diff --git a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data index 6b6602d69d..0a304ea296 100644 --- a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data +++ b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data @@ -1,4 +1,4 @@ -LAMMPS data file. msi2lmp v3.9.8 / 06 Oct 2016 / CGCMM for PyAC_bulk-clayff +LAMMPS data file. msi2lmp v3.9.10 / 10 Mar 2023 / CGCMM for PyAC_bulk-clayff 1280 atoms 128 bonds @@ -11,7 +11,7 @@ LAMMPS data file. msi2lmp v3.9.8 / 06 Oct 2016 / CGCMM for PyAC_bulk-clayff -10.320000000 10.320000000 xlo xhi -17.931646038 17.931646038 ylo yhi - -9.196614681 9.196614681 zlo zhi + -9.189871922 9.189871922 zlo zhi 0.225338675 -3.393877748 -0.363656523 xy xz yz Masses @@ -676,27 +676,27 @@ Atoms # full 638 1 3 -1.050000 -0.590722660 -5.885450799 -3.293650032 1 1 0 # ob 639 1 3 -1.050000 0.277898824 -8.390728187 -3.055632561 1 1 0 # ob 640 1 5 0.425000 -4.694842406 -6.184112754 -1.194847627 1 1 0 # ho - 641 1 1 1.575000 0.889889112 1.315464043 9.189872068 0 0 0 # ao - 642 1 2 2.100000 5.101961261 9.067732250 -6.523590700 0 0 1 # st - 643 1 2 2.100000 5.138292081 3.048848378 -6.517157818 0 0 1 # st - 644 1 3 -1.050000 4.852463935 0.176965538 -8.141927041 0 0 1 # ob - 645 1 3 -1.050000 5.291802919 2.921349398 -8.139170101 0 0 1 # ob - 646 1 4 -0.950000 2.692063605 1.889886595 -8.209932150 0 0 1 # oh - 647 1 3 -1.050000 1.366795516 3.605171499 -5.905112111 0 0 1 # ob - 648 1 3 -1.050000 4.839493963 1.584366125 -5.909707262 0 0 1 # ob - 649 1 3 -1.050000 3.970872479 4.089643514 -6.147724732 0 0 1 # ob - 650 1 5 0.425000 3.783613862 1.883028080 -8.008509666 0 0 1 # ho - 651 1 1 1.575000 3.498056417 5.798375353 9.189872068 0 0 0 # ao - 652 1 2 2.100000 2.493793956 4.584820940 -6.523590700 0 0 1 # st - 653 1 2 2.100000 2.586459538 7.531759689 -6.517157818 0 0 1 # st - 654 1 3 -1.050000 2.300631392 4.659876849 -8.141927041 0 0 1 # ob - 655 1 3 -1.050000 2.739970376 7.404260709 -8.139170101 0 0 1 # ob - 656 1 4 -0.950000 5.300230909 6.372797905 -8.209932150 0 0 1 # oh - 657 1 3 -1.050000 3.974962821 8.088082810 -5.905112111 0 0 1 # ob - 658 1 3 -1.050000 2.287661420 6.067277436 -5.909707262 0 0 1 # ob - 659 1 3 -1.050000 1.419039936 8.572554825 -6.147724732 0 0 1 # ob - 660 1 5 0.425000 6.391781167 6.365939391 -8.008509666 0 0 1 # ho - 661 1 1 1.575000 0.932567998 7.286701985 9.189872068 0 0 0 # ao + 641 1 1 1.575000 4.283766860 1.679120566 -9.189871776 0 0 1 # ao + 642 1 2 2.100000 5.101961261 9.067732250 -6.510105182 0 0 1 # st + 643 1 2 2.100000 5.138292081 3.048848378 -6.503672300 0 0 1 # st + 644 1 3 -1.050000 4.852463935 0.176965538 -8.128441523 0 0 1 # ob + 645 1 3 -1.050000 5.291802919 2.921349398 -8.125684583 0 0 1 # ob + 646 1 4 -0.950000 2.692063605 1.889886595 -8.196446632 0 0 1 # oh + 647 1 3 -1.050000 1.366795516 3.605171499 -5.891626593 0 0 1 # ob + 648 1 3 -1.050000 4.839493963 1.584366125 -5.896221744 0 0 1 # ob + 649 1 3 -1.050000 3.970872479 4.089643514 -6.134239214 0 0 1 # ob + 650 1 5 0.425000 3.783613862 1.883028080 -7.995024148 0 0 1 # ho + 651 1 1 1.575000 6.891934165 6.162031876 -9.189871776 0 0 1 # ao + 652 1 2 2.100000 2.493793956 4.584820940 -6.510105182 0 0 1 # st + 653 1 2 2.100000 2.586459538 7.531759689 -6.503672300 0 0 1 # st + 654 1 3 -1.050000 2.300631392 4.659876849 -8.128441523 0 0 1 # ob + 655 1 3 -1.050000 2.739970376 7.404260709 -8.125684583 0 0 1 # ob + 656 1 4 -0.950000 5.300230909 6.372797905 -8.196446632 0 0 1 # oh + 657 1 3 -1.050000 3.974962821 8.088082810 -5.891626593 0 0 1 # ob + 658 1 3 -1.050000 2.287661420 6.067277436 -5.896221744 0 0 1 # ob + 659 1 3 -1.050000 1.419039936 8.572554825 -6.134239214 0 0 1 # ob + 660 1 5 0.425000 6.391781167 6.365939391 -7.995024148 0 0 1 # ho + 661 1 1 1.575000 4.326445746 7.650358508 -9.189871776 0 0 1 # ao 662 1 2 2.100000 0.114373597 -0.101909699 6.510105475 0 0 0 # st 663 1 2 2.100000 0.078042778 5.916974173 6.503672592 0 0 0 # st 664 1 3 -1.050000 0.363870923 8.788857013 8.128441816 0 0 0 # ob @@ -706,7 +706,7 @@ Atoms # full 668 1 3 -1.050000 0.376840895 7.381456426 5.896222036 0 0 0 # ob 669 1 3 -1.050000 1.245462379 4.876179037 6.134239507 0 0 0 # ob 670 1 5 0.425000 1.432720996 7.082794471 7.995024441 0 0 0 # ho - 671 1 1 1.575000 -1.675599307 2.803790675 9.189872068 0 0 0 # ao + 671 1 1 1.575000 1.718278441 3.167447198 -9.189871776 0 0 1 # ao 672 1 2 2.100000 2.722540902 4.381001611 6.510105475 0 0 0 # st 673 1 2 2.100000 2.629875320 1.434062862 6.503672592 0 0 0 # st 674 1 3 -1.050000 2.915703466 4.305945702 8.128441816 0 0 0 # ob @@ -716,27 +716,27 @@ Atoms # full 678 1 3 -1.050000 2.928673438 2.898545115 5.896222036 0 0 0 # ob 679 1 3 -1.050000 3.797294922 0.393267726 6.134239507 0 0 0 # ob 680 1 5 0.425000 -1.175446309 2.599883160 7.995024441 0 0 0 # ho - 681 1 1 1.575000 6.049888960 1.315464043 9.189872068 0 0 0 # ao - 682 1 2 2.100000 -10.378038892 9.067732250 -6.523590700 1 0 1 # st - 683 1 2 2.100000 -10.341708072 3.048848378 -6.517157818 1 0 1 # st - 684 1 3 -1.050000 10.012463782 0.176965538 -8.141927041 0 0 1 # ob - 685 1 3 -1.050000 -10.188197233 2.921349398 -8.139170101 1 0 1 # ob - 686 1 4 -0.950000 7.852063452 1.889886595 -8.209932150 0 0 1 # oh - 687 1 3 -1.050000 6.526795364 3.605171499 -5.905112111 0 0 1 # ob - 688 1 3 -1.050000 -10.640506189 1.584366125 -5.909707262 1 0 1 # ob - 689 1 3 -1.050000 9.130872326 4.089643514 -6.147724732 0 0 1 # ob - 690 1 5 0.425000 8.943613710 1.883028080 -8.008509666 0 0 1 # ho - 691 1 1 1.575000 -11.981943736 5.798375353 9.189872068 1 0 0 # ao - 692 1 2 2.100000 7.653793804 4.584820940 -6.523590700 0 0 1 # st - 693 1 2 2.100000 7.746459385 7.531759689 -6.517157818 0 0 1 # st - 694 1 3 -1.050000 7.460631240 4.659876849 -8.141927041 0 0 1 # ob - 695 1 3 -1.050000 7.899970224 7.404260709 -8.139170101 0 0 1 # ob - 696 1 4 -0.950000 -10.179769243 6.372797905 -8.209932150 1 0 1 # oh - 697 1 3 -1.050000 9.134962668 8.088082810 -5.905112111 0 0 1 # ob - 698 1 3 -1.050000 7.447661268 6.067277436 -5.909707262 0 0 1 # ob - 699 1 3 -1.050000 6.579039784 8.572554825 -6.147724732 0 0 1 # ob - 700 1 5 0.425000 -9.088218986 6.365939391 -8.008509666 1 0 1 # ho - 701 1 1 1.575000 6.092567845 7.286701985 9.189872068 0 0 0 # ao + 681 1 1 1.575000 9.443766708 1.679120566 -9.189871776 0 0 1 # ao + 682 1 2 2.100000 -10.378038892 9.067732250 -6.510105182 1 0 1 # st + 683 1 2 2.100000 -10.341708072 3.048848378 -6.503672300 1 0 1 # st + 684 1 3 -1.050000 10.012463782 0.176965538 -8.128441523 0 0 1 # ob + 685 1 3 -1.050000 -10.188197233 2.921349398 -8.125684583 1 0 1 # ob + 686 1 4 -0.950000 7.852063452 1.889886595 -8.196446632 0 0 1 # oh + 687 1 3 -1.050000 6.526795364 3.605171499 -5.891626593 0 0 1 # ob + 688 1 3 -1.050000 -10.640506189 1.584366125 -5.896221744 1 0 1 # ob + 689 1 3 -1.050000 9.130872326 4.089643514 -6.134239214 0 0 1 # ob + 690 1 5 0.425000 8.943613710 1.883028080 -7.995024148 0 0 1 # ho + 691 1 1 1.575000 -8.588065988 6.162031876 -9.189871776 1 0 1 # ao + 692 1 2 2.100000 7.653793804 4.584820940 -6.510105182 0 0 1 # st + 693 1 2 2.100000 7.746459385 7.531759689 -6.503672300 0 0 1 # st + 694 1 3 -1.050000 7.460631240 4.659876849 -8.128441523 0 0 1 # ob + 695 1 3 -1.050000 7.899970224 7.404260709 -8.125684583 0 0 1 # ob + 696 1 4 -0.950000 -10.179769243 6.372797905 -8.196446632 1 0 1 # oh + 697 1 3 -1.050000 9.134962668 8.088082810 -5.891626593 0 0 1 # ob + 698 1 3 -1.050000 7.447661268 6.067277436 -5.896221744 0 0 1 # ob + 699 1 3 -1.050000 6.579039784 8.572554825 -6.134239214 0 0 1 # ob + 700 1 5 0.425000 -9.088218986 6.365939391 -7.995024148 1 0 1 # ho + 701 1 1 1.575000 9.486445593 7.650358508 -9.189871776 0 0 1 # ao 702 1 2 2.100000 5.274373445 -0.101909699 6.510105475 0 0 0 # st 703 1 2 2.100000 5.238042625 5.916974173 6.503672592 0 0 0 # st 704 1 3 -1.050000 5.523870771 8.788857013 8.128441816 0 0 0 # ob @@ -746,7 +746,7 @@ Atoms # full 708 1 3 -1.050000 5.536840742 7.381456426 5.896222036 0 0 0 # ob 709 1 3 -1.050000 6.405462227 4.876179037 6.134239507 0 0 0 # ob 710 1 5 0.425000 6.592720843 7.082794471 7.995024441 0 0 0 # ho - 711 1 1 1.575000 3.484400541 2.803790675 9.189872068 0 0 0 # ao + 711 1 1 1.575000 6.878278289 3.167447198 -9.189871776 0 0 1 # ao 712 1 2 2.100000 -12.757459251 4.381001611 6.510105475 1 0 0 # st 713 1 2 2.100000 -12.850124832 1.434062862 6.503672592 1 0 0 # st 714 1 3 -1.050000 -12.564296687 4.305945702 8.128441816 1 0 0 # ob @@ -756,27 +756,27 @@ Atoms # full 718 1 3 -1.050000 -12.551326715 2.898545115 5.896222036 1 0 0 # ob 719 1 3 -1.050000 -11.682705231 0.393267726 6.134239507 1 0 0 # ob 720 1 5 0.425000 3.984553539 2.599883160 7.995024441 0 0 0 # ho - 721 1 1 1.575000 -9.430111193 1.315464043 9.189872068 1 0 0 # ao - 722 1 2 2.100000 -5.218039044 9.067732250 -6.523590700 1 0 1 # st - 723 1 2 2.100000 -5.181708225 3.048848378 -6.517157818 1 0 1 # st - 724 1 3 -1.050000 -5.467536370 0.176965538 -8.141927041 1 0 1 # ob - 725 1 3 -1.050000 -5.028197386 2.921349398 -8.139170101 1 0 1 # ob - 726 1 4 -0.950000 -7.627936701 1.889886595 -8.209932150 1 0 1 # oh - 727 1 3 -1.050000 -8.953204789 3.605171499 -5.905112111 1 0 1 # ob - 728 1 3 -1.050000 -5.480506342 1.584366125 -5.909707262 1 0 1 # ob - 729 1 3 -1.050000 -6.349127826 4.089643514 -6.147724732 1 0 1 # ob - 730 1 5 0.425000 -6.536386443 1.883028080 -8.008509666 1 0 1 # ho - 731 1 1 1.575000 -6.821943888 5.798375353 9.189872068 1 0 0 # ao - 732 1 2 2.100000 -7.826206349 4.584820940 -6.523590700 1 0 1 # st - 733 1 2 2.100000 -7.733540767 7.531759689 -6.517157818 1 0 1 # st - 734 1 3 -1.050000 -8.019368913 4.659876849 -8.141927041 1 0 1 # ob - 735 1 3 -1.050000 -7.580029929 7.404260709 -8.139170101 1 0 1 # ob - 736 1 4 -0.950000 -5.019769396 6.372797905 -8.209932150 1 0 1 # oh - 737 1 3 -1.050000 -6.345037484 8.088082810 -5.905112111 1 0 1 # ob - 738 1 3 -1.050000 -8.032338885 6.067277436 -5.909707262 1 0 1 # ob - 739 1 3 -1.050000 -8.900960369 8.572554825 -6.147724732 1 0 1 # ob - 740 1 5 0.425000 -3.928219138 6.365939391 -8.008509666 1 0 1 # ho - 741 1 1 1.575000 -9.387432307 7.286701985 9.189872068 1 0 0 # ao + 721 1 1 1.575000 -6.036233445 1.679120566 -9.189871776 1 0 1 # ao + 722 1 2 2.100000 -5.218039044 9.067732250 -6.510105182 1 0 1 # st + 723 1 2 2.100000 -5.181708225 3.048848378 -6.503672300 1 0 1 # st + 724 1 3 -1.050000 -5.467536370 0.176965538 -8.128441523 1 0 1 # ob + 725 1 3 -1.050000 -5.028197386 2.921349398 -8.125684583 1 0 1 # ob + 726 1 4 -0.950000 -7.627936701 1.889886595 -8.196446632 1 0 1 # oh + 727 1 3 -1.050000 -8.953204789 3.605171499 -5.891626593 1 0 1 # ob + 728 1 3 -1.050000 -5.480506342 1.584366125 -5.896221744 1 0 1 # ob + 729 1 3 -1.050000 -6.349127826 4.089643514 -6.134239214 1 0 1 # ob + 730 1 5 0.425000 -6.536386443 1.883028080 -7.995024148 1 0 1 # ho + 731 1 1 1.575000 -3.428066140 6.162031876 -9.189871776 1 0 1 # ao + 732 1 2 2.100000 -7.826206349 4.584820940 -6.510105182 1 0 1 # st + 733 1 2 2.100000 -7.733540767 7.531759689 -6.503672300 1 0 1 # st + 734 1 3 -1.050000 -8.019368913 4.659876849 -8.128441523 1 0 1 # ob + 735 1 3 -1.050000 -7.580029929 7.404260709 -8.125684583 1 0 1 # ob + 736 1 4 -0.950000 -5.019769396 6.372797905 -8.196446632 1 0 1 # oh + 737 1 3 -1.050000 -6.345037484 8.088082810 -5.891626593 1 0 1 # ob + 738 1 3 -1.050000 -8.032338885 6.067277436 -5.896221744 1 0 1 # ob + 739 1 3 -1.050000 -8.900960369 8.572554825 -6.134239214 1 0 1 # ob + 740 1 5 0.425000 -3.928219138 6.365939391 -7.995024148 1 0 1 # ho + 741 1 1 1.575000 -5.993554559 7.650358508 -9.189871776 1 0 1 # ao 742 1 2 2.100000 -10.205626708 -0.101909699 6.510105475 1 0 0 # st 743 1 2 2.100000 -10.241957528 5.916974173 6.503672592 1 0 0 # st 744 1 3 -1.050000 -9.956129382 8.788857013 8.128441816 1 0 0 # ob @@ -786,7 +786,7 @@ Atoms # full 748 1 3 -1.050000 -9.943159410 7.381456426 5.896222036 1 0 0 # ob 749 1 3 -1.050000 -9.074537926 4.876179037 6.134239507 1 0 0 # ob 750 1 5 0.425000 -8.887279309 7.082794471 7.995024441 1 0 0 # ho - 751 1 1 1.575000 -11.995599612 2.803790675 9.189872068 1 0 0 # ao + 751 1 1 1.575000 -8.601721864 3.167447198 -9.189871776 1 0 1 # ao 752 1 2 2.100000 -7.597459403 4.381001611 6.510105475 1 0 0 # st 753 1 2 2.100000 -7.690124985 1.434062862 6.503672592 1 0 0 # st 754 1 3 -1.050000 -7.404296839 4.305945702 8.128441816 1 0 0 # ob @@ -796,27 +796,27 @@ Atoms # full 758 1 3 -1.050000 -7.391326867 2.898545115 5.896222036 1 0 0 # ob 759 1 3 -1.050000 -6.522705383 0.393267726 6.134239507 1 0 0 # ob 760 1 5 0.425000 -11.495446614 2.599883160 7.995024441 1 0 0 # ho - 761 1 1 1.575000 -4.270111345 1.315464043 9.189872068 1 0 0 # ao - 762 1 2 2.100000 -0.058039197 9.067732250 -6.523590700 1 0 1 # st - 763 1 2 2.100000 -0.021708377 3.048848378 -6.517157818 1 0 1 # st - 764 1 3 -1.050000 -0.307536523 0.176965538 -8.141927041 1 0 1 # ob - 765 1 3 -1.050000 0.131802461 2.921349398 -8.139170101 1 0 1 # ob - 766 1 4 -0.950000 -2.467936853 1.889886595 -8.209932150 1 0 1 # oh - 767 1 3 -1.050000 -3.793204941 3.605171499 -5.905112111 1 0 1 # ob - 768 1 3 -1.050000 -0.320506495 1.584366125 -5.909707262 1 0 1 # ob - 769 1 3 -1.050000 -1.189127979 4.089643514 -6.147724732 1 0 1 # ob - 770 1 5 0.425000 -1.376386596 1.883028080 -8.008509666 1 0 1 # ho - 771 1 1 1.575000 -1.661944041 5.798375353 9.189872068 1 0 0 # ao - 772 1 2 2.100000 -2.666206502 4.584820940 -6.523590700 1 0 1 # st - 773 1 2 2.100000 -2.573540920 7.531759689 -6.517157818 1 0 1 # st - 774 1 3 -1.050000 -2.859369065 4.659876849 -8.141927041 1 0 1 # ob - 775 1 3 -1.050000 -2.420030081 7.404260709 -8.139170101 1 0 1 # ob - 776 1 4 -0.950000 0.140230451 6.372797905 -8.209932150 1 0 1 # oh - 777 1 3 -1.050000 -1.185037637 8.088082810 -5.905112111 1 0 1 # ob - 778 1 3 -1.050000 -2.872339037 6.067277436 -5.909707262 1 0 1 # ob - 779 1 3 -1.050000 -3.740960522 8.572554825 -6.147724732 1 0 1 # ob - 780 1 5 0.425000 1.231780709 6.365939391 -8.008509666 1 0 1 # ho - 781 1 1 1.575000 -4.227432460 7.286701985 9.189872068 1 0 0 # ao + 761 1 1 1.575000 -0.876233597 1.679120566 -9.189871776 1 0 1 # ao + 762 1 2 2.100000 -0.058039197 9.067732250 -6.510105182 1 0 1 # st + 763 1 2 2.100000 -0.021708377 3.048848378 -6.503672300 1 0 1 # st + 764 1 3 -1.050000 -0.307536523 0.176965538 -8.128441523 1 0 1 # ob + 765 1 3 -1.050000 0.131802461 2.921349398 -8.125684583 1 0 1 # ob + 766 1 4 -0.950000 -2.467936853 1.889886595 -8.196446632 1 0 1 # oh + 767 1 3 -1.050000 -3.793204941 3.605171499 -5.891626593 1 0 1 # ob + 768 1 3 -1.050000 -0.320506495 1.584366125 -5.896221744 1 0 1 # ob + 769 1 3 -1.050000 -1.189127979 4.089643514 -6.134239214 1 0 1 # ob + 770 1 5 0.425000 -1.376386596 1.883028080 -7.995024148 1 0 1 # ho + 771 1 1 1.575000 1.731933707 6.162031876 -9.189871776 1 0 1 # ao + 772 1 2 2.100000 -2.666206502 4.584820940 -6.510105182 1 0 1 # st + 773 1 2 2.100000 -2.573540920 7.531759689 -6.503672300 1 0 1 # st + 774 1 3 -1.050000 -2.859369065 4.659876849 -8.128441523 1 0 1 # ob + 775 1 3 -1.050000 -2.420030081 7.404260709 -8.125684583 1 0 1 # ob + 776 1 4 -0.950000 0.140230451 6.372797905 -8.196446632 1 0 1 # oh + 777 1 3 -1.050000 -1.185037637 8.088082810 -5.891626593 1 0 1 # ob + 778 1 3 -1.050000 -2.872339037 6.067277436 -5.896221744 1 0 1 # ob + 779 1 3 -1.050000 -3.740960522 8.572554825 -6.134239214 1 0 1 # ob + 780 1 5 0.425000 1.231780709 6.365939391 -7.995024148 1 0 1 # ho + 781 1 1 1.575000 -0.833554712 7.650358508 -9.189871776 1 0 1 # ao 782 1 2 2.100000 -5.045626860 -0.101909699 6.510105475 1 0 0 # st 783 1 2 2.100000 -5.081957680 5.916974173 6.503672592 1 0 0 # st 784 1 3 -1.050000 -4.796129535 8.788857013 8.128441816 1 0 0 # ob @@ -826,7 +826,7 @@ Atoms # full 788 1 3 -1.050000 -4.783159563 7.381456426 5.896222036 1 0 0 # ob 789 1 3 -1.050000 -3.914538079 4.876179037 6.134239507 1 0 0 # ob 790 1 5 0.425000 -3.727279462 7.082794471 7.995024441 1 0 0 # ho - 791 1 1 1.575000 -6.835599765 2.803790675 9.189872068 1 0 0 # ao + 791 1 1 1.575000 -3.441722017 3.167447198 -9.189871776 1 0 1 # ao 792 1 2 2.100000 -2.437459556 4.381001611 6.510105475 1 0 0 # st 793 1 2 2.100000 -2.530125137 1.434062862 6.503672592 1 0 0 # st 794 1 3 -1.050000 -2.244296992 4.305945702 8.128441816 1 0 0 # ob @@ -836,27 +836,27 @@ Atoms # full 798 1 3 -1.050000 -2.231327020 2.898545115 5.896222036 1 0 0 # ob 799 1 3 -1.050000 -1.362705536 0.393267726 6.134239507 1 0 0 # ob 800 1 5 0.425000 -6.335446766 2.599883160 7.995024441 1 0 0 # ho - 801 1 1 1.575000 0.946223874 10.281286664 9.189872068 0 0 0 # ao - 802 1 2 2.100000 4.932957348 -17.829737203 -6.523590700 0 1 1 # st - 803 1 2 2.100000 5.194626842 12.014671000 -6.517157818 0 0 1 # st - 804 1 3 -1.050000 4.908798697 9.142788159 -8.141927041 0 0 1 # ob - 805 1 3 -1.050000 5.348137681 11.887172019 -8.139170101 0 0 1 # ob - 806 1 4 -0.950000 2.748398366 10.855709216 -8.209932150 0 0 1 # oh - 807 1 3 -1.050000 1.423130278 12.570994121 -5.905112111 0 0 1 # ob - 808 1 3 -1.050000 4.895828725 10.550188747 -5.909707262 0 0 1 # ob - 809 1 3 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-1.050000 4.031297583 17.053905432 -5.891626593 0 0 1 # ob + 818 1 3 -1.050000 2.343996182 15.033100058 -5.896221744 0 0 1 # ob + 819 1 3 -1.050000 1.475374698 17.538377446 -6.134239214 0 0 1 # ob + 820 1 5 0.425000 6.448115929 15.331762013 -7.995024148 0 0 1 # ho + 821 1 1 1.575000 4.382780508 16.616181130 -9.189871776 0 0 1 # ao 822 1 2 2.100000 0.170708359 8.863912922 6.510105475 0 0 0 # st 823 1 2 2.100000 0.134377539 14.882796794 6.503672592 0 0 0 # st 824 1 3 -1.050000 0.194867010 -18.108612440 8.128441816 0 1 0 # ob @@ -866,7 +866,7 @@ Atoms # full 828 1 3 -1.050000 0.433175657 16.347279047 5.896222036 0 0 0 # ob 829 1 3 -1.050000 1.301797141 13.842001659 6.134239507 0 0 0 # ob 830 1 5 0.425000 1.489055758 16.048617092 7.995024441 0 0 0 # ho - 831 1 1 1.575000 -1.619264545 11.769613296 9.189872068 0 0 0 # ao + 831 1 1 1.575000 1.774613203 12.133269819 -9.189871776 0 0 1 # ao 832 1 2 2.100000 2.778875664 13.346824233 6.510105475 0 0 0 # st 833 1 2 2.100000 2.686210082 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st + 844 1 3 -1.050000 10.068798544 9.142788159 -8.128441523 0 0 1 # ob + 845 1 3 -1.050000 -10.131862472 11.887172019 -8.125684583 1 0 1 # ob + 846 1 4 -0.950000 7.908398214 10.855709216 -8.196446632 0 0 1 # oh + 847 1 3 -1.050000 6.583130126 12.570994121 -5.891626593 0 0 1 # ob + 848 1 3 -1.050000 -10.584171428 10.550188747 -5.896221744 1 0 1 # ob + 849 1 3 -1.050000 9.187207088 13.055466135 -6.134239214 0 0 1 # ob + 850 1 5 0.425000 8.999948471 10.848850702 -7.995024148 0 0 1 # ho + 851 1 1 1.575000 -8.531731226 15.127854498 -9.189871776 1 0 1 # ao + 852 1 2 2.100000 7.710128565 13.550643561 -6.510105182 0 0 1 # st + 853 1 2 2.100000 7.802794147 16.497582311 -6.503672300 0 0 1 # st + 854 1 3 -1.050000 7.516966002 13.625699470 -8.128441523 0 0 1 # ob + 855 1 3 -1.050000 7.956304986 16.370083330 -8.125684583 0 0 1 # ob + 856 1 4 -0.950000 -10.123434482 15.338620527 -8.196446632 1 0 1 # oh + 857 1 3 -1.050000 9.191297430 17.053905432 -5.891626593 0 0 1 # ob + 858 1 3 -1.050000 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1 5 0.425000 -11.551781003 -6.365941050 7.995024441 1 1 0 # ho - 1241 1 1 1.575000 -4.326445735 -7.650360168 9.189872068 1 1 0 # ao - 1242 1 2 2.100000 -0.114373587 0.101908040 -6.523590700 1 1 1 # st - 1243 1 2 2.100000 -0.078042767 -5.916975832 -6.517157818 1 1 1 # st - 1244 1 3 -1.050000 -0.363870912 -8.788858673 -8.141927041 1 1 1 # ob - 1245 1 3 -1.050000 0.075468072 -6.044474812 -8.139170101 1 1 1 # ob - 1246 1 4 -0.950000 -2.524271243 -7.075937616 -8.209932150 1 1 1 # oh - 1247 1 3 -1.050000 -3.849539331 -5.360652711 -5.905112111 1 1 1 # ob - 1248 1 3 -1.050000 -0.376840884 -7.381458085 -5.909707262 1 1 1 # ob - 1249 1 3 -1.050000 -1.245462368 -4.876180697 -6.147724732 1 1 1 # ob - 1250 1 5 0.425000 -1.432720985 -7.082796130 -8.008509666 1 1 1 # ho - 1251 1 1 1.575000 -1.718278430 -3.167448857 9.189872068 1 1 0 # ao - 1252 1 2 2.100000 -2.722540891 -4.381003271 -6.523590700 1 1 1 # st - 1253 1 2 2.100000 -2.629875310 -1.434064521 -6.517157818 1 1 1 # st - 1254 1 3 -1.050000 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-5.360652711 -5.891626593 1 1 1 # ob + 1248 1 3 -1.050000 -0.376840884 -7.381458085 -5.896221744 1 1 1 # ob + 1249 1 3 -1.050000 -1.245462368 -4.876180697 -6.134239214 1 1 1 # ob + 1250 1 5 0.425000 -1.432720985 -7.082796130 -7.995024148 1 1 1 # ho + 1251 1 1 1.575000 1.675599318 -2.803792334 -9.189871776 1 1 1 # ao + 1252 1 2 2.100000 -2.722540891 -4.381003271 -6.510105182 1 1 1 # st + 1253 1 2 2.100000 -2.629875310 -1.434064521 -6.503672300 1 1 1 # st + 1254 1 3 -1.050000 -2.915703455 -4.305947362 -8.128441523 1 1 1 # ob + 1255 1 3 -1.050000 -2.476364471 -1.561563502 -8.125684583 1 1 1 # ob + 1256 1 4 -0.950000 0.083896062 -2.593026305 -8.196446632 1 1 1 # oh + 1257 1 3 -1.050000 -1.241372026 -0.877741400 -5.891626593 1 1 1 # ob + 1258 1 3 -1.050000 -2.928673427 -2.898546774 -5.896221744 1 1 1 # ob + 1259 1 3 -1.050000 -3.797294911 -0.393269386 -6.134239214 1 1 1 # ob + 1260 1 5 0.425000 1.175446320 -2.599884819 -7.995024148 1 1 1 # ho + 1261 1 1 1.575000 -0.889889102 -1.315465702 -9.189871776 1 1 1 # ao 1262 1 2 2.100000 -5.101961250 -9.067733910 6.510105475 1 1 0 # st 1263 1 2 2.100000 -5.138292070 -3.048850038 6.503672592 1 1 0 # st 1264 1 3 -1.050000 -4.852463924 -0.176967197 8.128441816 1 1 0 # ob @@ -1306,7 +1306,7 @@ Atoms # full 1268 1 3 -1.050000 -4.839493952 -1.584367785 5.896222036 1 1 0 # ob 1269 1 3 -1.050000 -3.970872468 -4.089645173 6.134239507 1 1 0 # ob 1270 1 5 0.425000 -3.783613851 -1.883029740 7.995024441 1 1 0 # ho - 1271 1 1 1.575000 -6.891934154 -6.162033536 9.189872068 1 1 0 # ao + 1271 1 1 1.575000 -3.498056406 -5.798377013 -9.189871776 1 1 1 # ao 1272 1 2 2.100000 -2.493793945 -4.584822599 6.510105475 1 1 0 # st 1273 1 2 2.100000 -2.586459527 -7.531761349 6.503672592 1 1 0 # st 1274 1 3 -1.050000 -2.300631381 -4.659878508 8.128441816 1 1 0 # ob diff --git a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 index 4ee3c34e08..c37bbbfb6e 100644 --- a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 +++ b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 @@ -1,18 +1,18 @@ -LAMMPS data file via write_data, version 5 Oct 2016, timestep = 97 +LAMMPS data file via write_data, version 29 Aug 2024, timestep = 94, units = real 1280 atoms 5 atom types 128 bonds 1 bond types --1.0320000000000000e+01 1.0320000000000000e+01 xlo xhi --1.7931646038000000e+01 1.7931646038000000e+01 ylo yhi --9.1966146809999998e+00 9.1966146809999998e+00 zlo zhi -2.2533867499999999e-01 -3.3938777480000000e+00 -3.6365652300000001e-01 xy xz yz +-10.32 10.32 xlo xhi +-17.931646038 17.931646038 ylo yhi +-9.189871922 9.189871922 zlo zhi +0.225338675 -3.393877748 -0.363656523 xy xz yz Masses -1 26.9815 +1 26.98154 2 28.0855 3 15.9994 4 15.9994 @@ -32,2697 +32,2697 @@ Bond Coeffs # harmonic Atoms # full -1 1 1 1.5750000000000000e+00 2.5999859887541152e+00 1.4895295600930361e+00 -3.2684095454396100e-03 0 0 0 -2 1 2 2.1000000000000001e+00 3.3890158510276365e+00 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-126 1 1256 1260 -127 1 1266 1270 -128 1 1276 1280 +1 1 386 390 +2 1 426 430 +3 1 436 440 +4 1 476 480 +5 1 1016 1020 +6 1 1046 1050 +7 1 1056 1060 +8 1 1086 1090 +9 1 346 350 +10 1 356 360 +11 1 396 400 +12 1 466 470 +13 1 966 970 +14 1 976 980 +15 1 1006 1010 +16 1 1096 1100 +17 1 546 550 +18 1 586 590 +19 1 596 600 +20 1 636 640 +21 1 1176 1180 +22 1 1206 1210 +23 1 1216 1220 +24 1 1246 1250 +25 1 506 510 +26 1 516 520 +27 1 556 560 +28 1 626 630 +29 1 1126 1130 +30 1 1136 1140 +31 1 1166 1170 +32 1 1256 1260 +33 1 66 70 +34 1 106 110 +35 1 116 120 +36 1 156 160 +37 1 696 700 +38 1 726 730 +39 1 736 740 +40 1 766 770 +41 1 26 30 +42 1 36 40 +43 1 76 80 +44 1 146 150 +45 1 646 650 +46 1 656 660 +47 1 686 690 +48 1 776 780 +49 1 226 230 +50 1 266 270 +51 1 276 280 +52 1 316 320 +53 1 856 860 +54 1 886 890 +55 1 896 900 +56 1 926 930 +57 1 186 190 +58 1 196 200 +59 1 236 240 +60 1 306 310 +61 1 806 810 +62 1 816 820 +63 1 846 850 +64 1 936 940 +65 1 376 380 +66 1 406 410 +67 1 416 420 +68 1 446 450 +69 1 456 460 +70 1 1026 1030 +71 1 1066 1070 +72 1 1076 1080 +73 1 1106 1110 +74 1 1116 1120 +75 1 326 330 +76 1 336 340 +77 1 366 370 +78 1 986 990 +79 1 996 1000 +80 1 1036 1040 +81 1 536 540 +82 1 566 570 +83 1 576 580 +84 1 606 610 +85 1 616 620 +86 1 1186 1190 +87 1 1226 1230 +88 1 1236 1240 +89 1 1266 1270 +90 1 1276 1280 +91 1 486 490 +92 1 496 500 +93 1 526 530 +94 1 1146 1150 +95 1 1156 1160 +96 1 1196 1200 +97 1 56 60 +98 1 86 90 +99 1 96 100 +100 1 126 130 +101 1 706 710 +102 1 746 750 +103 1 756 760 +104 1 786 790 +105 1 796 800 +106 1 6 10 +107 1 16 20 +108 1 46 50 +109 1 136 140 +110 1 666 670 +111 1 676 680 +112 1 716 720 +113 1 216 220 +114 1 246 250 +115 1 256 260 +116 1 286 290 +117 1 866 870 +118 1 906 910 +119 1 916 920 +120 1 946 950 +121 1 956 960 +122 1 166 170 +123 1 176 180 +124 1 206 210 +125 1 296 300 +126 1 826 830 +127 1 836 840 +128 1 876 880 diff --git a/tools/msi2lmp/test/reference/ethane-oplsaa.data2 b/tools/msi2lmp/test/reference/ethane-oplsaa.data2 index 7932115e6e..cf058a4ca9 100644 --- a/tools/msi2lmp/test/reference/ethane-oplsaa.data2 +++ b/tools/msi2lmp/test/reference/ethane-oplsaa.data2 @@ -1,4 +1,4 @@ -LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 60 +LAMMPS data file via write_data, version 29 Aug 2024, timestep = 64, units = real 8 atoms 2 atom types @@ -9,13 +9,13 @@ LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 60 9 dihedrals 1 dihedral types --5.0000000000000000e+00 5.0000000000000000e+00 xlo xhi --5.0000000000000000e+00 5.0000000000000000e+00 ylo yhi --5.0000000000000000e+00 5.0000000000000000e+00 zlo zhi +-5 5 xlo xhi +-5 5 ylo yhi +-5 5 zlo zhi Masses -1 12.0112 +1 12.01115 2 1.00797 Pair Coeffs # lj/cut/coul/cut @@ -39,25 +39,25 @@ Dihedral Coeffs # opls Atoms # full -1 1 1 -1.7999999999999999e-01 4.4520961794662339e+00 -4.8331316055118139e+00 4.9921953697666774e+00 0 1 -1 -2 1 1 -1.7999999999999999e-01 -4.0208267456132498e+00 -4.9408970766661060e+00 -4.9962668603193716e+00 1 1 0 -3 1 2 5.9999999999999998e-02 4.1241637410618237e+00 -3.9187715229527775e+00 4.4953501727331462e+00 0 1 -1 -4 1 2 5.9999999999999998e-02 3.9927847754165149e+00 4.3246628372301563e+00 4.4708516600772406e+00 0 0 -1 -5 1 2 5.9999999999999998e-02 4.0591846610420355e+00 -4.8176278098672096e+00 -3.9904372631272924e+00 0 1 0 -6 1 2 5.9999999999999998e-02 -3.5762405194770461e+00 -4.0716394256255244e+00 -4.5137080084717223e+00 1 1 0 -7 1 2 5.9999999999999998e-02 -3.6936651570105905e+00 4.1740778258698201e+00 -4.4511582014826949e+00 1 0 0 -8 1 2 5.9999999999999998e-02 -3.6211369348857190e+00 4.9967667775234554e+00 3.9920131308240276e+00 1 0 -1 +1 1 1 -0.18 4.450690671089314 -4.83133647736812 4.992428212375868 0 1 -1 +2 1 1 -0.18 -4.022291647324266 -4.942324611094984 -4.995836359730008 1 1 0 +3 1 2 0.06 4.1294147504666165 -3.9160894986014068 4.495489435092607 0 1 -1 +4 1 2 0.06 3.9961668185396193 4.3269540139496785 4.470098784261843 0 0 -1 +5 1 2 0.06 4.059021520856406 -4.816007407764785 -3.990885907539094 0 1 0 +6 1 2 0.06 -3.5752328984263166 -4.071671221696795 -4.5159098704661425 1 1 0 +7 1 2 0.06 -3.6980390300174055 4.172581688097945 -4.448408184535642 1 0 0 +8 1 2 0.06 -3.6233701851839633 4.991333514478468 3.9918638905405723 1 0 -1 Velocities -1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1 0 0 0 +2 0 0 0 +3 0 0 0 +4 0 0 0 +5 0 0 0 +6 0 0 0 +7 0 0 0 +8 0 0 0 Bonds diff --git a/tools/msi2lmp/test/runtests.sh b/tools/msi2lmp/test/runtests.sh index b81c8637cd..2cfbcb9f72 100755 --- a/tools/msi2lmp/test/runtests.sh +++ b/tools/msi2lmp/test/runtests.sh @@ -2,8 +2,8 @@ MSI2LMP_LIBRARY=../frc_files VALGRIND='valgrind -v --track-origins=yes --show-reachable=yes --leak-check=full' -MSI2LMP=../src/msi2lmp.exe -LAMMPS=../../../src/lmp_serial +MSI2LMP=../../../build-test/msi2lmp +LAMMPS=../../../build-test/lmp CHECKDATA=./data-compare.pl if [ ! -x $MSI2LMP ]