Task 38605016

Name MCL1_A16_A11_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND5647_0
Workunit 31558997
Created 13 Apr 2026, 10:30:47 UTC
Sent 13 Apr 2026, 10:30:52 UTC
Report deadline 18 Apr 2026, 10:30:52 UTC
Received 13 Apr 2026, 13:35:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642776
Run time 3 hours 4 min 26 sec
CPU time 3 hours 5 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,078.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 495.54 MB
Peak swap size 12.66 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:32:50 (33092): wrapper (7.9.26016): starting
12:32:50 (33092): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A11_0.pdb
QB_A16_A11_0.xml
QB_A16_A11.inpcrd
QB_A16_A11_input.yaml
QB_A16_A11.pdb
QB_A16_A11.prmtop
QB_A16_A11_sys.xml
run.bat
run.sh
12:32:51 (33092): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:32:51 (33092): 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\9\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\9\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
15:34:55 (33092): C:/Windows/system32/cmd.exe exited; CPU time 11128.140625
15:34:55 (33092): 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: 170037373 bytes.
Dumping objects ->
{3835318} normal block at 0x000001888EA4D690, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x000001888EA4E420, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x000001888EA4DD20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835285} normal block at 0x000001888EA4D7E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x000001888C3F4B00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835243} normal block at 0x000001888EA9B030, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001888EAAF450, 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) : {3835229} normal block at 0x000001888C3E9380, 8 bytes long.
 Data: <  \&#140;    > 00 00 5C 8C 88 01 00 00 
{3834583} normal block at 0x000001888EAAF190, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000001888C3E96F0, 8 bytes long.
 Data: <&#176;&#159;A&#140;    > B0 9F 41 8C 88 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001888C3E1DC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001888C3EAA00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001888C3F6450, 16 bytes long.
 Data: <Xu?&#140;            > 58 75 3F 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001888C3F6720, 16 bytes long.
 Data: <0u?&#140;            > 30 75 3F 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001888C3F2680, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001888C3F70D0, 16 bytes long.
 Data: < u?&#140;            > 08 75 3F 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001888C3F6360, 16 bytes long.
 Data: <&#224;t?&#140;            > E0 74 3F 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001888C3F6EA0, 16 bytes long.
 Data: <&#184;t?&#140;            > B8 74 3F 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001888C3F7170, 16 bytes long.
 Data: < t?&#140;            > 90 74 3F 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001888C3F4A90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001888C3F6EF0, 16 bytes long.
 Data: <x >&#140;            > 78 07 3E 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001888C3F2560, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001888C3F6C70, 16 bytes long.
 Data: <P >&#140;            > 50 07 3E 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001888C3F6680, 16 bytes long.
 Data: <( >&#140;            > 28 07 3E 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001888C3F6310, 16 bytes long.
 Data: <  >&#140;            > 00 07 3E 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001888C3F6CC0, 16 bytes long.
 Data: <&#216; >&#140;            > D8 06 3E 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001888C3F6BD0, 16 bytes long.
 Data: <&#176; >&#140;            > B0 06 3E 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001888C3F6AE0, 16 bytes long.
 Data: <  >&#140;            > 88 06 3E 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001888C3F2260, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001888C3F6900, 16 bytes long.
 Data: <` >&#140;            > 60 06 3E 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001888C3E0660, 320 bytes long.
 Data: < i?&#140;    `"?&#140;    > 00 69 3F 8C 88 01 00 00 60 22 3F 8C 88 01 00 00 
{280} normal block at 0x000001888C3F69F0, 16 bytes long.
 Data: <pt?&#140;            > 70 74 3F 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001888C3F6630, 16 bytes long.
 Data: <Ht?&#140;            > 48 74 3F 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001888C3F2E00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001888C3F6590, 16 bytes long.
 Data: < t?&#140;            > 20 74 3F 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001888C3F2C80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001888C3F6E50, 16 bytes long.
 Data: <hs?&#140;            > 68 73 3F 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001888C3F66D0, 16 bytes long.
 Data: <@s?&#140;            > 40 73 3F 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001888C3F7080, 16 bytes long.
 Data: < s?&#140;            > 18 73 3F 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001888C3F6C20, 16 bytes long.
 Data: <&#240;r?&#140;            > F0 72 3F 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001888C3F62C0, 16 bytes long.
 Data: <&#200;r?&#140;            > C8 72 3F 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001888C3F6E00, 16 bytes long.
 Data: <&#160;r?&#140;            > A0 72 3F 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001888C3F6A90, 16 bytes long.
 Data: <PL?&#140;            > 50 4C 3F 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001888C3F4C50, 40 bytes long.
 Data: < j?&#140;    0&#176;&#169;&#142;    > 90 6A 3F 8C 88 01 00 00 30 B0 A9 8E 88 01 00 00 
{266} normal block at 0x000001888C3F6400, 16 bytes long.
 Data: < r?&#140;            > 80 72 3F 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001888C3F7030, 16 bytes long.
 Data: <Xr?&#140;            > 58 72 3F 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001888C3F26E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001888C3F68B0, 16 bytes long.
 Data: <0r?&#140;            > 30 72 3F 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001888C3F7230, 992 bytes long.
 Data: <&#176;h?&#140;    &#224;&?&#140;    > B0 68 3F 8C 88 01 00 00 E0 26 3F 8C 88 01 00 00 
{98} normal block at 0x000001888C3F29E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001888C3E9D80, 16 bytes long.
 Data: <&#192;L?&#140;            > C0 4C 3F 8C 88 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001888C3F4CC0, 40 bytes long.
 Data: <  >&#140;    &#224;)?&#140;    > 80 9D 3E 8C 88 01 00 00 E0 29 3F 8C 88 01 00 00 
{75} normal block at 0x000001888C3E90B0, 16 bytes long.
 Data: < &#234;V-&#246;           > 80 EA 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001888C3E9970, 16 bytes long.
 Data: <@&#233;V-&#246;           > 40 E9 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001888C3E95B0, 16 bytes long.
 Data: <&#248;WS-&#246;           > F8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001888C3E9150, 16 bytes long.
 Data: <&#216;WS-&#246;           > D8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001888C3E9D30, 16 bytes long.
 Data: <P S-&#246;           > 50 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001888C3E9830, 16 bytes long.
 Data: <0 S-&#246;           > 30 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001888C3E9CE0, 16 bytes long.
 Data: <&#224; S-&#246;           > E0 02 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001888C3E8F70, 16 bytes long.
 Data: <  S-&#246;           > 10 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001888C3E9510, 16 bytes long.
 Data: <p S-&#246;           > 70 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001888C3E8E30, 16 bytes long.
 Data: < &#192;Q-&#246;           > 18 C0 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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