Task 38582715
| Name | HIF2A_A12_A02_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND1131_0 |
| Workunit | 31546983 |
| Created | 13 Dec 2025, 10:19:53 UTC |
| Sent | 13 Dec 2025, 10:20:09 UTC |
| Report deadline | 18 Dec 2025, 10:20:09 UTC |
| Received | 14 Dec 2025, 5:00:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 550821 |
| Run time | 3 hours 11 min 38 sec |
| CPU time | 2 hours 53 min 8 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 30,741.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 463.14 MB |
| Peak swap size | 6.54 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:23:25 (30872): wrapper (7.9.26016): starting
05:23:25 (30872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02_equil.pdb
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02_mdlambda.pdb
QB_A12_A02_min.pdb
QB_A12_A02_npt.pdb
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
QB_A12_A02_therm.pdb
run.bat
run.sh
05:23:26 (30872): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:23:26 (30872): 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) : {3835121} normal block at 0x0000021ECFE3DF90, 8 bytes long.
Data: < > 00 00 E0 CF 1E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000021ECFE2D890, 1080 bytes long.
Data: <PZ > 50 5A 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000021ECFE30C90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
05:44:20 (23524): wrapper (7.9.26016): starting
05:44:20 (23524): 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) : {1465} normal block at 0x000001D3C2C76650, 8 bytes long.
Data: < > 00 00 17 C3 D3 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001D3C2C76CC0, 1080 bytes long.
Data: <`j > 60 6A 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
21:00:00 (25016): wrapper (7.9.26016): starting
21:00:00 (25016): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
00:00:15 (25016): C:/Windows/system32/cmd.exe exited; CPU time 9378.109375
00:00:15 (25016): 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: 187795814 bytes.
Dumping objects ->
{1553} normal block at 0x0000016B75B85380, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1542} normal block at 0x0000016B75B84DD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x0000016B75B84CF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1520} normal block at 0x0000016B75B84F90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1509} normal block at 0x0000016B75B84F20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1478} normal block at 0x0000016B75B6F440, 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) : {1465} normal block at 0x0000016B75B86210, 8 bytes long.
Data: < uk > 00 00 FE 75 6B 01 00 00
{307} normal block at 0x0000016B75B85F40, 8 bytes long.
Data: < l uk > E0 6C B8 75 6B 01 00 00
{298} normal block at 0x0000016B75B72170, 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 0x0000016B75B85C70, 16 bytes long.
Data: < k uk > E8 6B B8 75 6B 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000016B75B85BD0, 16 bytes long.
Data: < k uk > C0 6B B8 75 6B 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000016B75B80040, 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 0x0000016B75B85950, 16 bytes long.
Data: < k uk > 98 6B B8 75 6B 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000016B75B85E50, 16 bytes long.
Data: <pk uk > 70 6B B8 75 6B 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000016B75B864E0, 16 bytes long.
Data: <Hk uk > 48 6B B8 75 6B 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000016B75B85D60, 16 bytes long.
Data: < k uk > 20 6B B8 75 6B 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000016B75B853F0, 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 0x0000016B75B86490, 16 bytes long.
Data: < uk > D8 08 B7 75 6B 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000016B75B7FB00, 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 0x0000016B75B85900, 16 bytes long.
Data: < uk > B0 08 B7 75 6B 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000016B75B86800, 16 bytes long.
Data: < uk > 88 08 B7 75 6B 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000016B75B86850, 16 bytes long.
Data: <` uk > 60 08 B7 75 6B 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000016B75B86080, 16 bytes long.
Data: <8 uk > 38 08 B7 75 6B 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000016B75B86670, 16 bytes long.
Data: < uk > 10 08 B7 75 6B 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000016B75B86620, 16 bytes long.
Data: < uk > E8 07 B7 75 6B 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000016B75B7F740, 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 0x0000016B75B859A0, 16 bytes long.
Data: < uk > C0 07 B7 75 6B 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000016B75B707C0, 320 bytes long.
Data: < Y uk @ uk > A0 59 B8 75 6B 01 00 00 40 F7 B7 75 6B 01 00 00
{277} normal block at 0x0000016B75B863F0, 16 bytes long.
Data: < k uk > 00 6B B8 75 6B 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000016B75B85FE0, 16 bytes long.
Data: < j uk > D8 6A B8 75 6B 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000016B75B7FE00, 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 0x0000016B75B861C0, 16 bytes long.
Data: < j uk > B0 6A B8 75 6B 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000016B75B7FE60, 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 0x0000016B75B86710, 16 bytes long.
Data: < i uk > F8 69 B8 75 6B 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000016B75B86030, 16 bytes long.
Data: < i uk > D0 69 B8 75 6B 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000016B75B85C20, 16 bytes long.
Data: < i uk > A8 69 B8 75 6B 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000016B75B867B0, 16 bytes long.
Data: < i uk > 80 69 B8 75 6B 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000016B75B85B30, 16 bytes long.
Data: <Xi uk > 58 69 B8 75 6B 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000016B75B86350, 16 bytes long.
Data: <0i uk > 30 69 B8 75 6B 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000016B75B86300, 16 bytes long.
Data: < N uk > B0 4E B8 75 6B 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000016B75B84EB0, 40 bytes long.
Data: < c uk @ uk > 00 63 B8 75 6B 01 00 00 40 F4 B6 75 6B 01 00 00
{263} normal block at 0x0000016B75B86260, 16 bytes long.
Data: < i uk > 10 69 B8 75 6B 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000016B75B86440, 16 bytes long.
Data: < h uk > E8 68 B8 75 6B 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000016B75B80340, 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 0x0000016B75B85EF0, 16 bytes long.
Data: < h uk > C0 68 B8 75 6B 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000016B75B868C0, 992 bytes long.
Data: < ^ uk @ uk > F0 5E B8 75 6B 01 00 00 40 03 B8 75 6B 01 00 00
{95} normal block at 0x0000016B75B7FEC0, 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 0x0000016B75B7D680, 16 bytes long.
Data: <pP uk > 70 50 B8 75 6B 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000016B75B85070, 40 bytes long.
Data: < uk uk > 80 D6 B7 75 6B 01 00 00 C0 FE B7 75 6B 01 00 00
{72} normal block at 0x0000016B75B7D900, 16 bytes long.
Data: < > 80 EA D5 12 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000016B75B7DA40, 16 bytes long.
Data: <@ > 40 E9 D5 12 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000016B75B7DBD0, 16 bytes long.
Data: < W > F8 57 D2 12 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000016B75B7D9F0, 16 bytes long.
Data: < W > D8 57 D2 12 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000016B75B7E0D0, 16 bytes long.
Data: <P > 50 04 D2 12 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000016B75B7D9A0, 16 bytes long.
Data: <0 > 30 04 D2 12 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000016B75B7D590, 16 bytes long.
Data: < > E0 02 D2 12 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000016B75B7E120, 16 bytes long.
Data: < > 10 04 D2 12 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000016B75B7D4A0, 16 bytes long.
Data: <p > 70 04 D2 12 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000016B75B7DD10, 16 bytes long.
Data: < > 18 C0 D0 12 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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