Task 38583411
| Name | HIF2A_A08_A36_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND5725_0 |
| Workunit | 31547547 |
| Created | 14 Dec 2025, 4:12:42 UTC |
| Sent | 14 Dec 2025, 4:12:42 UTC |
| Report deadline | 19 Dec 2025, 4:12:42 UTC |
| Received | 14 Dec 2025, 7:46:23 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 645929 |
| Run time | 3 hours 10 min 42 sec |
| CPU time | 3 hours 7 min 42 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,305.93 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 465.04 MB |
| Peak swap size | 9.49 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:28:39 (39096): wrapper (7.9.26016): starting
23:28:39 (39096): 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
23:28:40 (39096): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:28:40 (39096): 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\7\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\7\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) : {3835362} normal block at 0x000002A0745DD790, 8 bytes long.
Data: < t > 00 00 AB 74 A0 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000002A0763F7520, 1080 bytes long.
Data: <Ho > 48 6F 00 00 CD CD CD CD EC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002A0745D1DB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
01:45:48 (40540): wrapper (7.9.26016): starting
01:45:48 (40540): 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\7\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
02:45:42 (40540): C:/Windows/system32/cmd.exe exited; CPU time 3531.265625
02:45:42 (40540): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 96276766 bytes.
Dumping objects ->
{1795} normal block at 0x000001C1D72541C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1784} normal block at 0x000001C1D7254150, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1773} normal block at 0x000001C1D72540E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1762} normal block at 0x000001C1D7254310, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1751} normal block at 0x000001C1D7254460, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1720} normal block at 0x000001C1D72408A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1707} normal block at 0x000001C1D72561D0, 8 bytes long.
Data: < } > 00 00 7D D7 C1 01 00 00
{306} normal block at 0x000001C1D7256630, 8 bytes long.
Data: < m% > 90 6D 25 D7 C1 01 00 00
{297} normal block at 0x000001C1D7242600, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001C1D72566D0, 16 bytes long.
Data: < l% > 98 6C 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C1D7256810, 16 bytes long.
Data: <pl% > 70 6C 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C1D7251360, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001C1D72563B0, 16 bytes long.
Data: <Hl% > 48 6C 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C1D72564A0, 16 bytes long.
Data: < l% > 20 6C 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C1D7256130, 16 bytes long.
Data: < k% > F8 6B 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C1D7255D70, 16 bytes long.
Data: < k% > D0 6B 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C1D7254070, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001C1D7255DC0, 16 bytes long.
Data: < % > 18 0D 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C1D7250F40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001C1D7256180, 16 bytes long.
Data: < % > F0 0C 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C1D7255C80, 16 bytes long.
Data: < % > C8 0C 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C1D7256090, 16 bytes long.
Data: < % > A0 0C 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C1D72565E0, 16 bytes long.
Data: <x % > 78 0C 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C1D7256040, 16 bytes long.
Data: <P % > 50 0C 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C1D7255FF0, 16 bytes long.
Data: <( % > 28 0C 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C1D7250E80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001C1D7255BE0, 16 bytes long.
Data: < % > 00 0C 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C1D7250C00, 320 bytes long.
Data: < [% % > E0 5B 25 D7 C1 01 00 00 80 0E 25 D7 C1 01 00 00
{276} normal block at 0x000001C1D7255F00, 16 bytes long.
Data: < k% > B0 6B 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C1D7256400, 16 bytes long.
Data: < k% > 88 6B 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C1D7251D20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001C1D72567C0, 16 bytes long.
Data: <`k% > 60 6B 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C1D7251300, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001C1D7256450, 16 bytes long.
Data: < j% > A8 6A 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C1D7256770, 16 bytes long.
Data: < j% > 80 6A 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C1D72559B0, 16 bytes long.
Data: <Xj% > 58 6A 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C1D7256720, 16 bytes long.
Data: <0j% > 30 6A 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C1D7256590, 16 bytes long.
Data: < j% > 08 6A 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C1D72560E0, 16 bytes long.
Data: < i% > E0 69 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C1D7255D20, 16 bytes long.
Data: < @% > 00 40 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C1D7254000, 40 bytes long.
Data: < ]% $ > 20 5D 25 D7 C1 01 00 00 A0 08 24 D7 C1 01 00 00
{262} normal block at 0x000001C1D7256540, 16 bytes long.
Data: < i% > C0 69 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C1D7256270, 16 bytes long.
Data: < i% > 98 69 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C1D7251600, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001C1D72564F0, 16 bytes long.
Data: <pi% > 70 69 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C1D7256970, 992 bytes long.
Data: < d% % > F0 64 25 D7 C1 01 00 00 00 16 25 D7 C1 01 00 00
{94} normal block at 0x000001C1D72515A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001C1D724D600, 16 bytes long.
Data: < ?% > 90 3F 25 D7 C1 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001C1D7253F90, 40 bytes long.
Data: < $ % > 00 D6 24 D7 C1 01 00 00 A0 15 25 D7 C1 01 00 00
{71} normal block at 0x000001C1D724D240, 16 bytes long.
Data: < k > 80 EA 6B 8B F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C1D724DBA0, 16 bytes long.
Data: <@ k > 40 E9 6B 8B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C1D724DE20, 16 bytes long.
Data: < Wh > F8 57 68 8B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C1D724DB00, 16 bytes long.
Data: < Wh > D8 57 68 8B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C1D724D920, 16 bytes long.
Data: <P h > 50 04 68 8B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C1D724E000, 16 bytes long.
Data: <0 h > 30 04 68 8B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C1D724D560, 16 bytes long.
Data: < h > E0 02 68 8B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C1D724D970, 16 bytes long.
Data: < h > 10 04 68 8B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C1D724DE70, 16 bytes long.
Data: <p h > 70 04 68 8B F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C1D724E050, 16 bytes long.
Data: < f > 18 C0 66 8B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra