Task 38613790

Name CDK2_A07_A13_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-1-6-RND1965_0
Workunit 31566214
Created 17 Apr 2026, 1:45:52 UTC
Sent 17 Apr 2026, 1:45:54 UTC
Report deadline 22 Apr 2026, 1:45:54 UTC
Received 17 Apr 2026, 8:48:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541853
Run time 6 hours 38 min 48 sec
CPU time 6 hours 30 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,934.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 772.07 MB
Peak swap size 4.03 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:10:51 (23264): wrapper (7.9.26016): starting
04:10:51 (23264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A13_0.pdb
QB_A07_A13_0.xml
QB_A07_A13.inpcrd
QB_A07_A13_input.yaml
QB_A07_A13.pdb
QB_A07_A13.prmtop
QB_A07_A13_sys.xml
run.bat
run.sh
04:10:53 (23264): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:10:53 (23264): 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 'D:\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 'D:\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
10:48:20 (23264): C:/Windows/system32/cmd.exe exited; CPU time 23453.796875
10:48:20 (23264): 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: 534810157 bytes.
Dumping objects ->
{3835489} normal block at 0x0000020E0A6E8180, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x0000020E0A6E7EE0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x0000020E0A6E7CB0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835456} normal block at 0x0000020E0A6E73F0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x0000020E0A6E77E0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835414} normal block at 0x0000020E0A6EA0A0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835401} normal block at 0x0000020E0A6C3BE0, 8 bytes long.
 Data: <        > 00 00 0C 0C 0E 02 00 00 
{3833967} normal block at 0x0000020E0A6C3F00, 8 bytes long.
 Data: <&#208;&#234;      > D0 EA 0B 0C 0E 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000020E0A6C5170, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000020E0A6C39A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000020E0A6C45E0, 16 bytes long.
 Data: <8Ol             > 38 4F 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020E0A6C4860, 16 bytes long.
 Data: < Ol             > 10 4F 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020E0A6BC5B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000020E0A6C3B40, 16 bytes long.
 Data: <&#232;Nl             > E8 4E 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020E0A6C4680, 16 bytes long.
 Data: <&#192;Nl             > C0 4E 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020E0A6C3AF0, 16 bytes long.
 Data: < Nl             > 98 4E 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020E0A6C49A0, 16 bytes long.
 Data: <pNl             > 70 4E 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020E0A6BCCC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000020E0A6C44A0, 16 bytes long.
 Data: <89l             > 38 39 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020E0A6BC310, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000020E0A6C4400, 16 bytes long.
 Data: < 9l             > 10 39 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020E0A6C4090, 16 bytes long.
 Data: <&#232;8l             > E8 38 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020E0A6C4360, 16 bytes long.
 Data: <&#192;8l             > C0 38 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020E0A6C48B0, 16 bytes long.
 Data: < 8l             > 98 38 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020E0A6C4270, 16 bytes long.
 Data: <p8l             > 70 38 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020E0A6C3E60, 16 bytes long.
 Data: <H8l             > 48 38 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020E0A6BBC50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000020E0A6C4590, 16 bytes long.
 Data: < 8l             > 20 38 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020E0A6C3820, 320 bytes long.
 Data: < El     P&#188;k     > 90 45 6C 0A 0E 02 00 00 50 BC 6B 0A 0E 02 00 00 
{279} normal block at 0x0000020E0A6C4220, 16 bytes long.
 Data: <PNl             > 50 4E 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020E0A6C4630, 16 bytes long.
 Data: <(Nl             > 28 4E 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020E0A6BBF50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000020E0A6C3D20, 16 bytes long.
 Data: < Nl             > 00 4E 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020E0A6BC250, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000020E0A6C4540, 16 bytes long.
 Data: <HMl             > 48 4D 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020E0A6C42C0, 16 bytes long.
 Data: < Ml             > 20 4D 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020E0A6C4810, 16 bytes long.
 Data: <&#248;Ll             > F8 4C 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020E0A6C4450, 16 bytes long.
 Data: <&#208;Ll             > D0 4C 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020E0A6C47C0, 16 bytes long.
 Data: <&#168;Ll             > A8 4C 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020E0A6C3FA0, 16 bytes long.
 Data: < Ll             > 80 4C 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020E0A6C46D0, 16 bytes long.
 Data: <0&#205;k             > 30 CD 6B 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020E0A6BCD30, 40 bytes long.
 Data: <&#208;Fl     &#160;&#160;n     > D0 46 6C 0A 0E 02 00 00 A0 A0 6E 0A 0E 02 00 00 
{265} normal block at 0x0000020E0A6C4310, 16 bytes long.
 Data: <`Ll             > 60 4C 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020E0A6C43B0, 16 bytes long.
 Data: <8Ll             > 38 4C 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020E0A6BC4F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000020E0A6C4180, 16 bytes long.
 Data: < Ll             > 10 4C 6C 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020E0A6C4C10, 992 bytes long.
 Data: < Al     &#240;&#196;k     > 80 41 6C 0A 0E 02 00 00 F0 C4 6B 0A 0E 02 00 00 
{97} normal block at 0x0000020E0A6BBA70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000020E0A6B70E0, 16 bytes long.
 Data: <P&#204;k             > 50 CC 6B 0A 0E 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000020E0A6BCC50, 40 bytes long.
 Data: <&#224;pk     p&#186;k     > E0 70 6B 0A 0E 02 00 00 70 BA 6B 0A 0E 02 00 00 
{74} normal block at 0x0000020E0A6B7590, 16 bytes long.
 Data: < &#234;b&#178;&#247;           > 80 EA 62 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020E0A6B6FA0, 16 bytes long.
 Data: <@&#233;b&#178;&#247;           > 40 E9 62 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020E0A6B6F00, 16 bytes long.
 Data: <&#248;W_&#178;&#247;           > F8 57 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020E0A6B79F0, 16 bytes long.
 Data: <&#216;W_&#178;&#247;           > D8 57 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020E0A6B6E10, 16 bytes long.
 Data: <P _&#178;&#247;           > 50 04 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020E0A6B7450, 16 bytes long.
 Data: <0 _&#178;&#247;           > 30 04 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020E0A6B6D70, 16 bytes long.
 Data: <&#224; _&#178;&#247;           > E0 02 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020E0A6B7630, 16 bytes long.
 Data: <  _&#178;&#247;           > 10 04 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020E0A6B7220, 16 bytes long.
 Data: <p _&#178;&#247;           > 70 04 5F B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020E0A6B7400, 16 bytes long.
 Data: < &#192;]&#178;&#247;           > 18 C0 5D B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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