 48.43 +Bond | 0.046621 | 0.06565 | 0.081322 | 5.1 | 2.49 +Neigh | 0.46642 | 0.46917 | 0.47105 | 0.3 | 17.78 +Comm | 0.47295 | 0.55928 | 0.67758 | 10.5 | 21.19 +Output | 0.00073624 | 0.00173 | 0.0047016 | 4.1 | 0.07 +Modify | 0.14511 | 0.15226 | 0.15887 | 1.5 | 5.77 +Other | | 0.1131 | | | 4.28 -Nlocal: 300 ave 307 max 288 min -Histogram: 1 0 0 0 0 0 0 2 0 1 -Nghost: 216 ave 222 max 212 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -Neighs: 2391.75 ave 2543 max 2194 min -Histogram: 1 0 0 0 0 0 2 0 0 1 +Nlocal: 300 ave 309 max 281 min +Histogram: 1 0 0 0 0 0 0 1 0 2 +Nghost: 232.75 ave 234 max 231 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Neighs: 2450.25 ave 2576 max 2179 min +Histogram: 1 0 0 0 0 0 0 0 1 2 -Total # of neighbors = 9567 -Ave neighs/atom = 7.9725 +Total # of neighbors = 9801 +Ave neighs/atom = 8.1675 Ave special neighs/atom = 0.5 -Neighbor list builds = 4889 +Neighbor list builds = 4887 Dangerous builds = 0 Total wall time: 0:00:02 From 8a384df5c38aa75c51cc0a908f0797dbd1852145 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Mar 2019 06:19:42 -0400 Subject: [PATCH 6/8] use utils::strmatch() instead of strncmp() --- src/modify.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/modify.cpp b/src/modify.cpp index 0a03bb6804..7f43f035d2 100644 --- a/src/modify.cpp +++ b/src/modify.cpp @@ -28,6 +28,7 @@ #include "variable.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -1058,7 +1059,7 @@ int Modify::check_rigid_group_overlap(int groupbit) int n = 0; for (int ifix = 0; ifix < nfix; ifix++) { - if (strncmp("rigid",fix[ifix]->style,5) == 0) { + if (utils::strmatch(fix[ifix]->style,"^rigid")) { const int * const body = (const int *)fix[ifix]->extract("body",dim); if ((body == NULL) || (dim != 1)) break; From c4fd658e9d823698154d93c64bf3271296763cb2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Mar 2019 11:07:14 -0400 Subject: [PATCH 7/8] rename micelle-rigid to micelle.rigid --- examples/micelle/{in.micelle-rigid => in.micelle.rigid} | 0 ...2019.micelle-rigid.g++.1 => log.28Feb2019.micelle.rigid.g++.1} | 0 ...2019.micelle-rigid.g++.4 => log.28Feb2019.micelle.rigid.g++.4} | 0 3 files changed, 0 insertions(+), 0 deletions(-) rename examples/micelle/{in.micelle-rigid => in.micelle.rigid} (100%) rename examples/micelle/{log.28Feb2019.micelle-rigid.g++.1 => log.28Feb2019.micelle.rigid.g++.1} (100%) rename examples/micelle/{log.28Feb2019.micelle-rigid.g++.4 => log.28Feb2019.micelle.rigid.g++.4} (100%) diff --git a/examples/micelle/in.micelle-rigid b/examples/micelle/in.micelle.rigid similarity index 100% rename from examples/micelle/in.micelle-rigid rename to examples/micelle/in.micelle.rigid diff --git a/examples/micelle/log.28Feb2019.micelle-rigid.g++.1 b/examples/micelle/log.28Feb2019.micelle.rigid.g++.1 similarity index 100% rename from examples/micelle/log.28Feb2019.micelle-rigid.g++.1 rename to examples/micelle/log.28Feb2019.micelle.rigid.g++.1 diff --git a/examples/micelle/log.28Feb2019.micelle-rigid.g++.4 b/examples/micelle/log.28Feb2019.micelle.rigid.g++.4 similarity index 100% rename from examples/micelle/log.28Feb2019.micelle-rigid.g++.4 rename to examples/micelle/log.28Feb2019.micelle.rigid.g++.4 From b685a0a7b8687a2bd1ce4554c070b28f8c6a9809 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Mar 2019 15:47:14 -0400 Subject: [PATCH 8/8] need to use fabs() when computing deltas when checking image flags for consistency --- src/domain.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/domain.cpp b/src/domain.cpp index beaf5fc08e..86c4eb2c02 100644 --- a/src/domain.cpp +++ b/src/domain.cpp @@ -763,9 +763,9 @@ void Domain::image_check() continue; } - delx = unwrap[i][0] - unwrap[k][0]; - dely = unwrap[i][1] - unwrap[k][1]; - delz = unwrap[i][2] - unwrap[k][2]; + delx = fabs(unwrap[i][0] - unwrap[k][0]); + dely = fabs(unwrap[i][1] - unwrap[k][1]); + delz = fabs(unwrap[i][2] - unwrap[k][2]); if (xperiodic && delx > xprd_half) flag = 1; if (yperiodic && dely > yprd_half) flag = 1;