Task 38619509

Name CDK2_A16_A10_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND0632_4
Workunit 31560827
Created 18 Apr 2026, 22:50:25 UTC
Sent 18 Apr 2026, 22:50:47 UTC
Report deadline 23 Apr 2026, 22:50:47 UTC
Received 19 Apr 2026, 9:06:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602271
Run time 6 hours 7 min 12 sec
CPU time 6 hours 7 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,299.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.68 MB
Peak swap size 5.38 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:04:02 (22752): wrapper (7.9.26016): starting
12:04:02 (22752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A10_0.pdb
QB_A16_A10_0.xml
QB_A16_A10.inpcrd
QB_A16_A10_input.yaml
QB_A16_A10.pdb
QB_A16_A10.prmtop
QB_A16_A10_sys.xml
run.bat
run.sh
12:04:04 (22752): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:04:04 (22752): 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
18:03:09 (22752): C:/Windows/system32/cmd.exe exited; CPU time 22032.187500
18:03:09 (22752): 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: 358681093 bytes.
Dumping objects ->
{3835608} normal block at 0x000002B1896D17A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835597} normal block at 0x000002B1896D11F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835586} normal block at 0x000002B1896D19D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835575} normal block at 0x000002B1896D1260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835564} normal block at 0x000002B1896D15E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835533} normal block at 0x000002B18977C810, 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) : {3835520} normal block at 0x000002B187817370, 8 bytes long.
 Data: <   &#135;&#177;   > 00 00 7F 87 B1 02 00 00 
{3834071} normal block at 0x000002B1878175A0, 8 bytes long.
 Data: <&#208;)&#133;&#135;&#177;   > D0 29 85 87 B1 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002B1878214D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002B18781E320, 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 0x000002B1878226A0, 16 bytes long.
 Data: <&#216;I&#130;&#135;&#177;           > D8 49 82 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002B187822420, 16 bytes long.
 Data: <&#176;I&#130;&#135;&#177;           > B0 49 82 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002B18781C310, 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 0x000002B187822AB0, 16 bytes long.
 Data: < I&#130;&#135;&#177;           > 88 49 82 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B1878223D0, 16 bytes long.
 Data: <`I&#130;&#135;&#177;           > 60 49 82 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B187822330, 16 bytes long.
 Data: <8I&#130;&#135;&#177;           > 38 49 82 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B187822380, 16 bytes long.
 Data: < I&#130;&#135;&#177;           > 10 49 82 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B18781E9B0, 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 0x000002B1878231E0, 16 bytes long.
 Data: < e &#135;&#177;           > 18 65 80 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B18781CDF0, 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 0x000002B187822650, 16 bytes long.
 Data: <&#240;d &#135;&#177;           > F0 64 80 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B187823140, 16 bytes long.
 Data: <&#200;d &#135;&#177;           > C8 64 80 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B1878230F0, 16 bytes long.
 Data: <&#160;d &#135;&#177;           > A0 64 80 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B187822920, 16 bytes long.
 Data: <xd &#135;&#177;           > 78 64 80 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B1878230A0, 16 bytes long.
 Data: <Pd &#135;&#177;           > 50 64 80 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B187822B50, 16 bytes long.
 Data: <(d &#135;&#177;           > 28 64 80 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B18781C5B0, 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 0x000002B187822F60, 16 bytes long.
 Data: < d &#135;&#177;           > 00 64 80 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B187806400, 320 bytes long.
 Data: <`/&#130;&#135;&#177;   &#176;&#197; &#135;&#177;   > 60 2F 82 87 B1 02 00 00 B0 C5 81 87 B1 02 00 00 
{279} normal block at 0x000002B1878224C0, 16 bytes long.
 Data: <&#240;H&#130;&#135;&#177;           > F0 48 82 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B187823000, 16 bytes long.
 Data: <&#200;H&#130;&#135;&#177;           > C8 48 82 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B18781CC70, 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 0x000002B187822EC0, 16 bytes long.
 Data: <&#160;H&#130;&#135;&#177;           > A0 48 82 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B18781CC10, 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 0x000002B187822600, 16 bytes long.
 Data: <&#232;G&#130;&#135;&#177;           > E8 47 82 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B187822DD0, 16 bytes long.
 Data: <&#192;G&#130;&#135;&#177;           > C0 47 82 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B187822B00, 16 bytes long.
 Data: < G&#130;&#135;&#177;           > 98 47 82 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B187822510, 16 bytes long.
 Data: <pG&#130;&#135;&#177;           > 70 47 82 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B187823230, 16 bytes long.
 Data: <HG&#130;&#135;&#177;           > 48 47 82 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B187822CE0, 16 bytes long.
 Data: < G&#130;&#135;&#177;           > 20 47 82 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B187822E70, 16 bytes long.
 Data: <&#208;&#232; &#135;&#177;           > D0 E8 81 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B18781E8D0, 40 bytes long.
 Data: <p.&#130;&#135;&#177;    &#200;w&#137;&#177;   > 70 2E 82 87 B1 02 00 00 10 C8 77 89 B1 02 00 00 
{265} normal block at 0x000002B187823050, 16 bytes long.
 Data: < G&#130;&#135;&#177;           > 00 47 82 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B1878227E0, 16 bytes long.
 Data: <&#216;F&#130;&#135;&#177;           > D8 46 82 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B18781CD30, 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 0x000002B1878226F0, 16 bytes long.
 Data: <&#176;F&#130;&#135;&#177;           > B0 46 82 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B1878246B0, 992 bytes long.
 Data: <&#240;&&#130;&#135;&#177;   0&#205; &#135;&#177;   > F0 26 82 87 B1 02 00 00 30 CD 81 87 B1 02 00 00 
{97} normal block at 0x000002B18781C1F0, 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 0x000002B187817320, 16 bytes long.
 Data: < &#234; &#135;&#177;           > 90 EA 81 87 B1 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002B18781EA90, 40 bytes long.
 Data: < s &#135;&#177;   &#240;&#193; &#135;&#177;   > 20 73 81 87 B1 02 00 00 F0 C1 81 87 B1 02 00 00 
{72} normal block at 0x000002B1878177D0, 16 bytes long.
 Data: < &#234;&#197; &#246;           > 80 EA C5 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B187817500, 16 bytes long.
 Data: <@&#233;&#197; &#246;           > 40 E9 C5 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B187817AA0, 16 bytes long.
 Data: <&#248;W&#194; &#246;           > F8 57 C2 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B187817280, 16 bytes long.
 Data: <&#216;W&#194; &#246;           > D8 57 C2 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B1878179B0, 16 bytes long.
 Data: <P &#194; &#246;           > 50 04 C2 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B187817BE0, 16 bytes long.
 Data: <0 &#194; &#246;           > 30 04 C2 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B187817230, 16 bytes long.
 Data: <&#224; &#194; &#246;           > E0 02 C2 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B187817960, 16 bytes long.
 Data: <  &#194; &#246;           > 10 04 C2 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B187817B90, 16 bytes long.
 Data: <p &#194; &#246;           > 70 04 C2 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B187817E10, 16 bytes long.
 Data: < &#192;&#192; &#246;           > 18 C0 C0 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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