<html> <head> <meta http-equiv='Content-Type' content='text/html; charset=UTF-8'> </head> <body> <div style = 'font-family:微软雅黑,Verdana,"Microsoft Yahei",SimSun,sans-serif;font-size:14px; line-height:1.6;'> <div style="font-family: 微软雅黑; font-size: 14px; line-height: 1.6;"> <style> font{ line-height: 1.6; } ul,ol{ padding-left: 20px; list-style-position: inside; } </style> <div style="font-family:微软雅黑,Verdana,"Microsoft Yahei",SimSun,sans-serif;font-size:14px; line-height:1.6;"> <div></div><div> <div> <span style="color: rgb(49, 53, 59); font-family: Verdana, 'Microsoft Yahei', SimSun, sans-serif; line-height: 22.4px;">Dear </span><span style="color: rgb(49, 53, 59); font-family: Verdana, 'Microsoft Yahei', SimSun, sans-serif; line-height: 22.4px;">users and developers</span><span style="color: rgb(49, 53, 59); font-family: Verdana, 'Microsoft Yahei', SimSun, sans-serif; line-height: 22.4px;">,</span><div style="color: rgb(49, 53, 59); font-family: Verdana, 'Microsoft Yahei', SimSun, sans-serif; line-height: 22.4px; word-break: break-word !important;"> </div><div style="color: rgb(49, 53, 59); font-family: Verdana, 'Microsoft Yahei', SimSun, sans-serif; line-height: 22.4px; word-break: break-word !important;">I want to do a metadynamic simulation of CO2 adsorption on a C2N graphene, but I found that there is still no output trajectory file after running for nearly twenty hours. I chose the distance from an O atom(in red color) and C atom(in gray color) in the CO2 molecule to the Fe atom(in green color) on the substrate as the CV. I think this setting should be reasonable. I wrote the following input file with reference to the ppt on the official course, but I don't know if it is accurate. In addition, I don't quite understand the meaning of the parameters in scale, lambda, mass and WALL in the metavar module. I hope I can get an explanation if possible. Below is my <span style="color: rgb(49, 53, 59); font-family: Verdana, 'Microsoft Yahei', SimSun, sans-serif; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: 22.4px; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 1; word-spacing: 0px; -webkit-text-stroke-width: 0px; display: inline !important; float: none;">input file,the </span>initial structure, and the final state I want to have.</div><div style="color: rgb(49, 53, 59); font-family: Verdana, 'Microsoft Yahei', SimSun, sans-serif; line-height: 22.4px; word-break: break-word !important;"></div><div style="color: rgb(49, 53, 59); font-family: Verdana, 'Microsoft Yahei', SimSun, sans-serif; line-height: 22.4px; word-break: break-word !important;"><span style="line-height: 22.4px;"><span style="color: rgb(49, 53, 59); font-family: Verdana, 'Microsoft Yahei', SimSun, sans-serif; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: 22.4px; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 1; word-spacing: 0px; -webkit-text-stroke-width: 0px; display: inline !important; float: none;">Appreciate</span> a lot for your help!</span><br></div><div style="color: rgb(49, 53, 59); font-family: Verdana, 'Microsoft Yahei', SimSun, sans-serif; line-height: 22.4px; word-break: break-word !important;"><span style="line-height: 22.4px;"><br></span></div><div style="color: rgb(49, 53, 59); font-family: Verdana, 'Microsoft Yahei', SimSun, sans-serif; line-height: 22.4px; word-break: break-word !important;"><span style="line-height: 22.4px;">Sincerely,</span><br></div><div style="color: rgb(49, 53, 59); font-family: Verdana, 'Microsoft Yahei', SimSun, sans-serif; line-height: 22.4px; word-break: break-word !important;">Yibo Wang</div><span> </span> </div> <div> <span> <br> </span> </div> <div id="ntes-pcmac-signature" style="font-family:'微软雅黑'" data-spelling-ignore="true"> <div style="font-size:14px; padding: 0; margin:0;line-height:14px;"> <div style="padding-bottom:6px;margin-bottom:10px;display:inline-block;"> <a href="https://maas.mail.163.com/dashi-web-extend/html/proSignature.html?ftlId=1&name=yibowang333&uid=yibowang333%40gmail.com&iconUrl=https%3A%2F%2Fmail-online.nosdn.127.net%2Fqiyelogo%2FdefaultAvatar.png&items=%5B%22yibowang333%40gmail.com%22%5D" style="display:block;background:#fff; max-width: 400px; _width: 400px;padding:15px 0 10px 0;text-decoration: none; outline:none;-webkit-tap-highlight-color:transparent;-webkit-text-size-adjust:none !important;text-size-adjust:none !important;"><table cellpadding="0" style="width: 100%; max-width: 100%; table-layout: fixed; border-collapse: collapse;color: #9b9ea1;font-size: 14px;line-height:1.3;-webkit-text-size-adjust:none !important;text-size-adjust:none !important;"><tbody style="font-family: 'PingFang SC', 'Hiragino Sans GB','WenQuanYi Micro Hei', 'Microsoft Yahei', '微软雅黑', verdana !important; word-wrap:break-word; word-break:break-all;-webkit-text-size-adjust:none !important;text-size-adjust:none !important;"><tr class="firstRow"><td width="38" style="padding:0; box-sizing: border-box; width: 38px;"><img width="38" height="38" style="vertical-align:middle; width: 38px; height: 38px; border-radius:50%;" src="https://mail-online.nosdn.127.net/qiyelogo/defaultAvatar.png"></td><td style="padding: 0 0 0 10px; color: #31353b;"><div style="font-size: 16px;font-weight:bold; width:100%; white-space: nowrap; overflow:hidden;text-overflow: ellipsis;">yibowang333</div></td></tr><tr width="100%" style="font-size: 14px !important; width: 100%;"><td colspan="2" style="padding:10px 0 0 0; font-size:14px !important; width: 100%;"><div style="width: 100%;font-size: 14px !important;word-wrap:break-word;word-break:break-all;">yibowang333@gmail.com</div></td></tr></tbody></table></a> </div> </div> </div> </div> </div></div>  </div> </body> </html> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/3F1B0F53-E179-4DB3-BEBE-11DECF1B6FE2%40gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/3F1B0F53-E179-4DB3-BEBE-11DECF1B6FE2%40gmail.com</a>.<br />