Task 38613387

Name CDK2_A14_A11_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-3-6-RND1339_0
Workunit 31565878
Created 16 Apr 2026, 19:29:27 UTC
Sent 16 Apr 2026, 19:29:38 UTC
Report deadline 21 Apr 2026, 19:29:38 UTC
Received 17 Apr 2026, 16:20:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639933
Run time 8 hours 36 min 40 sec
CPU time 8 hours 24 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,204.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 776.94 MB
Peak swap size 7.00 GB
Peak disk usage 3.76 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:50:10 (15520): wrapper (7.9.26016): starting
09:50:10 (15520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A11_0.pdb
QB_A14_A11_0.xml
QB_A14_A11.inpcrd
QB_A14_A11_input.yaml
QB_A14_A11.pdb
QB_A14_A11.prmtop
QB_A14_A11_sys.xml
run.bat
run.sh
09:50:12 (15520): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:50:12 (15520): 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
18:18:53 (15520): C:/Windows/system32/cmd.exe exited; CPU time 30265.359375
18:18:53 (15520): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 463422069 bytes.
Dumping objects ->
{3839380} normal block at 0x0000023773D37A60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3839369} normal block at 0x0000023773D37830, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3839358} normal block at 0x0000023773D381D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3839347} normal block at 0x0000023773D379F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3839336} normal block at 0x00000237720405E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3839305} normal block at 0x0000023773CE7600, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3839294} normal block at 0x0000023773CFECB0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3839291} normal block at 0x000002377203D720, 8 bytes long.
 Data: <  Gr7   > 00 00 47 72 37 02 00 00 
{3838659} normal block at 0x0000023773CFE310, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3838045} normal block at 0x000002377203DA40, 8 bytes long.
 Data: < &#215; r7   > 00 D7 02 72 37 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000237720315C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002377202F000, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000023772045600, 16 bytes long.
 Data: <&#200;e r7           > C8 65 04 72 37 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000237720456F0, 16 bytes long.
 Data: <&#160;e r7           > A0 65 04 72 37 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023772040E70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000237720455B0, 16 bytes long.
 Data: <xe r7           > 78 65 04 72 37 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023772045560, 16 bytes long.
 Data: <Pe r7           > 50 65 04 72 37 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000237720460F0, 16 bytes long.
 Data: <(e r7           > 28 65 04 72 37 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023772046050, 16 bytes long.
 Data: < e r7           > 00 65 04 72 37 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000237720406C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000023772045A60, 16 bytes long.
 Data: <&#184;&#180; r7           > B8 B4 02 72 37 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023772040B10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000023772045CE0, 16 bytes long.
 Data: < &#180; r7           > 90 B4 02 72 37 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023772045510, 16 bytes long.
 Data: <h&#180; r7           > 68 B4 02 72 37 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023772045FB0, 16 bytes long.
 Data: <@&#180; r7           > 40 B4 02 72 37 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023772045D30, 16 bytes long.
 Data: < &#180; r7           > 18 B4 02 72 37 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023772045DD0, 16 bytes long.
 Data: <&#240;&#179; r7           > F0 B3 02 72 37 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023772045C90, 16 bytes long.
 Data: <&#200;&#179; r7           > C8 B3 02 72 37 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000237720413B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000023772045F10, 16 bytes long.
 Data: <&#160;&#179; r7           > A0 B3 02 72 37 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002377202B3A0, 320 bytes long.
 Data: < _ r7   &#176;  r7   > 10 5F 04 72 37 02 00 00 B0 13 04 72 37 02 00 00 
{276} normal block at 0x0000023772045970, 16 bytes long.
 Data: <&#224;d r7           > E0 64 04 72 37 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000237720460A0, 16 bytes long.
 Data: <&#184;d r7           > B8 64 04 72 37 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023772040D50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000023772046190, 16 bytes long.
 Data: < d r7           > 90 64 04 72 37 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023772040AB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000023772046000, 16 bytes long.
 Data: <&#216;c r7           > D8 63 04 72 37 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000237720454C0, 16 bytes long.
 Data: <&#176;c r7           > B0 63 04 72 37 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023772045F60, 16 bytes long.
 Data: < c r7           > 88 63 04 72 37 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023772045BF0, 16 bytes long.
 Data: <`c r7           > 60 63 04 72 37 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023772045D80, 16 bytes long.
 Data: <8c r7           > 38 63 04 72 37 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023772045E70, 16 bytes long.
 Data: < c r7           > 10 63 04 72 37 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023772046140, 16 bytes long.
 Data: <P  r7           > 50 06 04 72 37 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023772040650, 40 bytes long.
 Data: <@a r7    v&#206;s7   > 40 61 04 72 37 02 00 00 00 76 CE 73 37 02 00 00 
{262} normal block at 0x00000237720456A0, 16 bytes long.
 Data: <&#240;b r7           > F0 62 04 72 37 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023772046230, 16 bytes long.
 Data: <&#200;b r7           > C8 62 04 72 37 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023772040BD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000023772045470, 16 bytes long.
 Data: <&#160;b r7           > A0 62 04 72 37 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000237720462A0, 992 bytes long.
 Data: <pT r7   &#208;  r7   > 70 54 04 72 37 02 00 00 D0 0B 04 72 37 02 00 00 
{94} normal block at 0x0000023772041050, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002377203DCC0, 16 bytes long.
 Data: <&#240;  r7           > F0 01 04 72 37 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000237720401F0, 40 bytes long.
 Data: <&#192;&#220; r7   P  r7   > C0 DC 03 72 37 02 00 00 50 10 04 72 37 02 00 00 
{71} normal block at 0x000002377203D540, 16 bytes long.
 Data: < &#234;&#148;J&#246;           > 80 EA 94 4A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002377203D4A0, 16 bytes long.
 Data: <@&#233;&#148;J&#246;           > 40 E9 94 4A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002377203D400, 16 bytes long.
 Data: <&#248;W&#145;J&#246;           > F8 57 91 4A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002377203D2C0, 16 bytes long.
 Data: <&#216;W&#145;J&#246;           > D8 57 91 4A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002377203D680, 16 bytes long.
 Data: <P &#145;J&#246;           > 50 04 91 4A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002377203D770, 16 bytes long.
 Data: <0 &#145;J&#246;           > 30 04 91 4A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002377203CF50, 16 bytes long.
 Data: <&#224; &#145;J&#246;           > E0 02 91 4A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002377203D7C0, 16 bytes long.
 Data: <  &#145;J&#246;           > 10 04 91 4A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002377203D590, 16 bytes long.
 Data: <p &#145;J&#246;           > 70 04 91 4A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002377203D8B0, 16 bytes long.
 Data: < &#192; J&#246;           > 18 C0 8F 4A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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