Task 38627614

Name MCL1_RE_A24_A19_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND3773_0
Workunit 31577516
Created 24 Apr 2026, 12:32:29 UTC
Sent 24 Apr 2026, 12:38:15 UTC
Report deadline 29 Apr 2026, 12:38:15 UTC
Received 24 Apr 2026, 19:46:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640564
Run time 3 hours 49 min 33 sec
CPU time 3 hours 49 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,691.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 473.70 MB
Peak swap size 3.44 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:41:35 (44716): wrapper (7.9.26016): starting
08:41:35 (44716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A19_0.pdb
QB_A24_A19_0.xml
QB_A24_A19.inpcrd
QB_A24_A19_input.yaml
QB_A24_A19.pdb
QB_A24_A19.prmtop
QB_A24_A19_sys.xml
run.bat
run.sh
08:41:36 (44716): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:41:36 (44716): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835111} normal block at 0x0000028C9E486B00, 8 bytes long.
 Data: <        > 00 00 F7 9F 8C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000028CA01A2EE0, 1080 bytes long.
 Data: < f              > 8C 66 00 00 CD CD CD CD 10 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000028C9E490AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:07:08 (13088): wrapper (7.9.26016): starting
09:07:08 (13088): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1459} normal block at 0x0000029FAC912180, 8 bytes long.
 Data: <  !     > 00 00 21 AE 9F 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000029FAC9141E0, 1080 bytes long.
 Data: < }      L       > 98 7D 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
09:10:15 (884): wrapper (7.9.26016): starting
09:10:15 (884): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1459} normal block at 0x000001C5ADEA1E10, 8 bytes long.
 Data: <        > 00 00 8A AF C5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001C5ADEA3ED0, 1080 bytes long.
 Data: <h       (       > 68 86 00 00 CD CD CD CD 28 01 00 00 00 00 00 00 
Object dump complete.
09:22:07 (38792): wrapper (7.9.26016): starting
09:22:07 (38792): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1459} normal block at 0x000002573C5A2080, 8 bytes long.
 Data: <   =W   > 00 00 FA 3D 57 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000002573C5A41D0, 1080 bytes long.
 Data: <d       H       > 64 B8 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
09:26:16 (17356): wrapper (7.9.26016): starting
09:26:16 (17356): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1459} normal block at 0x00000267C4AC1A90, 8 bytes long.
 Data: <    g   > 00 00 A7 C4 67 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x00000267C4AC41D0, 1080 bytes long.
 Data: <(       L       > 28 0C 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
09:30:53 (17496): wrapper (7.9.26016): starting
09:30:53 (17496): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1459} normal block at 0x000001B734CB1B80, 8 bytes long.
 Data: <  i6    > 00 00 69 36 B7 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001B734CB4480, 1080 bytes long.
 Data: <|       H       > 7C 8A 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
10:33:06 (51756): wrapper (7.9.26016): starting
10:33:06 (51756): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1459} normal block at 0x000001B8833F2EE0, 8 bytes long.
 Data: <        > 00 00 D2 84 B8 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001B8833F4EB0, 1080 bytes long.
 Data: < Q      X       > D4 51 00 00 CD CD CD CD 58 00 00 00 00 00 00 00 
Object dump complete.
11:50:02 (25748): wrapper (7.9.26016): starting
11:50:02 (25748): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
15:45:32 (25748): C:/Windows/system32/cmd.exe exited; CPU time 13769.953125
15:45:32 (25748): 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: 242148304 bytes.
Dumping objects ->
{1547} normal block at 0x00000191347ADE10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1536} normal block at 0x00000191347ADB00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1525} normal block at 0x00000191347ADDA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1514} normal block at 0x00000191347ADFD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1503} normal block at 0x00000191347ADD30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1472} normal block at 0x00000191347AD590, 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) : {1459} normal block at 0x00000191347B4270, 8 bytes long.
 Data: <   6    > 00 00 08 36 91 01 00 00 
{303} normal block at 0x00000191347B3E10, 8 bytes long.
 Data: < _{4    > 90 5F 7B 34 91 01 00 00 
{294} normal block at 0x00000191347960F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000191347B3FF0, 16 bytes long.
 Data: < ^{4            > 98 5E 7B 34 91 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000191347B4540, 16 bytes long.
 Data: <p^{4            > 70 5E 7B 34 91 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000191347AC470, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000191347B4180, 16 bytes long.
 Data: <H^{4            > 48 5E 7B 34 91 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000191347B3C80, 16 bytes long.
 Data: < ^{4            > 20 5E 7B 34 91 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000191347B3C30, 16 bytes long.
 Data: < ]{4            > F8 5D 7B 34 91 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000191347B3BE0, 16 bytes long.
 Data: < ]{4            > D0 5D 7B 34 91 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000191347ADBE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000191347B3910, 16 bytes long.
 Data: < `y4            > 88 60 79 34 91 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000191347ABB70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000191347B4810, 16 bytes long.
 Data: <``y4            > 60 60 79 34 91 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000191347B46D0, 16 bytes long.
 Data: <8`y4            > 38 60 79 34 91 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000191347B4130, 16 bytes long.
 Data: < `y4            > 10 60 79 34 91 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000191347B41D0, 16 bytes long.
 Data: < _y4            > E8 5F 79 34 91 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000191347B4220, 16 bytes long.
 Data: < _y4            > C0 5F 79 34 91 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000191347B44F0, 16 bytes long.
 Data: < _y4            > 98 5F 79 34 91 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000191347AC350, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000191347B3AF0, 16 bytes long.
 Data: <p_y4            > 70 5F 79 34 91 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019134795F70, 320 bytes long.
 Data: < :{4    P z4    > F0 3A 7B 34 91 01 00 00 50 C3 7A 34 91 01 00 00 
{273} normal block at 0x00000191347B3EB0, 16 bytes long.
 Data: < ]{4            > B0 5D 7B 34 91 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000191347B4680, 16 bytes long.
 Data: < ]{4            > 88 5D 7B 34 91 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000191347ABD50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000191347B4770, 16 bytes long.
 Data: <`]{4            > 60 5D 7B 34 91 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000191347AC590, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000191347B3FA0, 16 bytes long.
 Data: < \{4            > A8 5C 7B 34 91 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000191347B4630, 16 bytes long.
 Data: < \{4            > 80 5C 7B 34 91 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000191347B3A50, 16 bytes long.
 Data: <X\{4            > 58 5C 7B 34 91 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000191347B4310, 16 bytes long.
 Data: <0\{4            > 30 5C 7B 34 91 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000191347B3AA0, 16 bytes long.
 Data: < \{4            > 08 5C 7B 34 91 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000191347B45E0, 16 bytes long.
 Data: < [{4            > E0 5B 7B 34 91 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000191347B4450, 16 bytes long.
 Data: <  z4            > 90 DA 7A 34 91 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000191347ADA90, 40 bytes long.
 Data: <PD{4      z4    > 50 44 7B 34 91 01 00 00 90 D5 7A 34 91 01 00 00 
{259} normal block at 0x00000191347B4590, 16 bytes long.
 Data: < [{4            > C0 5B 7B 34 91 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000191347B3F50, 16 bytes long.
 Data: < [{4            > 98 5B 7B 34 91 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000191347AC2F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000191347B40E0, 16 bytes long.
 Data: <p[{4            > 70 5B 7B 34 91 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000191347B5B70, 992 bytes long.
 Data: < @{4      z4    > E0 40 7B 34 91 01 00 00 F0 C2 7A 34 91 01 00 00 
{91} normal block at 0x00000191347ABCF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000191347A75D0, 16 bytes long.
 Data: <P z4            > 50 DC 7A 34 91 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000191347ADC50, 40 bytes long.
 Data: < uz4      z4    > D0 75 7A 34 91 01 00 00 F0 BC 7A 34 91 01 00 00 
{68} normal block at 0x00000191347A7080, 16 bytes long.
 Data: <  T:            > 80 EA 54 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000191347A6FE0, 16 bytes long.
 Data: <@ T:            > 40 E9 54 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000191347A7580, 16 bytes long.
 Data: < WQ:            > F8 57 51 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000191347A73F0, 16 bytes long.
 Data: < WQ:            > D8 57 51 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000191347A6D60, 16 bytes long.
 Data: <P Q:            > 50 04 51 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000191347A70D0, 16 bytes long.
 Data: <0 Q:            > 30 04 51 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000191347A7260, 16 bytes long.
 Data: <  Q:            > E0 02 51 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000191347A6F90, 16 bytes long.
 Data: <  Q:            > 10 04 51 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000191347A6E00, 16 bytes long.
 Data: <p Q:            > 70 04 51 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000191347A6BD0, 16 bytes long.
 Data: <  O:            > 18 C0 4F 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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