Task 38581511
| Name | HIF2A_A34_A01_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND0627_0 |
| Workunit | 31546031 |
| Created | 12 Dec 2025, 10:50:42 UTC |
| Sent | 12 Dec 2025, 10:50:46 UTC |
| Report deadline | 17 Dec 2025, 10:50:46 UTC |
| Received | 12 Dec 2025, 23:39:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628831 |
| Run time | 6 hours 24 min 38 sec |
| CPU time | 5 hours 44 min 1 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| 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 | 451.25 MB |
| Peak swap size | 12.44 GB |
| Peak disk usage | 4.32 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:29:02 (231224): wrapper (7.9.26016): starting
05:29:02 (231224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A01_0.pdb
QB_A34_A01_0.xml
QB_A34_A01_equil.pdb
QB_A34_A01.inpcrd
QB_A34_A01_input.yaml
QB_A34_A01_mdlambda.pdb
QB_A34_A01_min.pdb
QB_A34_A01_npt.pdb
QB_A34_A01.pdb
QB_A34_A01.prmtop
QB_A34_A01_sys.xml
QB_A34_A01_therm.pdb
run.bat
run.sh
05:29:04 (231224): Library/usr/bin/tar.exe exited; CPU time 0.031250
05:29:04 (231224): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835284} normal block at 0x00000153FAACCD10, 8 bytes long.
Data: < U S > 00 00 55 FC 53 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x00000153FAACE010, 1080 bytes long.
Data: < y > 00 79 03 00 CD CD CD CD F8 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000153FAAB15D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:52:42 (234716): wrapper (7.9.26016): starting
08:52:42 (234716): 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 0x0000024E4340ACF0, 8 bytes long.
Data: < CN > 00 00 86 43 4E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x0000024E433ED760, 1080 bytes long.
Data: < Z > E8 5A 03 00 CD CD CD CD EC 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000024E433F1050, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:59:52 (193444): wrapper (7.9.26016): starting
11:59:52 (193444): 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 0x000001CE3FF7AA90, 8 bytes long.
Data: < A > 00 00 AF 41 CE 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x000001CE3FF802D0, 1080 bytes long.
Data: < > 1C 9E 03 00 CD CD CD CD E0 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001CE3FF613B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:10:39 (238708): wrapper (7.9.26016): starting
13:10:40 (238708): 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 0x000001C6F5B8BFA0, 8 bytes long.
Data: < > 00 00 81 F7 C6 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x000001C6F5B6D760, 1080 bytes long.
Data: <</ > 3C 2F 03 00 CD CD CD CD E8 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001C6F5B70C90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:23:29 (221008): wrapper (7.9.26016): starting
15:23:29 (221008): 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
17:38:31 (221008): C:/Windows/system32/cmd.exe exited; CPU time 7840.843750
17:38:31 (221008): 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: 158735923 bytes.
Dumping objects ->
{3850055} normal block at 0x000002271945FC10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850044} normal block at 0x000002271945FAC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850033} normal block at 0x000002271945EE80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850022} normal block at 0x000002271945F200, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850011} normal block at 0x000002271945FBA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849980} normal block at 0x0000022719476690, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849969} normal block at 0x000002271BB8C1E0, 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) : {3849966} normal block at 0x000002271945BEB0, 8 bytes long.
Data: < ü ' > 00 00 FC 1A 27 02 00 00
{3849299} normal block at 0x000002271BB8B600, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848649} normal block at 0x000002271945CB30, 8 bytes long.
Data: <`×C ' > 60 D7 43 19 27 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000022719441550, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000022719442030, 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 0x000002271945C590, 16 bytes long.
Data: <x¼E ' > 78 BC 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002271945C130, 16 bytes long.
Data: <P¼E ' > 50 BC 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000022719456000, 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 0x000002271945CA40, 16 bytes long.
Data: <(¼E ' > 28 BC 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002271945C9A0, 16 bytes long.
Data: < ¼E ' > 00 BC 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002271945C450, 16 bytes long.
Data: <ػE ' > D8 BB 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002271945C900, 16 bytes long.
Data: <°»E ' > B0 BB 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000022719454700, 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 0x0000022719458450, 16 bytes long.
Data: <XµE ' > 58 B5 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022719455CA0, 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 0x0000022719458360, 16 bytes long.
Data: <0µE ' > 30 B5 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022719457B90, 16 bytes long.
Data: < µE ' > 08 B5 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022719457A50, 16 bytes long.
Data: <à´E ' > E0 B4 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022719458680, 16 bytes long.
Data: <¸´E ' > B8 B4 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022719458630, 16 bytes long.
Data: < ´E ' > 90 B4 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000227194589A0, 16 bytes long.
Data: <h´E ' > 68 B4 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022719455E20, 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 0x0000022719458090, 16 bytes long.
Data: <@´E ' > 40 B4 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002271945B440, 320 bytes long.
Data: < E ' ^E ' > 90 80 45 19 27 02 00 00 20 5E 45 19 27 02 00 00
{279} normal block at 0x00000227194585E0, 16 bytes long.
Data: < »E ' > 90 BB 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022719458270, 16 bytes long.
Data: <h»E ' > 68 BB 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000227194560C0, 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 0x0000022719457B40, 16 bytes long.
Data: <@»E ' > 40 BB 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022719456240, 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 0x0000022719458400, 16 bytes long.
Data: < ºE ' > 88 BA 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022719457CD0, 16 bytes long.
Data: <`ºE ' > 60 BA 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022719457D70, 16 bytes long.
Data: <8ºE ' > 38 BA 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022719458310, 16 bytes long.
Data: < ºE ' > 10 BA 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022719458950, 16 bytes long.
Data: <è¹E ' > E8 B9 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022719457AF0, 16 bytes long.
Data: <À¹E ' > C0 B9 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000227194584A0, 16 bytes long.
Data: <ÐKE ' > D0 4B 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022719454BD0, 40 bytes long.
Data: < „E ' fG ' > A0 84 45 19 27 02 00 00 90 66 47 19 27 02 00 00
{265} normal block at 0x0000022719458860, 16 bytes long.
Data: < ¹E ' > A0 B9 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022719458810, 16 bytes long.
Data: <x¹E ' > 78 B9 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022719455F40, 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 0x0000022719458130, 16 bytes long.
Data: <P¹E ' > 50 B9 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002271945B950, 992 bytes long.
Data: <0 E ' @_E ' > 30 81 45 19 27 02 00 00 40 5F 45 19 27 02 00 00
{97} normal block at 0x0000022719455DC0, 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 0x0000022719457FA0, 16 bytes long.
Data: < FE ' > 20 46 45 19 27 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000022719454620, 40 bytes long.
Data: <  E ' À]E ' > A0 7F 45 19 27 02 00 00 C0 5D 45 19 27 02 00 00
{74} normal block at 0x0000022719458770, 16 bytes long.
Data: < êÓÌö > 80 EA D3 CC F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000022719458590, 16 bytes long.
Data: <@éÓÌö > 40 E9 D3 CC F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000227194584F0, 16 bytes long.
Data: <øWÐÌö > F8 57 D0 CC F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000022719458720, 16 bytes long.
Data: <ØWÐÌö > D8 57 D0 CC F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000022719457E60, 16 bytes long.
Data: <P ÐÌö > 50 04 D0 CC F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022719457F50, 16 bytes long.
Data: <0 ÐÌö > 30 04 D0 CC F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022719458540, 16 bytes long.
Data: <à ÐÌö > E0 02 D0 CC F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000227194581D0, 16 bytes long.
Data: < ÐÌö > 10 04 D0 CC F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022719458180, 16 bytes long.
Data: <p ÐÌö > 70 04 D0 CC F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002271944DB10, 16 bytes long.
Data: < ÀÎÌö > 18 C0 CE CC F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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