Task 38645097

Name cdk8_A16_A10_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-4-6-RND6522_1
Workunit 31589833
Created 12 May 2026, 17:02:55 UTC
Sent 12 May 2026, 17:03:00 UTC
Report deadline 17 May 2026, 17:03:00 UTC
Received 13 May 2026, 3:35:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644191
Run time 10 hours 20 min 25 sec
CPU time 10 hours 11 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,721.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1,016.39 MB
Peak swap size 4.03 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:16:14 (10940): wrapper (7.9.26016): starting
19:16:14 (10940): 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
19:16:16 (10940): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:16:16 (10940): 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\5\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\5\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
05:35:40 (10940): C:/Windows/system32/cmd.exe exited; CPU time 36708.734375
05:35:40 (10940): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 505155503 bytes.
Dumping objects ->
{3835302} normal block at 0x0000017DD693E490, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x0000017DD693DA10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x0000017DD4D25990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x0000017DD4D25760, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x0000017DD4D256F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x0000017DD698B2B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000017DD6A15E80, 235 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) : {3835213} normal block at 0x0000017DD4D1E0E0, 8 bytes long.
 Data: <  &#205;&#212;}   > 00 00 CD D4 7D 01 00 00 
{3834591} normal block at 0x0000017DD699E9A0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000017DD4D1D8C0, 8 bytes long.
 Data: <&#208;&#219;&#208;&#212;}   > D0 DB D0 D4 7D 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000017DD4D11880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017DD4D122F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000017DD4D260E0, 16 bytes long.
 Data: <&#216;r&#210;&#212;}           > D8 72 D2 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017DD4D26CC0, 16 bytes long.
 Data: <&#176;r&#210;&#212;}           > B0 72 D2 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017DD4D1FDB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000017DD4D26040, 16 bytes long.
 Data: < r&#210;&#212;}           > 88 72 D2 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017DD4D26A40, 16 bytes long.
 Data: <`r&#210;&#212;}           > 60 72 D2 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017DD4D269F0, 16 bytes long.
 Data: <8r&#210;&#212;}           > 38 72 D2 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017DD4D265E0, 16 bytes long.
 Data: < r&#210;&#212;}           > 10 72 D2 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017DD4D254C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000017DD4D26D10, 16 bytes long.
 Data: <(.&#209;&#212;}           > 28 2E D1 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017DD4D20590, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000017DD4D26590, 16 bytes long.
 Data: < .&#209;&#212;}           > 00 2E D1 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017DD4D26180, 16 bytes long.
 Data: <&#216;-&#209;&#212;}           > D8 2D D1 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017DD4D26950, 16 bytes long.
 Data: <&#176;-&#209;&#212;}           > B0 2D D1 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017DD4D263B0, 16 bytes long.
 Data: < -&#209;&#212;}           > 88 2D D1 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017DD4D26540, 16 bytes long.
 Data: <`-&#209;&#212;}           > 60 2D D1 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017DD4D26130, 16 bytes long.
 Data: <8-&#209;&#212;}           > 38 2D D1 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017DD4D1FB70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000017DD4D26220, 16 bytes long.
 Data: < -&#209;&#212;}           > 10 2D D1 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017DD4D12D10, 320 bytes long.
 Data: < b&#210;&#212;}   p&#251;&#209;&#212;}   > 20 62 D2 D4 7D 01 00 00 70 FB D1 D4 7D 01 00 00 
{277} normal block at 0x0000017DD4D26F40, 16 bytes long.
 Data: <&#240;q&#210;&#212;}           > F0 71 D2 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017DD4D26810, 16 bytes long.
 Data: <&#200;q&#210;&#212;}           > C8 71 D2 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017DD4D20770, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000017DD4D26770, 16 bytes long.
 Data: <&#160;q&#210;&#212;}           > A0 71 D2 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017DD4D1FBD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000017DD4D26630, 16 bytes long.
 Data: <&#232;p&#210;&#212;}           > E8 70 D2 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017DD4D26450, 16 bytes long.
 Data: <&#192;p&#210;&#212;}           > C0 70 D2 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017DD4D269A0, 16 bytes long.
 Data: < p&#210;&#212;}           > 98 70 D2 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017DD4D25FF0, 16 bytes long.
 Data: <pp&#210;&#212;}           > 70 70 D2 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017DD4D26EA0, 16 bytes long.
 Data: <Hp&#210;&#212;}           > 48 70 D2 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017DD4D26900, 16 bytes long.
 Data: < p&#210;&#212;}           > 20 70 D2 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017DD4D261D0, 16 bytes long.
 Data: <@X&#210;&#212;}           > 40 58 D2 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017DD4D25840, 40 bytes long.
 Data: <&#208;a&#210;&#212;}   &#176;&#178; &#214;}   > D0 61 D2 D4 7D 01 00 00 B0 B2 98 D6 7D 01 00 00 
{263} normal block at 0x0000017DD4D26270, 16 bytes long.
 Data: < p&#210;&#212;}           > 00 70 D2 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017DD4D26E00, 16 bytes long.
 Data: <&#216;o&#210;&#212;}           > D8 6F D2 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017DD4D207D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000017DD4D264A0, 16 bytes long.
 Data: <&#176;o&#210;&#212;}           > B0 6F D2 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017DD4D26FB0, 992 bytes long.
 Data: <&#160;d&#210;&#212;}   &#208; &#210;&#212;}   > A0 64 D2 D4 7D 01 00 00 D0 07 D2 D4 7D 01 00 00 
{95} normal block at 0x0000017DD4D20230, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000017DD4D1E180, 16 bytes long.
 Data: <0&#215;&#208;&#212;}           > 30 D7 D0 D4 7D 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000017DD4D0D730, 40 bytes long.
 Data: < &#225;&#209;&#212;}   0 &#210;&#212;}   > 80 E1 D1 D4 7D 01 00 00 30 02 D2 D4 7D 01 00 00 
{72} normal block at 0x0000017DD4D1E450, 16 bytes long.
 Data: < &#234;C&#200;&#247;           > 80 EA 43 C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017DD4D1D870, 16 bytes long.
 Data: <@&#233;C&#200;&#247;           > 40 E9 43 C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017DD4D1D640, 16 bytes long.
 Data: <&#248;W@&#200;&#247;           > F8 57 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017DD4D1DB90, 16 bytes long.
 Data: <&#216;W@&#200;&#247;           > D8 57 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017DD4D1E090, 16 bytes long.
 Data: <P @&#200;&#247;           > 50 04 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017DD4D1DAF0, 16 bytes long.
 Data: <0 @&#200;&#247;           > 30 04 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017DD4D1DA00, 16 bytes long.
 Data: <&#224; @&#200;&#247;           > E0 02 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017DD4D1D780, 16 bytes long.
 Data: <  @&#200;&#247;           > 10 04 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017DD4D1DE10, 16 bytes long.
 Data: <p @&#200;&#247;           > 70 04 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017DD4D1DF00, 16 bytes long.
 Data: < &#192;>&#200;&#247;           > 18 C0 3E C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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