{"action":"created","issue":{"url":"https://api.github.com/repos/radical-cybertools/radical.repex/issues/81","repository_url":"https://api.github.com/repos/radical-cybertools/radical.repex","labels_url":"https://api.github.com/repos/radical-cybertools/radical.repex/issues/81/labels{/name}","comments_url":"https://api.github.com/repos/radical-cybertools/radical.repex/issues/81/comments","events_url":"https://api.github.com/repos/radical-cybertools/radical.repex/issues/81/events","html_url":"https://github.com/radical-cybertools/radical.repex/issues/81","id":154315276,"number":81,"title":"exchange issues","user":{"login":"haoyuanchen","id":7672745,"avatar_url":"https://avatars.githubusercontent.com/u/7672745?v=3","gravatar_id":"","url":"https://api.github.com/users/haoyuanchen","html_url":"https://github.com/haoyuanchen","followers_url":"https://api.github.com/users/haoyuanchen/followers","following_url":"https://api.github.com/users/haoyuanchen/following{/other_user}","gists_url":"https://api.github.com/users/haoyuanchen/gists{/gist_id}","starred_url":"https://api.github.com/users/haoyuanchen/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/haoyuanchen/subscriptions","organizations_url":"https://api.github.com/users/haoyuanchen/orgs","repos_url":"https://api.github.com/users/haoyuanchen/repos","events_url":"https://api.github.com/users/haoyuanchen/events{/privacy}","received_events_url":"https://api.github.com/users/haoyuanchen/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":5,"created_at":"2016-05-11T18:50:24Z","updated_at":"2016-05-11T19:09:04Z","closed_at":null,"body":"In a 2x8x8 TUU run of alanine dipeptide with 6.56 force constant, in all the exchange steps in U dimension, there were exactly 16 accepted exchanges. Even if I repeat the exchange calculation by executing the script, I get exact the same result. In principle there should be some randomness. It also seems that within each group, only the first replica got exchanged. In one of the groups, there were actually 2 exchanges accepted according to the printout but in the pairs_for_exchange file, only 1 of the 2 were there.\r\n\r\nThe following table is from the first exchange step in U dimension and is organized as:\r\nreplica_id replica_d1_param replica_d2_param replica_d3_param\r\n[accepted exchange pairs]\r\n\r\n0 45.0 300.0 45.0\r\n16 90.0 300.0 45.0\r\n32 135.0 300.0 45.0\r\n48 180.0 300.0 45.0\r\n64 225.0 300.0 45.0\r\n80 270.0 300.0 45.0\r\n96 315.0 300.0 45.0\r\n112 360.0 300.0 45.0\r\n[96, 0]\r\n1 45.0 300.0 90.0\r\n17 90.0 300.0 90.0\r\n33 135.0 300.0 90.0\r\n49 180.0 300.0 90.0\r\n65 225.0 300.0 90.0\r\n81 270.0 300.0 90.0\r\n97 315.0 300.0 90.0\r\n113 360.0 300.0 90.0\r\n[113, 1]\r\n2 45.0 300.0 135.0\r\n18 90.0 300.0 135.0\r\n34 135.0 300.0 135.0\r\n50 180.0 300.0 135.0\r\n66 225.0 300.0 135.0\r\n82 270.0 300.0 135.0\r\n98 315.0 300.0 135.0\r\n114 360.0 300.0 135.0\r\n[114, 2]\r\n3 45.0 300.0 180.0\r\n19 90.0 300.0 180.0\r\n35 135.0 300.0 180.0\r\n51 180.0 300.0 180.0\r\n67 225.0 300.0 180.0\r\n83 270.0 300.0 180.0\r\n99 315.0 300.0 180.0\r\n115 360.0 300.0 180.0\r\n[115, 3]\r\n4 45.0 300.0 225.0\r\n20 90.0 300.0 225.0\r\n36 135.0 300.0 225.0\r\n52 180.0 300.0 225.0\r\n68 225.0 300.0 225.0\r\n84 270.0 300.0 225.0\r\n100 315.0 300.0 225.0\r\n116 360.0 300.0 225.0\r\n[100, 4]\r\n5 45.0 300.0 270.0\r\n21 90.0 300.0 270.0\r\n37 135.0 300.0 270.0\r\n53 180.0 300.0 270.0\r\n69 225.0 300.0 270.0\r\n85 270.0 300.0 270.0\r\n101 315.0 300.0 270.0\r\n117 360.0 300.0 270.0\r\n[101, 5, 37, 53]\r\n6 45.0 300.0 315.0\r\n22 90.0 300.0 315.0\r\n38 135.0 300.0 315.0\r\n54 180.0 300.0 315.0\r\n70 225.0 300.0 315.0\r\n86 270.0 300.0 315.0\r\n102 315.0 300.0 315.0\r\n118 360.0 300.0 315.0\r\n[118, 6]\r\n7 45.0 300.0 360.0\r\n23 90.0 300.0 360.0\r\n39 135.0 300.0 360.0\r\n55 180.0 300.0 360.0\r\n71 225.0 300.0 360.0\r\n87 270.0 300.0 360.0\r\n103 315.0 300.0 360.0\r\n119 360.0 300.0 360.0\r\n[103, 7]\r\n8 45.0 301.0 45.0\r\n24 90.0 301.0 45.0\r\n40 135.0 301.0 45.0\r\n56 180.0 301.0 45.0\r\n72 225.0 301.0 45.0\r\n88 270.0 301.0 45.0\r\n104 315.0 301.0 45.0\r\n120 360.0 301.0 45.0\r\n[104, 8]\r\n9 45.0 301.0 90.0\r\n25 90.0 301.0 90.0\r\n41 135.0 301.0 90.0\r\n57 180.0 301.0 90.0\r\n73 225.0 301.0 90.0\r\n89 270.0 301.0 90.0\r\n105 315.0 301.0 90.0\r\n121 360.0 301.0 90.0\r\n[121, 9]\r\n10 45.0 301.0 135.0\r\n26 90.0 301.0 135.0\r\n42 135.0 301.0 135.0\r\n58 180.0 301.0 135.0\r\n74 225.0 301.0 135.0\r\n90 270.0 301.0 135.0\r\n106 315.0 301.0 135.0\r\n122 360.0 301.0 135.0\r\n[122, 10]\r\n11 45.0 301.0 180.0\r\n27 90.0 301.0 180.0\r\n43 135.0 301.0 180.0\r\n59 180.0 301.0 180.0\r\n75 225.0 301.0 180.0\r\n91 270.0 301.0 180.0\r\n107 315.0 301.0 180.0\r\n123 360.0 301.0 180.0\r\n[123, 11]\r\n12 45.0 301.0 225.0\r\n28 90.0 301.0 225.0\r\n44 135.0 301.0 225.0\r\n60 180.0 301.0 225.0\r\n76 225.0 301.0 225.0\r\n92 270.0 301.0 225.0\r\n108 315.0 301.0 225.0\r\n124 360.0 301.0 225.0\r\n[108, 12]\r\n13 45.0 301.0 270.0\r\n29 90.0 301.0 270.0\r\n45 135.0 301.0 270.0\r\n61 180.0 301.0 270.0\r\n77 225.0 301.0 270.0\r\n93 270.0 301.0 270.0\r\n109 315.0 301.0 270.0\r\n125 360.0 301.0 270.0\r\n[125, 13]\r\n14 45.0 301.0 315.0\r\n30 90.0 301.0 315.0\r\n46 135.0 301.0 315.0\r\n62 180.0 301.0 315.0\r\n78 225.0 301.0 315.0\r\n94 270.0 301.0 315.0\r\n110 315.0 301.0 315.0\r\n126 360.0 301.0 315.0\r\n[126, 14]\r\n15 45.0 301.0 360.0\r\n31 90.0 301.0 360.0\r\n47 135.0 301.0 360.0\r\n63 180.0 301.0 360.0\r\n79 225.0 301.0 360.0\r\n95 270.0 301.0 360.0\r\n111 315.0 301.0 360.0\r\n127 360.0 301.0 360.0\r\n[111, 15]\r\n"},"comment":{"url":"https://api.github.com/repos/radical-cybertools/radical.repex/issues/comments/218559132","html_url":"https://github.com/radical-cybertools/radical.repex/issues/81#issuecomment-218559132","issue_url":"https://api.github.com/repos/radical-cybertools/radical.repex/issues/81","id":218559132,"user":{"login":"haoyuanchen","id":7672745,"avatar_url":"https://avatars.githubusercontent.com/u/7672745?v=3","gravatar_id":"","url":"https://api.github.com/users/haoyuanchen","html_url":"https://github.com/haoyuanchen","followers_url":"https://api.github.com/users/haoyuanchen/followers","following_url":"https://api.github.com/users/haoyuanchen/following{/other_user}","gists_url":"https://api.github.com/users/haoyuanchen/gists{/gist_id}","starred_url":"https://api.github.com/users/haoyuanchen/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/haoyuanchen/subscriptions","organizations_url":"https://api.github.com/users/haoyuanchen/orgs","repos_url":"https://api.github.com/users/haoyuanchen/repos","events_url":"https://api.github.com/users/haoyuanchen/events{/privacy}","received_events_url":"https://api.github.com/users/haoyuanchen/received_events","type":"User","site_admin":false},"created_at":"2016-05-11T19:09:04Z","updated_at":"2016-05-11T19:09:04Z","body":"> So this was a print out you have inserted correct?\r\n\r\nYes."}}