Task 38581327
| Name | HIF2A_A08_A36_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND7033_0 |
| Workunit | 31545852 |
| Created | 12 Dec 2025, 10:44:43 UTC |
| Sent | 12 Dec 2025, 10:44:48 UTC |
| Report deadline | 17 Dec 2025, 10:44:48 UTC |
| Received | 13 Dec 2025, 1:47:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 618813 |
| Run time | 3 hours 54 min 12 sec |
| CPU time | 3 hours 54 min 12 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 86,024.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 479.97 MB |
| Peak swap size | 12.79 GB |
| Peak disk usage | 3.63 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:45:54 (84492): wrapper (7.9.26016): starting
14:45:54 (84492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A36_0.pdb
QB_A08_A36_0.xml
QB_A08_A36_equil.pdb
QB_A08_A36.inpcrd
QB_A08_A36_input.yaml
QB_A08_A36_mdlambda.pdb
QB_A08_A36_min.pdb
QB_A08_A36_npt.pdb
QB_A08_A36.pdb
QB_A08_A36.prmtop
QB_A08_A36_sys.xml
QB_A08_A36_therm.pdb
run.bat
run.sh
14:45:55 (84492): Library/usr/bin/tar.exe exited; CPU time 0.046875
14:45:55 (84492): 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) : {3835337} normal block at 0x000001B1A5B4C9B0, 8 bytes long.
Data: < i > 00 00 69 A7 B1 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834034} normal block at 0x000001B1A5B40C60, 1080 bytes long.
Data: < 2 > E0 32 00 00 CD CD CD CD D4 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {349} normal block at 0x000001B1A5B3DFE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:54:09 (84012): wrapper (7.9.26016): starting
15:54:09 (84012): 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) : {1645} normal block at 0x0000023CEC0CBED0, 8 bytes long.
Data: < < > 00 00 A6 ED 3C 02 00 00
..\lib\diagnostics_win.cpp(417) : {342} normal block at 0x0000023CEC0C7AA0, 1080 bytes long.
Data: < N > E4 4E 01 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
15:59:36 (82372): wrapper (7.9.26016): starting
15:59:36 (82372): 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) : {1645} normal block at 0x00000190BC80D640, 8 bytes long.
Data: < $ > 00 00 24 BE 90 01 00 00
..\lib\diagnostics_win.cpp(417) : {342} normal block at 0x00000190BC806920, 1080 bytes long.
Data: <LP > 4C 50 01 00 CD CD CD CD C4 01 00 00 00 00 00 00
Object dump complete.
17:22:03 (61980): wrapper (7.9.26016): starting
17:22:03 (61980): 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) : {1645} normal block at 0x000001F839A0B510, 8 bytes long.
Data: < F; > 00 00 46 3B F8 01 00 00
..\lib\diagnostics_win.cpp(417) : {342} normal block at 0x000001F839A0A4F0, 1080 bytes long.
Data: <XQ > 58 51 01 00 CD CD CD CD 88 01 00 00 00 00 00 00
Object dump complete.
18:07:55 (90368): wrapper (7.9.26016): starting
18:07:55 (90368): 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
20:47:38 (90368): C:/Windows/system32/cmd.exe exited; CPU time 9704.906250
20:47:38 (90368): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 27684 bytes.
Total allocations: 350760198 bytes.
Dumping objects ->
{1734} normal block at 0x000001EF261BFCC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1723} normal block at 0x000001EF261BAD10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1712} normal block at 0x000001EF261BAC30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1701} normal block at 0x000001EF261BABC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1690} normal block at 0x000001EF261BAAE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1659} normal block at 0x000001EF261BDE20, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1648} normal block at 0x000001EF261BC2C0, 140 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) : {1645} normal block at 0x000001EF261BE8E0, 8 bytes long.
Data: < ' > 00 00 CC 27 EF 01 00 00
{991} normal block at 0x000001EF261BC600, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{343} normal block at 0x000001EF261BED90, 8 bytes long.
Data: <@ & > 40 D8 1B 26 EF 01 00 00
{334} normal block at 0x000001EF261A6F10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{333} normal block at 0x000001EF261BE930, 16 bytes long.
Data: <x & > 78 A4 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{332} normal block at 0x000001EF261BE430, 16 bytes long.
Data: <P & > 50 A4 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{331} normal block at 0x000001EF261B65C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{330} normal block at 0x000001EF261BE2A0, 16 bytes long.
Data: <( & > 28 A4 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{329} normal block at 0x000001EF261BEED0, 16 bytes long.
Data: < & > 00 A4 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{328} normal block at 0x000001EF261BED40, 16 bytes long.
Data: < & > D8 A3 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{327} normal block at 0x000001EF261BE4D0, 16 bytes long.
Data: < & > B0 A3 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{326} normal block at 0x000001EF261BA990, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{325} normal block at 0x000001EF261BEF20, 16 bytes long.
Data: < & > B8 9B 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{324} normal block at 0x000001EF261B5E40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{323} normal block at 0x000001EF261BEE30, 16 bytes long.
Data: < & > 90 9B 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{321} normal block at 0x000001EF261BE520, 16 bytes long.
Data: <h & > 68 9B 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{320} normal block at 0x000001EF261BEC50, 16 bytes long.
Data: <@ & > 40 9B 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{319} normal block at 0x000001EF261BEB10, 16 bytes long.
Data: < & > 18 9B 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{318} normal block at 0x000001EF261BEBB0, 16 bytes long.
Data: < & > F0 9A 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{317} normal block at 0x000001EF261BEE80, 16 bytes long.
Data: < & > C8 9A 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{316} normal block at 0x000001EF261B6560, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{315} normal block at 0x000001EF261BE390, 16 bytes long.
Data: < & > A0 9A 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{314} normal block at 0x000001EF261B9AA0, 320 bytes long.
Data: < & `e & > 90 E3 1B 26 EF 01 00 00 60 65 1B 26 EF 01 00 00
{313} normal block at 0x000001EF261BE0C0, 16 bytes long.
Data: < & > 90 A3 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x000001EF261BEDE0, 16 bytes long.
Data: <h & > 68 A3 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x000001EF261B6320, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{310} normal block at 0x000001EF261BE7A0, 16 bytes long.
Data: <@ & > 40 A3 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x000001EF261B6260, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{308} normal block at 0x000001EF261BE750, 16 bytes long.
Data: < & > 88 A2 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001EF261BEA70, 16 bytes long.
Data: <` & > 60 A2 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001EF261BE480, 16 bytes long.
Data: <8 & > 38 A2 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001EF261BE700, 16 bytes long.
Data: < & > 10 A2 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001EF261BE200, 16 bytes long.
Data: < & > E8 A1 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001EF261BE1B0, 16 bytes long.
Data: < & > C0 A1 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001EF261BE890, 16 bytes long.
Data: < & > B0 A8 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001EF261BA8B0, 40 bytes long.
Data: < & & > 90 E8 1B 26 EF 01 00 00 20 DE 1B 26 EF 01 00 00
{299} normal block at 0x000001EF261BEA20, 16 bytes long.
Data: < & > A0 A1 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001EF261BEB60, 16 bytes long.
Data: <x & > 78 A1 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001EF261B5DE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{296} normal block at 0x000001EF261BE2F0, 16 bytes long.
Data: <P & > 50 A1 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001EF261BA150, 992 bytes long.
Data: < & ] & > F0 E2 1B 26 EF 01 00 00 E0 5D 1B 26 EF 01 00 00
{131} normal block at 0x000001EF261B6B60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{130} normal block at 0x000001EF261AF0E0, 16 bytes long.
Data: <p & > 70 AA 1B 26 EF 01 00 00 00 00 00 00 00 00 00 00
{129} normal block at 0x000001EF261BAA70, 40 bytes long.
Data: < & `k & > E0 F0 1A 26 EF 01 00 00 60 6B 1B 26 EF 01 00 00
{108} normal block at 0x000001EF261AFC70, 16 bytes long.
Data: < W > 80 EA 57 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{107} normal block at 0x000001EF261AF7C0, 16 bytes long.
Data: <@ W > 40 E9 57 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{106} normal block at 0x000001EF261AFB80, 16 bytes long.
Data: < WT > F8 57 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{105} normal block at 0x000001EF261AF8B0, 16 bytes long.
Data: < WT > D8 57 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x000001EF261AF950, 16 bytes long.
Data: <P T > 50 04 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x000001EF261AF090, 16 bytes long.
Data: <0 T > 30 04 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{102} normal block at 0x000001EF261AF9A0, 16 bytes long.
Data: < T > E0 02 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{101} normal block at 0x000001EF261AEFF0, 16 bytes long.
Data: < T > 10 04 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{100} normal block at 0x000001EF261AF860, 16 bytes long.
Data: <p T > 70 04 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x000001EF261AEFA0, 16 bytes long.
Data: < R > 18 C0 52 DF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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