Task 38597445

Name	p38_A27_A06_r0_3-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND9467_0
Workunit	31553341
Created	8 Apr 2026, 7:49:52 UTC
Sent	8 Apr 2026, 8:12:50 UTC
Report deadline	13 Apr 2026, 8:12:50 UTC
Received	8 Apr 2026, 14:27:45 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	643627
Run time	3 hours 14 min 59 sec
CPU time	3 hours 6 min 30 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	83,076.53 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	748.53 MB
Peak swap size	13.21 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:45:00 (93412): wrapper (7.9.26016): starting
05:45:00 (93412): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A06_0.pdb
QB_A27_A06_0.xml
QB_A27_A06.inpcrd
QB_A27_A06_input.yaml
QB_A27_A06.pdb
QB_A27_A06.prmtop
QB_A27_A06_sys.xml
run.bat
run.sh
05:45:01 (93412): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:45:01 (93412): 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\24\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\24\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835403} normal block at 0x0000022ADB06DE70, 8 bytes long.
 Data: <  F *   > 00 00 46 DB 2A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000022ADB05DC10, 1080 bytes long.
 Data: <                > C8 9F 01 00 CD CD CD CD E0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000022ADB062190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:31:58 (103472): wrapper (7.9.26016): starting
08:31:58 (103472): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\24\tmp already exists.
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
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1747} normal block at 0x000002326B6E5DA0, 8 bytes long.
 Data: <  kk2   > 00 00 6B 6B 32 02 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000002326B6E49F0, 1080 bytes long.
 Data: < I              > 90 49 01 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
09:25:25 (92188): wrapper (7.9.26016): starting
09:25:25 (92188): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\24\tmp already exists.
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
09:26:48 (92188): C:/Windows/system32/cmd.exe exited; CPU time 56.000000
09:26:48 (92188): 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: 1811697 bytes.
Dumping objects ->
{1835} normal block at 0x000001A3E3CB7390, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1824} normal block at 0x000001A3E3CB7160, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1813} normal block at 0x000001A3E3CB7320, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1802} normal block at 0x000001A3E3CB7240, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1791} normal block at 0x000001A3E3CB75C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1760} normal block at 0x000001A3E3C9C620, 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) : {1747} normal block at 0x000001A3E3CB8330, 8 bytes long.
 Data: <  2     > 00 00 32 E4 A3 01 00 00 
{307} normal block at 0x000001A3E3CB7B10, 8 bytes long.
 Data: < j      > 20 6A CB E3 A3 01 00 00 
{298} normal block at 0x000001A3E3CA1DE0, 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 0x000001A3E3CB7D40, 16 bytes long.
 Data: <x               > 78 8B CB E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A3E3CB86F0, 16 bytes long.
 Data: <P               > 50 8B CB E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A3E3CB0120, 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 0x000001A3E3CB7CF0, 16 bytes long.
 Data: <(               > 28 8B CB E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A3E3CB7FC0, 16 bytes long.
 Data: <                > 00 8B CB E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A3E3CB79D0, 16 bytes long.
 Data: <                > D8 8A CB E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A3E3CB7C50, 16 bytes long.
 Data: <                > B0 8A CB E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A3E3CB71D0, 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 0x000001A3E3CB7F70, 16 bytes long.
 Data: <(               > 28 F7 C9 E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A3E3CB0300, 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 0x000001A3E3CB8560, 16 bytes long.
 Data: <                > 00 F7 C9 E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A3E3CB7AC0, 16 bytes long.
 Data: <                > D8 F6 C9 E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A3E3CB86A0, 16 bytes long.
 Data: <                > B0 F6 C9 E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A3E3CB8650, 16 bytes long.
 Data: <                > 88 F6 C9 E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A3E3CB87E0, 16 bytes long.
 Data: <`               > 60 F6 C9 E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A3E3CB7890, 16 bytes long.
 Data: <8               > 38 F6 C9 E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A3E3CB0240, 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 0x000001A3E3CB7DE0, 16 bytes long.
 Data: <                > 10 F6 C9 E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A3E3C9F610, 320 bytes long.
 Data: < }      @       > E0 7D CB E3 A3 01 00 00 40 02 CB E3 A3 01 00 00 
{277} normal block at 0x000001A3E3CB7C00, 16 bytes long.
 Data: <                > 90 8A CB E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A3E3CB7F20, 16 bytes long.
 Data: <h               > 68 8A CB E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A3E3CB08A0, 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 0x000001A3E3CB8790, 16 bytes long.
 Data: <@               > 40 8A CB E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A3E3CB06C0, 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 0x000001A3E3CB8420, 16 bytes long.
 Data: <                > 88 89 CB E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A3E3CB82E0, 16 bytes long.
 Data: <`               > 60 89 CB E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A3E3CB7A20, 16 bytes long.
 Data: <8               > 38 89 CB E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A3E3CB83D0, 16 bytes long.
 Data: <                > 10 89 CB E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A3E3CB8600, 16 bytes long.
 Data: <                > E8 88 CB E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A3E3CB8100, 16 bytes long.
 Data: <                > C0 88 CB E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A3E3CB8470, 16 bytes long.
 Data: < r              > B0 72 CB E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A3E3CB72B0, 40 bytes long.
 Data: <p               > 70 84 CB E3 A3 01 00 00 20 C6 C9 E3 A3 01 00 00 
{263} normal block at 0x000001A3E3CB84C0, 16 bytes long.
 Data: <                > A0 88 CB E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A3E3CB81A0, 16 bytes long.
 Data: <x               > 78 88 CB E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A3E3CB04E0, 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 0x000001A3E3CB7B60, 16 bytes long.
 Data: <P               > 50 88 CB E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A3E3CB8850, 992 bytes long.
 Data: <`{              > 60 7B CB E3 A3 01 00 00 E0 04 CB E3 A3 01 00 00 
{95} normal block at 0x000001A3E3CB03C0, 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 0x000001A3E3CAE200, 16 bytes long.
 Data: <                > B0 C5 C9 E3 A3 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A3E3C9C5B0, 40 bytes long.
 Data: <                > 00 E2 CA E3 A3 01 00 00 C0 03 CB E3 A3 01 00 00 
{72} normal block at 0x000001A3E3CAD710, 16 bytes long.
 Data: <  Sn            > 80 EA 53 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A3E3CADA30, 16 bytes long.
 Data: <@ Sn            > 40 E9 53 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A3E3CADAD0, 16 bytes long.
 Data: < WPn            > F8 57 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A3E3CAE610, 16 bytes long.
 Data: < WPn            > D8 57 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A3E3CADFD0, 16 bytes long.
 Data: <P Pn            > 50 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A3E3CAE520, 16 bytes long.
 Data: <0 Pn            > 30 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A3E3CAE110, 16 bytes long.
 Data: <  Pn            > E0 02 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A3E3CADDA0, 16 bytes long.
 Data: <  Pn            > 10 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A3E3CAE660, 16 bytes long.
 Data: <p Pn            > 70 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A3E3CAE5C0, 16 bytes long.
 Data: <  Nn            > 18 C0 4E 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>