Task 38641519

Name tnks2_A04_A22_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND7174_1
Workunit 31588665
Created 2 May 2026, 19:49:08 UTC
Sent 2 May 2026, 19:49:13 UTC
Report deadline 7 May 2026, 19:49:13 UTC
Received 9 May 2026, 21:29:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647893
Run time 4 hours 35 min 57 sec
CPU time 4 hours 19 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,119.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 513.48 MB
Peak swap size 11.11 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:04:37 (13108): wrapper (7.9.26016): starting
16:04:37 (13108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A22_0.pdb
QB_A04_A22_0.xml
QB_A04_A22.inpcrd
QB_A04_A22_input.yaml
QB_A04_A22.pdb
QB_A04_A22.prmtop
QB_A04_A22_sys.xml
run.bat
run.sh
16:04:38 (13108): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:04:38 (13108): 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\18\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\18\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) : {3835157} normal block at 0x000001D8FA73E830, 8 bytes long.
 Data: <        > 00 00 C1 FA D8 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001D8FA76B0D0, 1080 bytes long.
 Data: < 6              > BC 36 00 00 CD CD CD CD C8 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D8FA740DA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:58:31 (43732): wrapper (7.9.26016): starting
17:58:31 (43732): 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\18\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1503} normal block at 0x0000025A9E0855F0, 8 bytes long.
 Data: <    Z   > 00 00 FF 9D 5A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000025A9E086890, 1080 bytes long.
 Data: <        D       > 94 BE 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
18:20:05 (46296): wrapper (7.9.26016): starting
18:20:05 (46296): 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\18\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1503} normal block at 0x000001976CFA7A50, 8 bytes long.
 Data: <   l    > 00 00 F3 6C 97 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001976CFA8750, 1080 bytes long.
 Data: < V      D       > 08 56 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
11:44:37 (10548): wrapper (7.9.26016): starting
11:44:37 (10548): 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\18\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1504} normal block at 0x000001A870406020, 8 bytes long.
 Data: <  9p    > 00 00 39 70 A8 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001A870406690, 1080 bytes long.
 Data: <        D       > 08 A9 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
12:48:21 (31936): wrapper (7.9.26016): starting
12:48:21 (31936): 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\18\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
14:49:43 (31936): C:/Windows/system32/cmd.exe exited; CPU time 6807.109375
14:49:43 (31936): 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: 166196937 bytes.
Dumping objects ->
{1592} normal block at 0x0000023D7F0F5C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1581} normal block at 0x0000023D7F0F57D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1570} normal block at 0x0000023D7F0F5920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1559} normal block at 0x0000023D7F0F5D80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1548} normal block at 0x0000023D7F0F5760, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1517} normal block at 0x0000023D7F0DC600, 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) : {1504} normal block at 0x0000023D7F0F6BC0, 8 bytes long.
 Data: <  \ =   > 00 00 5C 7F 3D 02 00 00 
{306} normal block at 0x0000023D7F0F6210, 8 bytes long.
 Data: <Pu  =   > 50 75 0F 7F 3D 02 00 00 
{297} normal block at 0x0000023D7F0DEE80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000023D7F0F6F80, 16 bytes long.
 Data: <Xt  =           > 58 74 0F 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023D7F0F61C0, 16 bytes long.
 Data: <0t  =           > 30 74 0F 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023D7F0F0990, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000023D7F0F6760, 16 bytes long.
 Data: < t  =           > 08 74 0F 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023D7F0F6B70, 16 bytes long.
 Data: < s  =           > E0 73 0F 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023D7F0F6A30, 16 bytes long.
 Data: < s  =           > B8 73 0F 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023D7F0F6F30, 16 bytes long.
 Data: < s  =           > 90 73 0F 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023D7F0F5A00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000023D7F0F6850, 16 bytes long.
 Data: <x   =           > 78 F0 0E 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023D7F0F06F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000023D7F0F6D50, 16 bytes long.
 Data: <P   =           > 50 F0 0E 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023D7F0F6C10, 16 bytes long.
 Data: <(   =           > 28 F0 0E 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023D7F0F70C0, 16 bytes long.
 Data: <    =           > 00 F0 0E 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023D7F0F65D0, 16 bytes long.
 Data: <    =           > D8 EF 0E 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023D7F0F7070, 16 bytes long.
 Data: <    =           > B0 EF 0E 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023D7F0F66C0, 16 bytes long.
 Data: <    =           > 88 EF 0E 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023D7F0F0330, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000023D7F0F6D00, 16 bytes long.
 Data: <`   =           > 60 EF 0E 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023D7F0EEF60, 320 bytes long.
 Data: < m  =   0   =   > 00 6D 0F 7F 3D 02 00 00 30 03 0F 7F 3D 02 00 00 
{276} normal block at 0x0000023D7F0F69E0, 16 bytes long.
 Data: <ps  =           > 70 73 0F 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023D7F0F67B0, 16 bytes long.
 Data: <Hs  =           > 48 73 0F 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023D7F0F02D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000023D7F0F6260, 16 bytes long.
 Data: < s  =           > 20 73 0F 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023D7F0F0570, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000023D7F0F6170, 16 bytes long.
 Data: <hr  =           > 68 72 0F 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023D7F0F6440, 16 bytes long.
 Data: <@r  =           > 40 72 0F 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023D7F0F63F0, 16 bytes long.
 Data: < r  =           > 18 72 0F 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023D7F0F6CB0, 16 bytes long.
 Data: < q  =           > F0 71 0F 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023D7F0F6B20, 16 bytes long.
 Data: < q  =           > C8 71 0F 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023D7F0F6FD0, 16 bytes long.
 Data: < q  =           > A0 71 0F 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023D7F0F6800, 16 bytes long.
 Data: < Y  =           > 90 59 0F 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023D7F0F5990, 40 bytes long.
 Data: < h  =       =   > 00 68 0F 7F 3D 02 00 00 00 C6 0D 7F 3D 02 00 00 
{262} normal block at 0x0000023D7F0F6710, 16 bytes long.
 Data: < q  =           > 80 71 0F 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023D7F0F6EE0, 16 bytes long.
 Data: <Xq  =           > 58 71 0F 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023D7F0F0390, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000023D7F0F6AD0, 16 bytes long.
 Data: <0q  =           > 30 71 0F 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023D7F0F7130, 992 bytes long.
 Data: < j  =       =   > D0 6A 0F 7F 3D 02 00 00 90 03 0F 7F 3D 02 00 00 
{94} normal block at 0x0000023D7F0F10B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000023D7F0EF9A0, 16 bytes long.
 Data: < X  =           > B0 58 0F 7F 3D 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000023D7F0F58B0, 40 bytes long.
 Data: <    =       =   > A0 F9 0E 7F 3D 02 00 00 B0 10 0F 7F 3D 02 00 00 
{71} normal block at 0x0000023D7F0EFFE0, 16 bytes long.
 Data: <  D             > 80 EA 44 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023D7F0EFE50, 16 bytes long.
 Data: <@ D             > 40 E9 44 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023D7F0EF900, 16 bytes long.
 Data: < WA             > F8 57 41 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023D7F0EF4F0, 16 bytes long.
 Data: < WA             > D8 57 41 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023D7F0EF310, 16 bytes long.
 Data: <P A             > 50 04 41 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023D7F0EF400, 16 bytes long.
 Data: <0 A             > 30 04 41 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023D7F0EFA40, 16 bytes long.
 Data: <  A             > E0 02 41 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023D7F0EFB30, 16 bytes long.
 Data: <  A             > 10 04 41 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023D7F0F0030, 16 bytes long.
 Data: <p A             > 70 04 41 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023D7F0F00D0, 16 bytes long.
 Data: <  ?             > 18 C0 3F 01 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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