Task 38583728
| Name | HIF2A_A41_A19_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND1416_1 |
| Workunit | 31547686 |
| Created | 14 Dec 2025, 14:46:23 UTC |
| Sent | 14 Dec 2025, 14:46:28 UTC |
| Report deadline | 19 Dec 2025, 14:46:28 UTC |
| Received | 14 Dec 2025, 17:49:26 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642350 |
| Run time | 2 hours 45 min 8 sec |
| CPU time | 2 hours 45 min 8 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,414.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 473.91 MB |
| Peak swap size | 9.48 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:50:02 (161248): wrapper (7.9.26016): starting
08:50:02 (161248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A19_0.pdb
QB_A41_A19_0.xml
QB_A41_A19_equil.pdb
QB_A41_A19.inpcrd
QB_A41_A19_input.yaml
QB_A41_A19_mdlambda.pdb
QB_A41_A19_min.pdb
QB_A41_A19_npt.pdb
QB_A41_A19.pdb
QB_A41_A19.prmtop
QB_A41_A19_sys.xml
QB_A41_A19_therm.pdb
run.bat
run.sh
08:50:03 (161248): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:50:03 (161248): 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) : {3835147} normal block at 0x000002C0292323E0, 8 bytes long.
Data: < y) > 00 00 79 29 C0 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000002C02B06E070, 1080 bytes long.
Data: < f > 84 66 02 00 CD CD CD CD F8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002C02920FBE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:47:13 (176932): wrapper (7.9.26016): starting
11:47:13 (176932): 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
11:49:04 (176932): C:/Windows/system32/cmd.exe exited; CPU time 79.015625
11:49:04 (176932): 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: 2685614 bytes.
Dumping objects ->
{1581} normal block at 0x000001FFCDF1F460, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1570} normal block at 0x000001FFCDF1FC40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1559} normal block at 0x000001FFCDF1F5B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1548} normal block at 0x000001FFCDF1FCB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1537} normal block at 0x000001FFCDF1FAF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1506} normal block at 0x000001FFCDF11BB0, 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) : {1493} normal block at 0x000001FFCDF0C530, 8 bytes long.
Data: < A > 00 00 41 CE FF 01 00 00
{305} normal block at 0x000001FFCDF0C1C0, 8 bytes long.
Data: < > C0 13 F2 CD FF 01 00 00
{296} normal block at 0x000001FFCDEF7CD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001FFCDF0CC10, 16 bytes long.
Data: < > C8 D2 F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001FFCDF0C8F0, 16 bytes long.
Data: < > A0 D2 F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FFCDF20460, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001FFCDF0C490, 16 bytes long.
Data: <x > 78 D2 F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001FFCDF0C850, 16 bytes long.
Data: <P > 50 D2 F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FFCDF0C170, 16 bytes long.
Data: <( > 28 D2 F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FFCDF0C0D0, 16 bytes long.
Data: < > 00 D2 F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FFCDF1F3F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001FFCDF0CE40, 16 bytes long.
Data: < > C8 9B F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FFCDF20EE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001FFCDF0C800, 16 bytes long.
Data: < > A0 9B F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FFCDF0C670, 16 bytes long.
Data: <x > 78 9B F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FFCDF0BFE0, 16 bytes long.
Data: <P > 50 9B F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FFCDF0C350, 16 bytes long.
Data: <( > 28 9B F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FFCDF0CDA0, 16 bytes long.
Data: < > 00 9B F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FFCDF0CBC0, 16 bytes long.
Data: < > D8 9A F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FFCDF206A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001FFCDF0C260, 16 bytes long.
Data: < > B0 9A F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FFCDF09AB0, 320 bytes long.
Data: <` > 60 C2 F0 CD FF 01 00 00 A0 06 F2 CD FF 01 00 00
{275} normal block at 0x000001FFCDF0C120, 16 bytes long.
Data: < > E0 D1 F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FFCDF0C7B0, 16 bytes long.
Data: < > B8 D1 F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FFCDF210C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001FFCDF0CB20, 16 bytes long.
Data: < > 90 D1 F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FFCDF20E20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001FFCDF0CAD0, 16 bytes long.
Data: < > D8 D0 F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FFCDF0C300, 16 bytes long.
Data: < > B0 D0 F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FFCDF0C9E0, 16 bytes long.
Data: < > 88 D0 F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FFCDF0C210, 16 bytes long.
Data: <` > 60 D0 F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FFCDF0CC60, 16 bytes long.
Data: <8 > 38 D0 F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FFCDF0C440, 16 bytes long.
Data: < > 10 D0 F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FFCDF0C5D0, 16 bytes long.
Data: < > 10 FA F1 CD FF 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FFCDF1FA10, 40 bytes long.
Data: < > D0 C5 F0 CD FF 01 00 00 B0 1B F1 CD FF 01 00 00
{261} normal block at 0x000001FFCDF0CB70, 16 bytes long.
Data: < > F0 CF F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001FFCDF0C6C0, 16 bytes long.
Data: < > C8 CF F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FFCDF01570, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001FFCDF0C990, 16 bytes long.
Data: < > A0 CF F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001FFCDF0CFA0, 992 bytes long.
Data: < p > 90 C9 F0 CD FF 01 00 00 70 15 F0 CD FF 01 00 00
{93} normal block at 0x000001FFCDF01F90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001FFCDF0CD00, 16 bytes long.
Data: <@ > 40 A3 F0 CD FF 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001FFCDF0A340, 40 bytes long.
Data: < > 00 CD F0 CD FF 01 00 00 90 1F F0 CD FF 01 00 00
{70} normal block at 0x000001FFCDF059F0, 16 bytes long.
Data: < # > 80 EA 23 D6 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001FFCDF059A0, 16 bytes long.
Data: <@ # > 40 E9 23 D6 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FFCDF05AE0, 16 bytes long.
Data: < W > F8 57 20 D6 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FFCDF05950, 16 bytes long.
Data: < W > D8 57 20 D6 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FFCDF05A90, 16 bytes long.
Data: <P > 50 04 20 D6 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FFCDF05900, 16 bytes long.
Data: <0 > 30 04 20 D6 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FFCDF05720, 16 bytes long.
Data: < > E0 02 20 D6 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FFCDF056D0, 16 bytes long.
Data: < > 10 04 20 D6 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FFCDF06300, 16 bytes long.
Data: <p > 70 04 20 D6 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FFCDF06080, 16 bytes long.
Data: < > 18 C0 1E D6 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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