Task 38623339

Name CDK2_A10_A01_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-3-6-RND3717_0
Workunit 31573966
Created 21 Apr 2026, 10:41:59 UTC
Sent 21 Apr 2026, 10:42:01 UTC
Report deadline 26 Apr 2026, 10:42:01 UTC
Received 21 Apr 2026, 16:20:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605313
Run time 5 hours 30 min 16 sec
CPU time 5 hours 20 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,251.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 798.07 MB
Peak swap size 9.91 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:55:05 (34668): wrapper (7.9.26016): starting
05:55:05 (34668): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A01_0.pdb
QB_A10_A01_0.xml
QB_A10_A01.inpcrd
QB_A10_A01_input.yaml
QB_A10_A01.pdb
QB_A10_A01.prmtop
QB_A10_A01_sys.xml
run.bat
run.sh
05:55:07 (34668): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:55:07 (34668): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
11:24:31 (34668): C:/Windows/system32/cmd.exe exited; CPU time 19231.140625
11:24:31 (34668): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 359719505 bytes.
Dumping objects ->
{3835219} normal block at 0x000001D01822A5F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001D01822A970, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001D018229FD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001D01822A120, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001D01822A4A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000001D01A0894C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835131} normal block at 0x000001D0181FAAA0, 8 bytes long.
 Data: <  z &#208;   > 00 00 7A 18 D0 01 00 00 
{3833973} normal block at 0x000001D0181FA4B0, 8 bytes long.
 Data: <&#160;&#224;  &#208;   > A0 E0 1E 18 D0 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001D0181F1710, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001D0181F2CD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001D0182068C0, 16 bytes long.
 Data: < z  &#208;           > 18 7A 20 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001D018206B90, 16 bytes long.
 Data: <&#240;y  &#208;           > F0 79 20 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D0182004F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001D018206F00, 16 bytes long.
 Data: <&#200;y  &#208;           > C8 79 20 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D018206EB0, 16 bytes long.
 Data: <&#160;y  &#208;           > A0 79 20 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D0182069B0, 16 bytes long.
 Data: <xy  &#208;           > 78 79 20 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D018206780, 16 bytes long.
 Data: <Py  &#208;           > 50 79 20 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D018202B30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001D018206B40, 16 bytes long.
 Data: <&#184;   &#208;           > B8 07 1F 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D018200F70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001D018206730, 16 bytes long.
 Data: <    &#208;           > 90 07 1F 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D018207450, 16 bytes long.
 Data: <h   &#208;           > 68 07 1F 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D018206870, 16 bytes long.
 Data: <@   &#208;           > 40 07 1F 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D0182073B0, 16 bytes long.
 Data: <    &#208;           > 18 07 1F 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D018206AF0, 16 bytes long.
 Data: <&#240;   &#208;           > F0 06 1F 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D018207090, 16 bytes long.
 Data: <&#200;   &#208;           > C8 06 1F 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D018200970, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001D018206FA0, 16 bytes long.
 Data: <&#160;   &#208;           > A0 06 1F 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D0181F06A0, 320 bytes long.
 Data: <&#160;o  &#208;   p	  &#208;   > A0 6F 20 18 D0 01 00 00 70 09 20 18 D0 01 00 00 
{282} normal block at 0x000001D018207310, 16 bytes long.
 Data: <0y  &#208;           > 30 79 20 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D018206AA0, 16 bytes long.
 Data: < y  &#208;           > 08 79 20 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D0182008B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001D018207400, 16 bytes long.
 Data: <&#224;x  &#208;           > E0 78 20 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D018200A90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001D018207220, 16 bytes long.
 Data: <(x  &#208;           > 28 78 20 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D018206BE0, 16 bytes long.
 Data: < x  &#208;           > 00 78 20 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D018206910, 16 bytes long.
 Data: <&#216;w  &#208;           > D8 77 20 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D018206DC0, 16 bytes long.
 Data: <&#176;w  &#208;           > B0 77 20 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D018206A50, 16 bytes long.
 Data: < w  &#208;           > 88 77 20 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D018206A00, 16 bytes long.
 Data: <`w  &#208;           > 60 77 20 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D0182067D0, 16 bytes long.
 Data: <`-  &#208;           > 60 2D 20 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D018202D60, 40 bytes long.
 Data: <&#208;g  &#208;   &#192;&#148;  &#208;   > D0 67 20 18 D0 01 00 00 C0 94 08 1A D0 01 00 00 
{268} normal block at 0x000001D0182074F0, 16 bytes long.
 Data: <@w  &#208;           > 40 77 20 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D0182071D0, 16 bytes long.
 Data: < w  &#208;           > 18 77 20 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D018200910, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001D018207680, 16 bytes long.
 Data: <&#240;v  &#208;           > F0 76 20 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D0182076F0, 992 bytes long.
 Data: < v  &#208;    	  &#208;   > 80 76 20 18 D0 01 00 00 10 09 20 18 D0 01 00 00 
{100} normal block at 0x000001D018200730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001D0181FA460, 16 bytes long.
 Data: <&#208;-  &#208;           > D0 2D 20 18 D0 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001D018202DD0, 40 bytes long.
 Data: <`&#164;  &#208;   0   &#208;   > 60 A4 1F 18 D0 01 00 00 30 07 20 18 D0 01 00 00 
{77} normal block at 0x000001D0181FA230, 16 bytes long.
 Data: < &#234;}F&#247;           > 80 EA 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001D0181FA370, 16 bytes long.
 Data: <@&#233;}F&#247;           > 40 E9 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D0181FA1E0, 16 bytes long.
 Data: <&#248;WzF&#247;           > F8 57 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D0181FA870, 16 bytes long.
 Data: <&#216;WzF&#247;           > D8 57 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D0181F9E20, 16 bytes long.
 Data: <P zF&#247;           > 50 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D0181F9FB0, 16 bytes long.
 Data: <0 zF&#247;           > 30 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D0181FA140, 16 bytes long.
 Data: <&#224; zF&#247;           > E0 02 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D0181FA9B0, 16 bytes long.
 Data: <  zF&#247;           > 10 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D0181F9EC0, 16 bytes long.
 Data: <p zF&#247;           > 70 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D0181FABE0, 16 bytes long.
 Data: < &#192;xF&#247;           > 18 C0 78 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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