Task 38612518

Name CDK2_A03_A02_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-4-6-RND5557_1
Workunit 31565117
Created 16 Apr 2026, 8:11:24 UTC
Sent 16 Apr 2026, 8:11:40 UTC
Report deadline 21 Apr 2026, 8:11:40 UTC
Received 17 Apr 2026, 4:51:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617829
Run time 19 hours 36 min 39 sec
CPU time 17 hours 42 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,721.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.13 MB
Peak swap size 3.83 GB
Peak disk usage 3.61 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:16:02 (2132404): wrapper (7.9.26016): starting
11:16:02 (2132404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A02_0.pdb
QB_A03_A02_0.xml
QB_A03_A02.inpcrd
QB_A03_A02_input.yaml
QB_A03_A02.pdb
QB_A03_A02.prmtop
QB_A03_A02_sys.xml
run.bat
run.sh
11:16:08 (2132404): Library/usr/bin/tar.exe exited; CPU time 0.109375
11:16:08 (2132404): 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\6\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\6\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
06:50:36 (2132404): C:/Windows/system32/cmd.exe exited; CPU time 63723.906250
06:50:36 (2132404): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1252144857 bytes.
Dumping objects ->
{3835542} normal block at 0x000001EA8546B590, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835531} normal block at 0x000001EA8546AAA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000001EA8546B520, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835509} normal block at 0x000001EA8546AFE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835498} normal block at 0x000001EA8546B1A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835467} normal block at 0x000001EA8546A440, 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) : {3835454} normal block at 0x000001EA8543E530, 8 bytes long.
 Data: <  &#241;&#134;&#234;   > 00 00 F1 86 EA 01 00 00 
{3833967} normal block at 0x000001EA8543E760, 8 bytes long.
 Data: <&#192;&#221;B&#133;&#234;   > C0 DD 42 85 EA 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001EA85431930, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001EA85432CC0, 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 0x000001EA854456E0, 16 bytes long.
 Data: <&#184;eD&#133;&#234;           > B8 65 44 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001EA854459B0, 16 bytes long.
 Data: < eD&#133;&#234;           > 90 65 44 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EA85440E30, 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 0x000001EA854452D0, 16 bytes long.
 Data: <heD&#133;&#234;           > 68 65 44 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EA85446180, 16 bytes long.
 Data: <@eD&#133;&#234;           > 40 65 44 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EA85445690, 16 bytes long.
 Data: < eD&#133;&#234;           > 18 65 44 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EA85445FA0, 16 bytes long.
 Data: <&#240;dD&#133;&#234;           > F0 64 44 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EA854437D0, 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 0x000001EA85445C80, 16 bytes long.
 Data: <x&#187;B&#133;&#234;           > 78 BB 42 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EA854403B0, 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 0x000001EA85445C30, 16 bytes long.
 Data: <P&#187;B&#133;&#234;           > 50 BB 42 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EA85445550, 16 bytes long.
 Data: <(&#187;B&#133;&#234;           > 28 BB 42 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EA85445820, 16 bytes long.
 Data: < &#187;B&#133;&#234;           > 00 BB 42 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EA85445DC0, 16 bytes long.
 Data: <&#216;&#186;B&#133;&#234;           > D8 BA 42 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EA85445BE0, 16 bytes long.
 Data: <&#176;&#186;B&#133;&#234;           > B0 BA 42 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EA85445960, 16 bytes long.
 Data: < &#186;B&#133;&#234;           > 88 BA 42 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EA85440350, 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 0x000001EA854461D0, 16 bytes long.
 Data: <`&#186;B&#133;&#234;           > 60 BA 42 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EA8542BA60, 320 bytes long.
 Data: <&#208;aD&#133;&#234;   P D&#133;&#234;   > D0 61 44 85 EA 01 00 00 50 03 44 85 EA 01 00 00 
{279} normal block at 0x000001EA85445B90, 16 bytes long.
 Data: <&#208;dD&#133;&#234;           > D0 64 44 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EA85446220, 16 bytes long.
 Data: <&#168;dD&#133;&#234;           > A8 64 44 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EA854409B0, 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 0x000001EA85445640, 16 bytes long.
 Data: < dD&#133;&#234;           > 80 64 44 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EA85440290, 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 0x000001EA85445AF0, 16 bytes long.
 Data: <&#200;cD&#133;&#234;           > C8 63 44 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EA854454B0, 16 bytes long.
 Data: <&#160;cD&#133;&#234;           > A0 63 44 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EA85445AA0, 16 bytes long.
 Data: <xcD&#133;&#234;           > 78 63 44 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EA85446130, 16 bytes long.
 Data: <PcD&#133;&#234;           > 50 63 44 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EA85445F50, 16 bytes long.
 Data: <(cD&#133;&#234;           > 28 63 44 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EA85445A50, 16 bytes long.
 Data: < cD&#133;&#234;           > 00 63 44 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EA854455F0, 16 bytes long.
 Data: <&#240;6D&#133;&#234;           > F0 36 44 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EA854436F0, 40 bytes long.
 Data: <&#240;UD&#133;&#234;   @&#164;F&#133;&#234;   > F0 55 44 85 EA 01 00 00 40 A4 46 85 EA 01 00 00 
{265} normal block at 0x000001EA854455A0, 16 bytes long.
 Data: <&#224;bD&#133;&#234;           > E0 62 44 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EA85445730, 16 bytes long.
 Data: <&#184;bD&#133;&#234;           > B8 62 44 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EA85441010, 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 0x000001EA854458C0, 16 bytes long.
 Data: < bD&#133;&#234;           > 90 62 44 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EA85446290, 992 bytes long.
 Data: <&#192;XD&#133;&#234;     D&#133;&#234;   > C0 58 44 85 EA 01 00 00 10 10 44 85 EA 01 00 00 
{97} normal block at 0x000001EA85440170, 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 0x000001EA8543DDB0, 16 bytes long.
 Data: < =D&#133;&#234;           > 80 3D 44 85 EA 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001EA85443D80, 40 bytes long.
 Data: <&#176;&#221;C&#133;&#234;   p D&#133;&#234;   > B0 DD 43 85 EA 01 00 00 70 01 44 85 EA 01 00 00 
{74} normal block at 0x000001EA8543DCC0, 16 bytes long.
 Data: < &#234;&#207;&#132;&#247;           > 80 EA CF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001EA8543E6C0, 16 bytes long.
 Data: <@&#233;&#207;&#132;&#247;           > 40 E9 CF 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001EA8543E3F0, 16 bytes long.
 Data: <&#248;W&#204;&#132;&#247;           > F8 57 CC 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EA8543E030, 16 bytes long.
 Data: <&#216;W&#204;&#132;&#247;           > D8 57 CC 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EA8543E1C0, 16 bytes long.
 Data: <P &#204;&#132;&#247;           > 50 04 CC 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EA8543E620, 16 bytes long.
 Data: <0 &#204;&#132;&#247;           > 30 04 CC 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EA8543E0D0, 16 bytes long.
 Data: <&#224; &#204;&#132;&#247;           > E0 02 CC 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EA8543DD60, 16 bytes long.
 Data: <  &#204;&#132;&#247;           > 10 04 CC 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EA8543DD10, 16 bytes long.
 Data: <p &#204;&#132;&#247;           > 70 04 CC 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EA8543E300, 16 bytes long.
 Data: < &#192;&#202;&#132;&#247;           > 18 C0 CA 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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