Task 38609032
| Name | p38_A04_A03_r0_5-QUICO_ATM_OpenFF_p38-1-6-RND6392_2 |
| Workunit | 31562172 |
| Created | 14 Apr 2026, 20:27:11 UTC |
| Sent | 14 Apr 2026, 20:27:20 UTC |
| Report deadline | 19 Apr 2026, 20:27:20 UTC |
| Received | 16 Apr 2026, 12:46:08 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 632045 |
| Run time | 10 hours 40 min 42 sec |
| CPU time | 10 hours 20 min 48 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 8,876.64 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 684.53 MB |
| Peak swap size | 8.39 GB |
| Peak disk usage | 3.11 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:41:50 (32336): wrapper (7.9.26016): starting
05:41:50 (32336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A03_0.pdb
QB_A04_A03_0.xml
QB_A04_A03.inpcrd
QB_A04_A03_input.yaml
QB_A04_A03.pdb
QB_A04_A03.prmtop
QB_A04_A03_sys.xml
run.bat
run.sh
05:41:52 (32336): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:41:52 (32336): 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.
15:44:15 (30468): wrapper (7.9.26016): starting
15:44:41 (30468): 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.
22:47:46 (37140): wrapper (7.9.26016): starting
22:47:46 (37140): 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.
04:11:55 (4080): wrapper (7.9.26016): starting
04:11:55 (4080): 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.
09:00:38 (25948): wrapper (7.9.26016): starting
09:00:38 (25948): 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.
18:59:01 (15276): wrapper (7.9.26016): starting
18:59:01 (15276): 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
21:41:48 (15276): C:/Windows/system32/cmd.exe exited; CPU time 9462.843750
21:41:48 (15276): 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: 212268754 bytes.
Dumping objects ->
{1845} normal block at 0x0000019DECD14730, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1834} normal block at 0x0000019DECD149D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1823} normal block at 0x0000019DECD14C00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1812} normal block at 0x0000019DECD14960, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1801} normal block at 0x0000019DECD14810, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1770} normal block at 0x0000019DECD34C70, 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) : {1757} normal block at 0x0000019DECD1C250, 8 bytes long.
Data: < ( > 00 00 28 ED 9D 01 00 00
{309} normal block at 0x0000019DECD1C3E0, 8 bytes long.
Data: < > F0 CE D1 EC 9D 01 00 00
{300} normal block at 0x0000019DECCFEDD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000019DECD1C2F0, 16 bytes long.
Data: < > E8 BD D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000019DECD1C5C0, 16 bytes long.
Data: < > C0 BD D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000019DECD12CC0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000019DECD1C430, 16 bytes long.
Data: < > 98 BD D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000019DECD1C6B0, 16 bytes long.
Data: <p > 70 BD D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000019DECD1CB10, 16 bytes long.
Data: <H > 48 BD D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000019DECD163E0, 16 bytes long.
Data: < > 20 BD D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000019DECD14B90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000019DECD162A0, 16 bytes long.
Data: <x@ > 78 40 D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000019DECD12C60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000019DECD15F80, 16 bytes long.
Data: <P@ > 50 40 D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019DECD16ED0, 16 bytes long.
Data: <(@ > 28 40 D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000019DECD16B60, 16 bytes long.
Data: < @ > 00 40 D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019DECD16B10, 16 bytes long.
Data: < ? > D8 3F D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019DECD16A20, 16 bytes long.
Data: < ? > B0 3F D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019DECD168E0, 16 bytes long.
Data: < ? > 88 3F D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019DECD132C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000019DECD164D0, 16 bytes long.
Data: <`? > 60 3F D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019DECD13F60, 320 bytes long.
Data: < d 2 > D0 64 D1 EC 9D 01 00 00 C0 32 D1 EC 9D 01 00 00
{279} normal block at 0x0000019DECD16250, 16 bytes long.
Data: < > 00 BD D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019DECD16200, 16 bytes long.
Data: < > D8 BC D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000019DECD12C00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000019DECD167F0, 16 bytes long.
Data: < > B0 BC D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019DECD133E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000019DECD16610, 16 bytes long.
Data: < > F8 BB D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019DECD16520, 16 bytes long.
Data: < > D0 BB D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019DECD16110, 16 bytes long.
Data: < > A8 BB D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000019DECD16480, 16 bytes long.
Data: < > 80 BB D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019DECD16E30, 16 bytes long.
Data: <X > 58 BB D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000019DECD16DE0, 16 bytes long.
Data: <0 > 30 BB D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000019DECD16CF0, 16 bytes long.
Data: < J > B0 4A D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019DECD14AB0, 40 bytes long.
Data: < l pL > F0 6C D1 EC 9D 01 00 00 70 4C D3 EC 9D 01 00 00
{265} normal block at 0x0000019DECD161B0, 16 bytes long.
Data: < > 10 BB D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019DECD16C50, 16 bytes long.
Data: < > E8 BA D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000019DECD12AE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000019DECD16160, 16 bytes long.
Data: < > C0 BA D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019DECD1BAC0, 992 bytes long.
Data: <`a * > 60 61 D1 EC 9D 01 00 00 E0 2A D1 EC 9D 01 00 00
{97} normal block at 0x0000019DECD12BA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000019DECD16750, 16 bytes long.
Data: < H > F0 48 D1 EC 9D 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000019DECD148F0, 40 bytes long.
Data: <Pg + > 50 67 D1 EC 9D 01 00 00 A0 2B D1 EC 9D 01 00 00
{72} normal block at 0x0000019DECD16430, 16 bytes long.
Data: < V > 80 EA 1C 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000019DECD16840, 16 bytes long.
Data: <@ V > 40 E9 1C 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000019DECD16660, 16 bytes long.
Data: < W V > F8 57 19 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000019DECD16AC0, 16 bytes long.
Data: < W V > D8 57 19 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000019DECD166B0, 16 bytes long.
Data: <P V > 50 04 19 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000019DECD16D90, 16 bytes long.
Data: <0 V > 30 04 19 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000019DECD16340, 16 bytes long.
Data: < V > E0 02 19 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000019DECD0D0D0, 16 bytes long.
Data: < V > 10 04 19 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019DECD0DD00, 16 bytes long.
Data: <p V > 70 04 19 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000019DECD0DA80, 16 bytes long.
Data: < V > 18 C0 17 56 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra