Task 38583164
| Name | HIF2A_A15_A10_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND2504_0 |
| Workunit | 31547345 |
| Created | 13 Dec 2025, 21:19:54 UTC |
| Sent | 13 Dec 2025, 21:19:59 UTC |
| Report deadline | 18 Dec 2025, 21:19:59 UTC |
| Received | 14 Dec 2025, 19:57:09 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647482 |
| Run time | 4 hours 21 min 54 sec |
| CPU time | 4 hours 8 min 51 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,027.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 444.21 MB |
| Peak swap size | 6.61 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:17:26 (19916): wrapper (7.9.26016): starting
00:17:26 (19916): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A10_0.pdb
QB_A15_A10_0.xml
QB_A15_A10_equil.pdb
QB_A15_A10.inpcrd
QB_A15_A10_input.yaml
QB_A15_A10_mdlambda.pdb
QB_A15_A10_min.pdb
QB_A15_A10_npt.pdb
QB_A15_A10.pdb
QB_A15_A10.prmtop
QB_A15_A10_sys.xml
QB_A15_A10_therm.pdb
run.bat
run.sh
00:17:28 (19916): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:17:28 (19916): 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\6\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\6\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.
11:13:05 (19916): wrapper (7.9.26016): starting
11:13:05 (19916): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\6\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
11:22:11 (17268): wrapper (7.9.26016): starting
11:22:11 (17268): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\6\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
11:24:07 (16760): wrapper (7.9.26016): starting
11:24:07 (16760): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\6\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
18:27:20 (17824): wrapper (7.9.26016): starting
18:27:20 (17824): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\6\tmp" existiert bereits.
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
20:54:52 (17824): C:/Windows/system32/cmd.exe exited; CPU time 8212.968750
20:54:52 (17824): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 138454366 bytes.
Dumping objects ->
{1541} normal block at 0x000002BC64D652D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x000002BC64D65570, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1519} normal block at 0x000002BC64D65500, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1508} normal block at 0x000002BC64D65260, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1497} normal block at 0x000002BC64D65490, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1466} normal block at 0x000002BC64D4D350, 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) : {1453} normal block at 0x000002BC64D67340, 8 bytes long.
Data: < d > 00 00 CF 64 BC 02 00 00
{305} normal block at 0x000002BC64D66D00, 8 bytes long.
Data: < d > 00 81 D6 64 BC 02 00 00
{296} normal block at 0x000002BC64D4F040, 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 0x000002BC64D672F0, 16 bytes long.
Data: < d > 08 80 D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002BC64D679D0, 16 bytes long.
Data: < d > E0 7F D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002BC64D62600, 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 0x000002BC64D677A0, 16 bytes long.
Data: < d > B8 7F D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002BC64D67700, 16 bytes long.
Data: < d > 90 7F D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002BC64D672A0, 16 bytes long.
Data: <h d > 68 7F D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002BC64D676B0, 16 bytes long.
Data: <@ d > 40 7F D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002BC64D65420, 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 0x000002BC64D670C0, 16 bytes long.
Data: < h d > D8 68 D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002BC64D63320, 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 0x000002BC64D67250, 16 bytes long.
Data: < h d > B0 68 D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002BC64D678E0, 16 bytes long.
Data: < h d > 88 68 D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002BC64D66CB0, 16 bytes long.
Data: <`h d > 60 68 D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002BC64D67430, 16 bytes long.
Data: <8h d > 38 68 D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002BC64D66C60, 16 bytes long.
Data: < h d > 10 68 D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002BC64D67930, 16 bytes long.
Data: < g d > E8 67 D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002BC64D62F00, 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 0x000002BC64D66C10, 16 bytes long.
Data: < g d > C0 67 D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002BC64D667C0, 320 bytes long.
Data: < l d / d > 10 6C D6 64 BC 02 00 00 00 2F D6 64 BC 02 00 00
{275} normal block at 0x000002BC64D67160, 16 bytes long.
Data: < d > 20 7F D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002BC64D66BC0, 16 bytes long.
Data: < ~ d > F8 7E D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002BC64D62BA0, 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 0x000002BC64D67570, 16 bytes long.
Data: < ~ d > D0 7E D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002BC64D632C0, 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 0x000002BC64D67A20, 16 bytes long.
Data: < ~ d > 18 7E D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002BC64D67610, 16 bytes long.
Data: < } d > F0 7D D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002BC64D67070, 16 bytes long.
Data: < } d > C8 7D D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002BC64D67890, 16 bytes long.
Data: < } d > A0 7D D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002BC64D66FD0, 16 bytes long.
Data: <x} d > 78 7D D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002BC64D66DF0, 16 bytes long.
Data: <P} d > 50 7D D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002BC64D675C0, 16 bytes long.
Data: < S d > B0 53 D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002BC64D653B0, 40 bytes long.
Data: < u d P d > C0 75 D6 64 BC 02 00 00 50 D3 D4 64 BC 02 00 00
{261} normal block at 0x000002BC64D66B70, 16 bytes long.
Data: <0} d > 30 7D D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002BC64D66D50, 16 bytes long.
Data: < } d > 08 7D D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002BC64D625A0, 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 0x000002BC64D67200, 16 bytes long.
Data: < | d > E0 7C D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002BC64D67CE0, 992 bytes long.
Data: < r d % d > 00 72 D6 64 BC 02 00 00 A0 25 D6 64 BC 02 00 00
{93} normal block at 0x000002BC64D63200, 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 0x000002BC64D5EEF0, 16 bytes long.
Data: <0P d > 30 50 D6 64 BC 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002BC64D65030, 40 bytes long.
Data: < d 2 d > F0 EE D5 64 BC 02 00 00 00 32 D6 64 BC 02 00 00
{70} normal block at 0x000002BC64D5F710, 16 bytes long.
Data: < > 80 EA C8 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002BC64D5E8B0, 16 bytes long.
Data: <@ > 40 E9 C8 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002BC64D5F300, 16 bytes long.
Data: < W > F8 57 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002BC64D5EEA0, 16 bytes long.
Data: < W > D8 57 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002BC64D5EE00, 16 bytes long.
Data: <P > 50 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002BC64D5F670, 16 bytes long.
Data: <0 > 30 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002BC64D5F170, 16 bytes long.
Data: < > E0 02 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002BC64D5EC70, 16 bytes long.
Data: < > 10 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002BC64D5EE50, 16 bytes long.
Data: <p > 70 04 C5 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002BC64D5F210, 16 bytes long.
Data: < > 18 C0 C3 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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