Task 38625770
| Name | PTP1B_A07_A23_r0_1-QUICO_ATM_OpenFF23_NAGL_PTP1B-1-6-RND2280_0 |
| Workunit | 31575925 |
| Created | 24 Apr 2026, 0:54:00 UTC |
| Sent | 24 Apr 2026, 0:54:05 UTC |
| Report deadline | 29 Apr 2026, 0:54:05 UTC |
| Received | 24 Apr 2026, 9:18:45 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 640564 |
| Run time | 5 hours 12 min 34 sec |
| CPU time | 5 hours 12 min 34 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 | 547.64 MB |
| Peak swap size | 3.60 GB |
| Peak disk usage | 3.00 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:19:04 (47160): wrapper (7.9.26016): starting
21:19:04 (47160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A23_0.pdb
QB_A07_A23_0.xml
QB_A07_A23.inpcrd
QB_A07_A23_input.yaml
QB_A07_A23.pdb
QB_A07_A23.prmtop
QB_A07_A23_sys.xml
run.bat
run.sh
21:19:19 (47160): Library/usr/bin/tar.exe exited; CPU time 0.140625
21:19:19 (47160): 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\4\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\4\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 0x0000022FDDD59670, 8 bytes long.
Data: < i / > 00 00 69 DF 2F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000022FDF8AB430, 1080 bytes long.
Data: <h: 0 > 68 3A 00 00 CD CD CD CD 30 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000022FDDD634E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:56:53 (27864): wrapper (7.9.26016): starting
23:56:53 (27864): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
05:18:08 (27864): C:/Windows/system32/cmd.exe exited; CPU time 18749.390625
05:18:08 (27864): 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: 332049000 bytes.
Dumping objects ->
{1547} normal block at 0x000001D3B4EEDD30, 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 0x000001D3B4EEDCC0, 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 0x000001D3B4EED9B0, 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 0x000001D3B4EEDC50, 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 0x000001D3B4EEDB00, 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 0x000001D3B4EDBEC0, 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 0x000001D3B4EF1960, 8 bytes long.
Data: < > 00 00 8D B6 D3 01 00 00
{303} normal block at 0x000001D3B4EF1DC0, 8 bytes long.
Data: < > > D0 3E EF B4 D3 01 00 00
{294} normal block at 0x000001D3B4ED60F0, 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 0x000001D3B4EF1820, 16 bytes long.
Data: < = > D8 3D EF B4 D3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D3B4EF1C30, 16 bytes long.
Data: < = > B0 3D EF B4 D3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D3B4EEBFF0, 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 0x000001D3B4EF1F00, 16 bytes long.
Data: < = > 88 3D EF B4 D3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D3B4EF17D0, 16 bytes long.
Data: <`= > 60 3D EF B4 D3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D3B4EF1D70, 16 bytes long.
Data: <8= > 38 3D EF B4 D3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D3B4EF1EB0, 16 bytes long.
Data: < = > 10 3D EF B4 D3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D3B4EED940, 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 0x000001D3B4EF18C0, 16 bytes long.
Data: < ` > 88 60 ED B4 D3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D3B4EEBE70, 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 0x000001D3B4EF1B40, 16 bytes long.
Data: <`` > 60 60 ED B4 D3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D3B4EF1E10, 16 bytes long.
Data: <8` > 38 60 ED B4 D3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D3B4EF2310, 16 bytes long.
Data: < ` > 10 60 ED B4 D3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D3B4EF20E0, 16 bytes long.
Data: < _ > E8 5F ED B4 D3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D3B4EF1780, 16 bytes long.
Data: < _ > C0 5F ED B4 D3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D3B4EF1910, 16 bytes long.
Data: < _ > 98 5F ED B4 D3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D3B4EEBCF0, 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 0x000001D3B4EF16E0, 16 bytes long.
Data: <p_ > 70 5F ED B4 D3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D3B4ED5F70, 320 bytes long.
Data: < > E0 16 EF B4 D3 01 00 00 F0 BC EE B4 D3 01 00 00
{273} normal block at 0x000001D3B4EF2630, 16 bytes long.
Data: < < > F0 3C EF B4 D3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D3B4EF1BE0, 16 bytes long.
Data: < < > C8 3C EF B4 D3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D3B4EEC0B0, 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 0x000001D3B4EF2360, 16 bytes long.
Data: < < > A0 3C EF B4 D3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D3B4EEBE10, 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 0x000001D3B4EF25E0, 16 bytes long.
Data: < ; > E8 3B EF B4 D3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D3B4EF1AF0, 16 bytes long.
Data: < ; > C0 3B EF B4 D3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D3B4EF1F50, 16 bytes long.
Data: < ; > 98 3B EF B4 D3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D3B4EF1D20, 16 bytes long.
Data: <p; > 70 3B EF B4 D3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D3B4EF1870, 16 bytes long.
Data: <H; > 48 3B EF B4 D3 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D3B4EF1B90, 16 bytes long.
Data: < ; > 20 3B EF B4 D3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D3B4EF1A50, 16 bytes long.
Data: < > E0 DB EE B4 D3 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D3B4EEDBE0, 40 bytes long.
Data: <P > 50 1A EF B4 D3 01 00 00 C0 BE ED B4 D3 01 00 00
{259} normal block at 0x000001D3B4EF2590, 16 bytes long.
Data: < ; > 00 3B EF B4 D3 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D3B4EF2400, 16 bytes long.
Data: < : > D8 3A EF B4 D3 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D3B4EEBDB0, 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 0x000001D3B4EF1AA0, 16 bytes long.
Data: < : > B0 3A EF B4 D3 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001D3B4EF3AB0, 992 bytes long.
Data: < > A0 1A EF B4 D3 01 00 00 B0 BD EE B4 D3 01 00 00
{91} normal block at 0x000001D3B4EEB6F0, 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 0x000001D3B4EE72F0, 16 bytes long.
Data: <p > 70 DB EE B4 D3 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001D3B4EEDB70, 40 bytes long.
Data: < r > F0 72 EE B4 D3 01 00 00 F0 B6 EE B4 D3 01 00 00
{68} normal block at 0x000001D3B4EE6990, 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 0x000001D3B4EE6CB0, 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 0x000001D3B4EE7250, 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 0x000001D3B4EE6B70, 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 0x000001D3B4EE71B0, 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 0x000001D3B4EE70C0, 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 0x000001D3B4EE7110, 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 0x000001D3B4EE7070, 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 0x000001D3B4EE7610, 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 0x000001D3B4EE6C60, 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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