Task 38582080
| Name | HIF2A_A24_A13_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND5352_0 |
| Workunit | 31546449 |
| Created | 12 Dec 2025, 20:41:28 UTC |
| Sent | 12 Dec 2025, 20:41:37 UTC |
| Report deadline | 17 Dec 2025, 20:41:37 UTC |
| Received | 13 Dec 2025, 10:40:14 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 631341 |
| Run time | 3 hours 18 min 55 sec |
| CPU time | 3 hours 14 min 35 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,151.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 485.78 MB |
| Peak swap size | 14.07 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:47:32 (23052): wrapper (7.9.26016): starting
21:47:32 (23052): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A13_0.pdb
QB_A24_A13_0.xml
QB_A24_A13_equil.pdb
QB_A24_A13.inpcrd
QB_A24_A13_input.yaml
QB_A24_A13_mdlambda.pdb
QB_A24_A13_min.pdb
QB_A24_A13_npt.pdb
QB_A24_A13.pdb
QB_A24_A13.prmtop
QB_A24_A13_sys.xml
QB_A24_A13_therm.pdb
run.bat
run.sh
21:47:33 (23052): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:47:33 (23052): 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_GPUGRID\slots\1\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_GPUGRID\slots\1\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) : {3835225} normal block at 0x000001230A85DEC0, 8 bytes long.
Data: < # > 00 00 82 0A 23 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001230C7F3F30, 1080 bytes long.
Data: < ] > C0 5D 00 00 CD CD CD CD E8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001230A850F40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:51:39 (11452): wrapper (7.9.26016): starting
10:51:39 (11452): 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_GPUGRID\slots\1\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
11:39:41 (11452): C:/Windows/system32/cmd.exe exited; CPU time 2968.093750
11:39:41 (11452): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 bytes in 8 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: 61280332 bytes.
Dumping objects ->
{1660} normal block at 0x000002297EE9D5F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1649} normal block at 0x000002297EEB54B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1638} normal block at 0x000002297EEB5980, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1627} normal block at 0x000002297EEB56E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1616} normal block at 0x000002297EEB5590, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1585} normal block at 0x000002297EE9D570, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1574} normal block at 0x000002297EE9C3B0, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1571} normal block at 0x000002297EEB6610, 8 bytes long.
Data: < E ) > 00 00 45 7F 29 02 00 00
{941} normal block at 0x000002297EE9E630, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x000002297EEB6480, 8 bytes long.
Data: < L ~) > 20 4C EB 7E 29 02 00 00
{296} normal block at 0x000002297EEA26D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000002297EEB5FD0, 16 bytes long.
Data: <xq ~) > 78 71 EB 7E 29 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002297EEB61B0, 16 bytes long.
Data: <Pq ~) > 50 71 EB 7E 29 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002297EEAF8A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000002297EEB6D90, 16 bytes long.
Data: <(q ~) > 28 71 EB 7E 29 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002297EEB6160, 16 bytes long.
Data: < q ~) > 00 71 EB 7E 29 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002297EEB6660, 16 bytes long.
Data: < p ~) > D8 70 EB 7E 29 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002297EEB6C00, 16 bytes long.
Data: < p ~) > B0 70 EB 7E 29 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002297EEB5830, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000002297EEB6D40, 16 bytes long.
Data: <h ~) > 68 C8 E9 7E 29 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002297EEB0380, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002297EEB63E0, 16 bytes long.
Data: <@ ~) > 40 C8 E9 7E 29 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002297EEB6BB0, 16 bytes long.
Data: < ~) > 18 C8 E9 7E 29 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002297EEB6B60, 16 bytes long.
Data: < ~) > F0 C7 E9 7E 29 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002297EEB6980, 16 bytes long.
Data: < ~) > C8 C7 E9 7E 29 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002297EEB6B10, 16 bytes long.
Data: < ~) > A0 C7 E9 7E 29 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002297EEB6CF0, 16 bytes long.
Data: <x ~) > 78 C7 E9 7E 29 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002297EEAF960, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{277} normal block at 0x000002297EEB6890, 16 bytes long.
Data: <P ~) > 50 C7 E9 7E 29 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002297EE9C750, 320 bytes long.
Data: < h ~) ` ~) > 90 68 EB 7E 29 02 00 00 60 F9 EA 7E 29 02 00 00
{275} normal block at 0x000002297EEB67A0, 16 bytes long.
Data: < p ~) > 90 70 EB 7E 29 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002297EEB6A70, 16 bytes long.
Data: <hp ~) > 68 70 EB 7E 29 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002297EEAF7E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000002297EEB6430, 16 bytes long.
Data: <@p ~) > 40 70 EB 7E 29 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002297EEB0320, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000002297EEB68E0, 16 bytes long.
Data: < o ~) > 88 6F EB 7E 29 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002297EEB6AC0, 16 bytes long.
Data: <`o ~) > 60 6F EB 7E 29 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002297EEB6110, 16 bytes long.
Data: <8o ~) > 38 6F EB 7E 29 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002297EEB6520, 16 bytes long.
Data: < o ~) > 10 6F EB 7E 29 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002297EEB6930, 16 bytes long.
Data: < n ~) > E8 6E EB 7E 29 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002297EEB6A20, 16 bytes long.
Data: < n ~) > C0 6E EB 7E 29 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002297EEB6340, 16 bytes long.
Data: < Y ~) > 10 59 EB 7E 29 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002297EEB5910, 40 bytes long.
Data: <@c ~) p ~) > 40 63 EB 7E 29 02 00 00 70 D5 E9 7E 29 02 00 00
{261} normal block at 0x000002297EEB6750, 16 bytes long.
Data: < n ~) > A0 6E EB 7E 29 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002297EEB6200, 16 bytes long.
Data: <xn ~) > 78 6E EB 7E 29 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002297EEB0560, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002297EEB6840, 16 bytes long.
Data: <Pn ~) > 50 6E EB 7E 29 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002297EEB6E50, 992 bytes long.
Data: <@h ~) ` ~) > 40 68 EB 7E 29 02 00 00 60 05 EB 7E 29 02 00 00
{93} normal block at 0x000002297EEB00E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002297EEADE00, 16 bytes long.
Data: <P ~) > 50 F1 E9 7E 29 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002297EE9F150, 40 bytes long.
Data: < ~) ~) > 00 DE EA 7E 29 02 00 00 E0 00 EB 7E 29 02 00 00
{70} normal block at 0x000002297EEADFE0, 16 bytes long.
Data: < > 80 EA C2 FA F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002297EEAD720, 16 bytes long.
Data: <@ > 40 E9 C2 FA F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002297EEADEA0, 16 bytes long.
Data: < W > F8 57 BF FA F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002297EEAD860, 16 bytes long.
Data: < W > D8 57 BF FA F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002297EEAD680, 16 bytes long.
Data: <P > 50 04 BF FA F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002297EEAD630, 16 bytes long.
Data: <0 > 30 04 BF FA F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002297EEADDB0, 16 bytes long.
Data: < > E0 02 BF FA F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002297EEAD5E0, 16 bytes long.
Data: < > 10 04 BF FA F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002297EEAE260, 16 bytes long.
Data: <p > 70 04 BF FA F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002297EEADBD0, 16 bytes long.
Data: < > 18 C0 BD FA F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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