Task 38581499
| Name | HIF2A_A32_A23_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND5573_0 |
| Workunit | 31546020 |
| Created | 12 Dec 2025, 10:50:15 UTC |
| Sent | 12 Dec 2025, 10:50:46 UTC |
| Report deadline | 17 Dec 2025, 10:50:46 UTC |
| Received | 17 Dec 2025, 18:00:39 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628831 |
| Run time | 6 hours 45 min 48 sec |
| CPU time | 6 hours 13 min 33 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 5,308.93 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 456.10 MB |
| Peak swap size | 12.46 GB |
| Peak disk usage | 4.31 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:43:04 (245924): wrapper (7.9.26016): starting
17:43:04 (245924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23_equil.pdb
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23_mdlambda.pdb
QB_A32_A23_min.pdb
QB_A32_A23_npt.pdb
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
QB_A32_A23_therm.pdb
run.bat
run.sh
17:43:06 (245924): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:43:06 (245924): 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\2\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\2\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.
12:03:26 (40032): wrapper (7.9.26016): starting
12:03:26 (40032): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849967} normal block at 0x00000170AB84DAB0, 8 bytes long.
Data: < p > 00 00 DE AB 70 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x00000170AB91EAD0, 1080 bytes long.
Data: <hv > 68 76 00 00 CD CD CD CD EC 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000170AB831550, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:54:48 (30908): wrapper (7.9.26016): starting
12:54:49 (30908): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849967} normal block at 0x000002645F7BC630, 8 bytes long.
Data: < Ead > 00 00 45 61 64 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x000002645F79D760, 1080 bytes long.
Data: < F > 10 46 00 00 CD CD CD CD D8 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002645F7A1190, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:13:49 (34480): wrapper (7.9.26016): starting
13:13:49 (34480): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849967} normal block at 0x000001EEB5C6C810, 8 bytes long.
Data: < > 00 00 0A B6 EE 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x000001EEB5C4D760, 1080 bytes long.
Data: < d > 84 64 00 00 CD CD CD CD B0 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001EEB5C51050, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:03:26 (39616): wrapper (7.9.26016): starting
16:03:26 (39616): 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\2\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
19:48:51 (39616): C:/Windows/system32/cmd.exe exited; CPU time 13205.500000
19:48:51 (39616): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 226387313 bytes.
Dumping objects ->
{3850056} normal block at 0x0000026162F5F200, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850045} normal block at 0x0000026162F5F820, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850034} normal block at 0x0000026162F5EE10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850023} normal block at 0x0000026162F5F120, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850012} normal block at 0x0000026162F5EEF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849981} normal block at 0x0000026162F75790, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849970} normal block at 0x00000261654FB9C0, 85 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) : {3849967} normal block at 0x0000026162F5CA90, 8 bytes long.
Data: < òba > 00 00 F2 62 61 02 00 00
{3849300} normal block at 0x00000261654FCC80, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848650} normal block at 0x0000026162F5BFF0, 8 bytes long.
Data: <`×óba > 60 D7 F3 62 61 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000026162F41190, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000026162F41A00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000026162F5C770, 16 bytes long.
Data: <x¼õba > 78 BC F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000026162F5C810, 16 bytes long.
Data: <P¼õba > 50 BC F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000026162F562A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000026162F5BFA0, 16 bytes long.
Data: <(¼õba > 28 BC F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026162F5C590, 16 bytes long.
Data: < ¼õba > 00 BC F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026162F5C4A0, 16 bytes long.
Data: <Ø»õba > D8 BB F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026162F5C0E0, 16 bytes long.
Data: <°»õba > B0 BB F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026162F54B60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000026162F58900, 16 bytes long.
Data: <Xµõba > 58 B5 F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026162F55DC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000026162F586D0, 16 bytes long.
Data: <0µõba > 30 B5 F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026162F584A0, 16 bytes long.
Data: < µõba > 08 B5 F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026162F57D70, 16 bytes long.
Data: <à´õba > E0 B4 F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026162F57AF0, 16 bytes long.
Data: <¸´õba > B8 B4 F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026162F58360, 16 bytes long.
Data: < ´õba > 90 B4 F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026162F58450, 16 bytes long.
Data: <h´õba > 68 B4 F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026162F55B20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000026162F57BE0, 16 bytes long.
Data: <@´õba > 40 B4 F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026162F5B440, 320 bytes long.
Data: <à{õba [õba > E0 7B F5 62 61 02 00 00 20 5B F5 62 61 02 00 00
{279} normal block at 0x0000026162F581D0, 16 bytes long.
Data: < »õba > 90 BB F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026162F580E0, 16 bytes long.
Data: <h»õba > 68 BB F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026162F55CA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000026162F58090, 16 bytes long.
Data: <@»õba > 40 BB F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026162F56000, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000026162F57AA0, 16 bytes long.
Data: < ºõba > 88 BA F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026162F57A50, 16 bytes long.
Data: <`ºõba > 60 BA F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026162F58860, 16 bytes long.
Data: <8ºõba > 38 BA F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026162F58310, 16 bytes long.
Data: < ºõba > 10 BA F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026162F587C0, 16 bytes long.
Data: <è¹õba > E8 B9 F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026162F58770, 16 bytes long.
Data: <À¹õba > C0 B9 F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026162F589A0, 16 bytes long.
Data: <pGõba > 70 47 F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026162F54770, 40 bytes long.
Data: < ‰õba W÷ba > A0 89 F5 62 61 02 00 00 90 57 F7 62 61 02 00 00
{265} normal block at 0x0000026162F57EB0, 16 bytes long.
Data: < ¹õba > A0 B9 F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026162F58270, 16 bytes long.
Data: <x¹õba > 78 B9 F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026162F56420, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000026162F582C0, 16 bytes long.
Data: <P¹õba > 50 B9 F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026162F5B950, 992 bytes long.
Data: <À‚õba dõba > C0 82 F5 62 61 02 00 00 20 64 F5 62 61 02 00 00
{97} normal block at 0x0000026162F56360, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000026162F585E0, 16 bytes long.
Data: <ðJõba > F0 4A F5 62 61 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000026162F54AF0, 40 bytes long.
Data: <à…õba `cõba > E0 85 F5 62 61 02 00 00 60 63 F5 62 61 02 00 00
{74} normal block at 0x0000026162F57B40, 16 bytes long.
Data: < ê† ö > 80 EA 86 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000026162F57FF0, 16 bytes long.
Data: <@é† ö > 40 E9 86 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000026162F57F00, 16 bytes long.
Data: <øWƒ ö > F8 57 83 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000026162F57C30, 16 bytes long.
Data: <ØWƒ ö > D8 57 83 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000026162F57DC0, 16 bytes long.
Data: <P ƒ ö > 50 04 83 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026162F57F50, 16 bytes long.
Data: <0 ƒ ö > 30 04 83 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026162F57B90, 16 bytes long.
Data: <à ƒ ö > E0 02 83 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026162F57D20, 16 bytes long.
Data: < ƒ ö > 10 04 83 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026162F57FA0, 16 bytes long.
Data: <p ƒ ö > 70 04 83 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026162F4D340, 16 bytes long.
Data: < À ö > 18 C0 81 1A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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