Q-Chem 6.2 を Linux 環境にインストール

Q-Chem は、量子化学計算を実行するためのソフトウェア(有償)です。このノートでは、Linux 環境に Q-Chem の最新版(Version 6.2)をインストールする手順をまとめます。

はじめに、インストーラーをダウンロードします。

wget -N https://downloads.q-chem.com/qcinstall.sh

ダウンロードしたインストーラーに実行権限を付与します。

chmod +x qcinstall.sh

qcinstall.shスクリプトを実行すると、Q-Chem のインストールが開始されます。

./qcinstall.sh
 Internet access is required to download the distribution.

 Please specify the path of the new Q-Chem installation directory,
 or type 'x' to exit 
/home/yamnor/app/qchem-6.2
Q-Chem will be installed in /home/yamnor/app/qchem-6.2


 You are installing Q-Chem 6.2.2
 Available packages for LINUX_Ix86_64:
  1 -- Linux 64-bit shared-memory version
  2 -- Linux 64-bit version with NVIDIA GPU support (installs BrianQC 1.5)

 Please choose package to install or press 'x' to exit [1-2]
1
The installer will now download required components
   downloading and installing LINUX_Ix86_64 version 6220   36s
   downloading and installing driver_linux version 6220   14s
   downloading and installing qcaux version 6220   6s
   downloading and installing qcsample version 6220   5s
   downloading and installing qcbin version 6220   6s 
   downloading and installing qcdoc version 6220   4s

 Installation of Q-Chem components has successfully completed.

 ******************************************************************
 *                                                                *
 *                  Q-Chem Runtime Environment                    *
 *                                                                *
 ******************************************************************

 $QCSCRATCH: 
 A scratch directory, specified by the $QCSCRATCH variable, is 
 required for storing temporary files and for restarting jobs.
 In a cluster environment the scratch directory must be a 
 shared directory available to all of the nodes.

 Please specify the full path for a scratch directory
/home/yamnor/scr
Default Upper Memory Limit:
 The MEM_TOTAL keyword in Q-Chem input files specifies the 
 maximum amount of memory used by each Q-Chem process. 
 Here you can set a default value for MEM_TOTAL, which
 will be saved in $QC/config/preference file. You can edit
 this file later or specify MEM_TOTAL in input files.

 Please specify a default value for MEM_TOTAL in megabytes [8000]
8000
 ******************************************************************
 *                                                                *
 *                    Q-Chem Runtime Environment                  *
 *                                                                *
 ******************************************************************

                                                    
  The Q-Chem system configuration preference file is: 
  /home/yamnor/app/qchem-6.2/config/preferences
 
  The environment variables file is: 
  /home/yamnor/app/qchem-6.2/config/shellvar.txt
 
 ******************************************************************
 ******************************************************************
 *                                                                *
 *                     Q-Chem License Agreement                   *
 *                                                                *
 ******************************************************************


 Please review Q-Chem's licensing agreement before registration. 
 The Q-Chem license agreement can be found on our website: 
     https://www.q-chem.com/purchase/license/

  Do you accept the terms of the licensing agreement? <y/n>...<y>
y
 ******************************************************************
 *                                                                *
 *                    Q-Chem License Registration                 *
 *                                                                *
 ******************************************************************


 Registration is required to use Q-Chem. Please provide a valid
 e-mail address in order to receive a Q-Chem license file.

  - If you are a current Q-Chem user, please provide the order code 
    below. It can be found in the e-mail you received from Q-Chem.

  - If you are a new Q-Chem user without an order code, please enter 0
    below and provide the registration information subsequently.

  Please enter your order code: 
****(購入後に通知されたコード)
[IMPORTANT: a valid Email is REQUIRED to receive license]
  Please enter your email address CORRECTLY: 
****(メールアドレス)
User Registration Information:
  -----------------------------
  Order Code: ****
  Email:      ****

  Is the above information correct?<y/n>...<y>
y
 ******************************************************************
 *                                                                *
 *                    Q-Chem Licensing Options                    *
 *                                                                *
 ******************************************************************

 Q-Chem has two options for licensing: 

 1-- Node-locked licensing where licenses are issued 
     for specific machines. This is appropriate for 
     single computers and most small clusters. 

 2-- FlexNet based remote licensing. This option 
     requires a central licensing server and is 
     appropriate for larger clusters and multi- 
     user environments. 

 Please specify the licensing scheme from above. (<1>/2) 
1
 The installer is now submitting license data to the Q-Chem server

  Message from Q-Chem Server:               
  
  The following license data has been received.
  A copy of this message has been sent to 
   ****
  
  #sta_regi 
        Order Code:   ****   
        User Name:       
        Department:         
        Group Leader: 
        Institute:        
        Email:        ****
  #end_regi 
  QCPLATFORM  LINUX_Ix86_64
  QCMPI       SEQ
  QCVERSION   6.2.2
  QCOLDVER    
  QCLICOPT    nodelocked
  #sta_sid  
      ubuntu 16Cores
  #end_sid     
  This is not your license, you will receive the license  
  in another email shortly.                               

  --------------------------------------------------

     Summary of License Data Gathering

  The licenses data has been submitted to Q-Chem 
  office. You should receive a confirmation email
  and subsequently the license file at the email
  address ****

  If you do not receive the confirmation email 
  within an hour please email the file
  /home/yamnor/app/qchem-6.2/license.data
  to license@q-chem.com to request your license.

  --------------------------------------------------
 ******************************************************************
 *                                                                *
 *                    Q-Chem Installation Summary                 *
 *                                                                *
 ******************************************************************

  Q-Chem installation/update has been completed.                  

  To run Q-Chem calculations simply source the setup script below.

  For tcsh or csh:                                                
  source /home/yamnor/app/qchem-6.2/qcenv.csh                          

  For bash:                                                       
  . /home/yamnor/app/qchem-6.2/qcenv.sh                                

  You can put the above lines in your shell startup script        
  ~/.cshrc for tcsh/csh or ~/.bashrc for bash.                    

  To get the latest Q-Chem updates please run                     

  /home/yamnor/app/qchem-6.2/qcupdate.sh                               

  To regenerate license data please run                           

  /home/yamnor/app/qchem-6.2/qcinstall.sh --update-lic                 

  ****************************************************************

ログインシェルの設定ファイル(bash の場合は~/.bashrc)に、下記の一文を追記します。

. /home/yamnor/app/qchem-6.2/qcenv.sh                                

上記まで作業した後、通常 1〜2 日以内に、Q-Chem Support からライセンスファイルが添付された電子メールが届くはずです。

Dear Norifumi,

Thank you for your recent license request. Please find the attached license file ‘qchem.license.dat’. Download the file and place it in the $QCAUX/license directory on the corresponding machine. The $QCAUX/license directory on each machine should contain one file, ‘qchem.license.dat’, which has read-only permission for all intended users of the Q-Chem code.

If you have any problems or questions, please email us at support@q-chem.com .

Thanks,
Q-Chem Support

添付されたライセンスファイルを、Q-Chem をインストールした場所にあるqcaux$QCAUX)内のlicenseというディレクトリに、qchem.license.datという名前で保存します。

以上で、Q-Chem のインストールは完了です。

試しに、水分子の量子化学計算(構造最適化)を実行してみましょう。下記をwater.inpというファイルに保存します。

$molecule
0 1
O 
H 1 B1
H 1 B2 2 A1

B1 1.050000000
B2 1.050000000
A1 109.4712206
$end

$rem
JOBTYPE OPT
METHOD HF
BASIS 6-31G*
$end

下記のコマンドで Q-Chem を実行します。

qchem -nt 2 water.inp water.out

アウトプットファイル(water.out)の最後に下記のメッセージがあれば、無事に計算が実行されたはずです。

*************************************************************
*                                                           *
*  Thank you very much for using Q-Chem.  Have a nice day.  *
*                                                           *
*************************************************************
Q-Chem
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