Task 38620700
| Name | hif2a_2_A29_A37_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND9326_0 |
| Workunit | 31571822 |
| Created | 19 Apr 2026, 11:21:31 UTC |
| Sent | 19 Apr 2026, 11:21:33 UTC |
| Report deadline | 24 Apr 2026, 11:21:33 UTC |
| Received | 20 Apr 2026, 12:08:23 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629115 |
| Run time | 3 hours 18 min 17 sec |
| CPU time | 3 hours 2 min 1 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,744.41 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 459.27 MB |
| Peak swap size | 1.98 GB |
| Peak disk usage | 3.24 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:22:35 (3364): wrapper (7.9.26016): starting
20:22:35 (3364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A37_0.pdb
QB_A29_A37_0.xml
QB_A29_A37.inpcrd
QB_A29_A37_input.yaml
QB_A29_A37.pdb
QB_A29_A37.prmtop
QB_A29_A37_sys.xml
run.bat
run.sh
20:22:37 (3364): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:22:37 (3364): 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.
21:01:49 (18256): wrapper (7.9.26016): starting
21:01:49 (18256): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
00:19:02 (18256): C:/Windows/system32/cmd.exe exited; CPU time 10921.609375
00:19:02 (18256): 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: 172919882 bytes.
Dumping objects ->
{1789} normal block at 0x0000029205C25720, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1778} normal block at 0x0000029205C255D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1767} normal block at 0x0000029205C258E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1756} normal block at 0x0000029205C25410, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1745} normal block at 0x0000029205C25790, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1714} normal block at 0x0000029205C0E2D0, 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) : {1701} normal block at 0x0000029205C26450, 8 bytes long.
Data: < > 00 00 BD 05 92 02 00 00
{310} normal block at 0x0000029205C26220, 8 bytes long.
Data: < s > F0 73 C2 05 92 02 00 00
{301} normal block at 0x0000029205C125A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x0000029205C26AE0, 16 bytes long.
Data: < r > F8 72 C2 05 92 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000029205C26180, 16 bytes long.
Data: < r > D0 72 C2 05 92 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000029205C1FC10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x0000029205C26900, 16 bytes long.
Data: < r > A8 72 C2 05 92 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000029205C26B80, 16 bytes long.
Data: < r > 80 72 C2 05 92 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000029205C26B30, 16 bytes long.
Data: <Xr > 58 72 C2 05 92 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000029205C26860, 16 bytes long.
Data: <0r > 30 72 C2 05 92 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000029205C25870, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x0000029205C264F0, 16 bytes long.
Data: < > C8 BC C0 05 92 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000029205C1FBB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x0000029205C25FF0, 16 bytes long.
Data: < > A0 BC C0 05 92 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000029205C26CC0, 16 bytes long.
Data: <x > 78 BC C0 05 92 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000029205C26400, 16 bytes long.
Data: <P > 50 BC C0 05 92 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000029205C26040, 16 bytes long.
Data: <( > 28 BC C0 05 92 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029205C25FA0, 16 bytes long.
Data: < > 00 BC C0 05 92 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000029205C268B0, 16 bytes long.
Data: < > D8 BB C0 05 92 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029205C20870, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x0000029205C26310, 16 bytes long.
Data: < > B0 BB C0 05 92 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029205C0BBB0, 320 bytes long.
Data: < c p > 10 63 C2 05 92 02 00 00 70 08 C2 05 92 02 00 00
{280} normal block at 0x0000029205C26D60, 16 bytes long.
Data: < r > 10 72 C2 05 92 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000029205C26A40, 16 bytes long.
Data: < q > E8 71 C2 05 92 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000029205C20210, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x0000029205C262C0, 16 bytes long.
Data: < q > C0 71 C2 05 92 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029205C20AB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x0000029205C25F50, 16 bytes long.
Data: < q > 08 71 C2 05 92 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029205C26DB0, 16 bytes long.
Data: < p > E0 70 C2 05 92 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029205C26590, 16 bytes long.
Data: < p > B8 70 C2 05 92 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000029205C269F0, 16 bytes long.
Data: < p > 90 70 C2 05 92 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000029205C26540, 16 bytes long.
Data: <hp > 68 70 C2 05 92 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000029205C267C0, 16 bytes long.
Data: <@p > 40 70 C2 05 92 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000029205C26810, 16 bytes long.
Data: < X > 00 58 C2 05 92 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029205C25800, 40 bytes long.
Data: < h > 10 68 C2 05 92 02 00 00 D0 E2 C0 05 92 02 00 00
{266} normal block at 0x0000029205C26770, 16 bytes long.
Data: < p > 20 70 C2 05 92 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000029205C26270, 16 bytes long.
Data: < o > F8 6F C2 05 92 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000029205C20990, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x0000029205C25F00, 16 bytes long.
Data: < o > D0 6F C2 05 92 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000029205C26FD0, 992 bytes long.
Data: < _ > 00 5F C2 05 92 02 00 00 90 09 C2 05 92 02 00 00
{98} normal block at 0x0000029205C20810, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x0000029205C1DC80, 16 bytes long.
Data: < V > B0 56 C2 05 92 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000029205C256B0, 40 bytes long.
Data: < > 80 DC C1 05 92 02 00 00 10 08 C2 05 92 02 00 00
{73} normal block at 0x0000029205C1E0E0, 16 bytes long.
Data: < v > 80 EA 91 76 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000029205C1E180, 16 bytes long.
Data: <@ v > 40 E9 91 76 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000029205C1DBE0, 16 bytes long.
Data: < W v > F8 57 8E 76 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000029205C1E540, 16 bytes long.
Data: < W v > D8 57 8E 76 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000029205C1DF00, 16 bytes long.
Data: <P v > 50 04 8E 76 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000029205C1DAF0, 16 bytes long.
Data: <0 v > 30 04 8E 76 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000029205C1DB90, 16 bytes long.
Data: < v > E0 02 8E 76 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000029205C1E1D0, 16 bytes long.
Data: < v > 10 04 8E 76 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000029205C1E4A0, 16 bytes long.
Data: <p v > 70 04 8E 76 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000029205C1DFF0, 16 bytes long.
Data: < v > 18 C0 8C 76 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra