Task 38582438
| Name | HIF2A_A20_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND0243_0 |
| Workunit | 31546752 |
| Created | 13 Dec 2025, 4:36:40 UTC |
| Sent | 13 Dec 2025, 4:36:50 UTC |
| Report deadline | 18 Dec 2025, 4:36:50 UTC |
| Received | 13 Dec 2025, 22:47:36 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 578189 |
| Run time | 4 hours 24 min 38 sec |
| CPU time | 4 hours 24 min 38 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 13,172.08 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 451.23 MB |
| Peak swap size | 6.48 GB |
| Peak disk usage | 4.37 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:15:28 (112324): wrapper (7.9.26016): starting
11:15:28 (112324): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A37_0.pdb
QB_A20_A37_0.xml
QB_A20_A37_equil.pdb
QB_A20_A37.inpcrd
QB_A20_A37_input.yaml
QB_A20_A37_mdlambda.pdb
QB_A20_A37_min.pdb
QB_A20_A37_npt.pdb
QB_A20_A37.pdb
QB_A20_A37.prmtop
QB_A20_A37_sys.xml
QB_A20_A37_therm.pdb
run.bat
run.sh
11:15:29 (112324): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:15:29 (112324): 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 'D:\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 'D:\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) : {3835262} normal block at 0x000001B0404FF080, 8 bytes long.
Data: < A > 00 00 E9 41 B0 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x000001B0421B5040, 1080 bytes long.
Data: < 0 > 94 C0 01 00 CD CD CD CD 30 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001B040501190, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:30:26 (115752): wrapper (7.9.26016): starting
11:30:26 (115752): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\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) : {3849945} normal block at 0x000001870DADFDC0, 8 bytes long.
Data: < S > 00 00 53 0F 87 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848633} normal block at 0x000001870F788340, 1080 bytes long.
Data: < 4 > 84 B9 01 00 CD CD CD CD 34 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001870DAE21A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:58:45 (23840): wrapper (7.9.26016): starting
12:58:45 (23840): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\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) : {3849945} normal block at 0x0000013E0CFC6F60, 8 bytes long.
Data: < > > 00 00 F9 0C 3E 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848633} normal block at 0x0000013E0EC79E60, 1080 bytes long.
Data: <| 0 > 7C BF 01 00 CD CD CD CD 30 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000013E0CFD0B30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:26:22 (113512): wrapper (7.9.26016): starting
15:26:22 (113512): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\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) : {3849945} normal block at 0x0000019F7B1CEF90, 8 bytes long.
Data: < { > 00 00 19 7B 9F 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848633} normal block at 0x0000019F7B2AEB60, 1080 bytes long.
Data: < < > 10 CA 01 00 CD CD CD CD 3C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000019F7B1D0C60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:54:36 (118508): wrapper (7.9.26016): starting
15:54:36 (118508): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\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) : {3849945} normal block at 0x000001C6AA31ED60, 8 bytes long.
Data: < . > 00 00 2E AA C6 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848633} normal block at 0x000001C6ABEC9F90, 1080 bytes long.
Data: <p > 70 B8 01 00 CD CD CD CD 18 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001C6AA321190, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:20:49 (72464): wrapper (7.9.26016): starting
16:20:49 (72464): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\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
16:47:11 (72464): C:/Windows/system32/cmd.exe exited; CPU time 1516.218750
16:47:11 (72464): 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: 31981307 bytes.
Dumping objects ->
{3850034} normal block at 0x00000230782819F0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3850023} normal block at 0x0000023078280FE0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3850012} normal block at 0x0000023078281830, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850001} normal block at 0x0000023078281210, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3849990} normal block at 0x0000023078281590, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3849959} normal block at 0x000002307832CA80, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3849948} normal block at 0x000002307832E4D0, 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) : {3849945} normal block at 0x000002307674F210, 8 bytes long.
Data: < Ix0 > 00 00 49 78 30 02 00 00
{3849277} normal block at 0x000002307832DB70, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848634} normal block at 0x000002307674EE50, 8 bytes long.
Data: < Ÿ8x0 > 90 9F 38 78 30 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000023076751190, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023076736330, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x0000023076747480, 16 bytes long.
Data: < 2uv0 > 88 32 75 76 30 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023076747430, 16 bytes long.
Data: <`2uv0 > 60 32 75 76 30 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002307674B620, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x00000230767473E0, 16 bytes long.
Data: <82uv0 > 38 32 75 76 30 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000230767472A0, 16 bytes long.
Data: < 2uv0 > 10 32 75 76 30 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023076747200, 16 bytes long.
Data: <è1uv0 > E8 31 75 76 30 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023076747070, 16 bytes long.
Data: <À1uv0 > C0 31 75 76 30 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002307674D6F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x0000023076747020, 16 bytes long.
Data: <Èbsv0 > C8 62 73 76 30 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002307674C160, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x0000023076746FD0, 16 bytes long.
Data: < bsv0 > A0 62 73 76 30 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023076747110, 16 bytes long.
Data: <xbsv0 > 78 62 73 76 30 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000230767472F0, 16 bytes long.
Data: <Pbsv0 > 50 62 73 76 30 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023076746F80, 16 bytes long.
Data: <(bsv0 > 28 62 73 76 30 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002307674EE00, 16 bytes long.
Data: < bsv0 > 00 62 73 76 30 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002307674ED60, 16 bytes long.
Data: <Øasv0 > D8 61 73 76 30 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002307674BB60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000002307674F1C0, 16 bytes long.
Data: <°asv0 > B0 61 73 76 30 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000230767361B0, 320 bytes long.
Data: <Àñtv0 `»tv0 > C0 F1 74 76 30 02 00 00 60 BB 74 76 30 02 00 00
{271} normal block at 0x000002307674F170, 16 bytes long.
Data: < 1uv0 > A0 31 75 76 30 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002307674F490, 16 bytes long.
Data: <x1uv0 > 78 31 75 76 30 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002307674B380, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000002307674EDB0, 16 bytes long.
Data: <P1uv0 > 50 31 75 76 30 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002307674BBC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000002307674F120, 16 bytes long.
Data: < 0uv0 > 98 30 75 76 30 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002307674F080, 16 bytes long.
Data: <p0uv0 > 70 30 75 76 30 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002307674EEA0, 16 bytes long.
Data: <H0uv0 > 48 30 75 76 30 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002307674F440, 16 bytes long.
Data: < 0uv0 > 20 30 75 76 30 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002307674F300, 16 bytes long.
Data: <ø/uv0 > F8 2F 75 76 30 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002307674F030, 16 bytes long.
Data: <Ð/uv0 > D0 2F 75 76 30 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002307674EEF0, 16 bytes long.
Data: <ÀÔtv0 > C0 D4 74 76 30 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002307674D4C0, 40 bytes long.
Data: <ðîtv0 Ê2x0 > F0 EE 74 76 30 02 00 00 80 CA 32 78 30 02 00 00
{257} normal block at 0x000002307674EFE0, 16 bytes long.
Data: <°/uv0 > B0 2F 75 76 30 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002307674F3F0, 16 bytes long.
Data: < /uv0 > 88 2F 75 76 30 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002307674B980, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000002307674F3A0, 16 bytes long.
Data: <`/uv0 > 60 2F 75 76 30 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000023076752F60, 992 bytes long.
Data: < ótv0 ¹tv0 > A0 F3 74 76 30 02 00 00 80 B9 74 76 30 02 00 00
{89} normal block at 0x000002307674BB00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x0000023076746D50, 16 bytes long.
Data: < Ótv0 > 00 D3 74 76 30 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000002307674D300, 40 bytes long.
Data: <Pmtv0 »tv0 > 50 6D 74 76 30 02 00 00 00 BB 74 76 30 02 00 00
{66} normal block at 0x0000023076746AD0, 16 bytes long.
Data: < ê?dö > 80 EA 3F 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023076746C60, 16 bytes long.
Data: <@é?dö > 40 E9 3F 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023076747250, 16 bytes long.
Data: <øW<dö > F8 57 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000230767468F0, 16 bytes long.
Data: <ØW<dö > D8 57 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023076746DA0, 16 bytes long.
Data: <P <dö > 50 04 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023076746530, 16 bytes long.
Data: <0 <dö > 30 04 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023076746A30, 16 bytes long.
Data: <à <dö > E0 02 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000023076746C10, 16 bytes long.
Data: < <dö > 10 04 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000023076747340, 16 bytes long.
Data: <p <dö > 70 04 3C 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000023076746CB0, 16 bytes long.
Data: < À:dö > 18 C0 3A 64 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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