Task 38602999
| Name | PTP1B_A01_A17_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND4633_0 |
| Workunit | 31557323 |
| Created | 10 Apr 2026, 10:22:59 UTC |
| Sent | 10 Apr 2026, 10:23:08 UTC |
| Report deadline | 15 Apr 2026, 10:23:08 UTC |
| Received | 11 Apr 2026, 3:25:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 632045 |
| Run time | 7 hours 19 min 19 sec |
| CPU time | 6 hours 59 min 52 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 | 567.57 MB |
| Peak swap size | 8.22 GB |
| Peak disk usage | 3.00 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:26:19 (16308): wrapper (7.9.26016): starting
19:26:19 (16308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A17_0.pdb
QB_A01_A17_0.xml
QB_A01_A17.inpcrd
QB_A01_A17_input.yaml
QB_A01_A17.pdb
QB_A01_A17.prmtop
QB_A01_A17_sys.xml
run.bat
run.sh
19:26:20 (16308): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:26:20 (16308): 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.
22:24:09 (29100): wrapper (7.9.26016): starting
22:24:09 (29100): 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.
04:05:37 (27508): wrapper (7.9.26016): starting
04:05:37 (27508): 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.
10:29:45 (22844): wrapper (7.9.26016): starting
10:29:45 (22844): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
12:21:47 (22844): C:/Windows/system32/cmd.exe exited; CPU time 6541.687500
12:21:47 (22844): 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: 150047060 bytes.
Dumping objects ->
{1845} normal block at 0x000001B2F6CB3AE0, 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 0x000001B2F6CB3A70, 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 0x000001B2F6CB3920, 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 0x000001B2F6CB36F0, 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 0x000001B2F6CB3CA0, 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 0x000001B2F6CB4AC0, 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 0x000001B2F6CBCCC0, 8 bytes long.
Data: < + > 00 00 2B F7 B2 01 00 00
{309} normal block at 0x000001B2F6CBCC70, 8 bytes long.
Data: <@ > 40 DB CB F6 B2 01 00 00
{300} normal block at 0x000001B2F6CA1CD0, 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 0x000001B2F6CBCE00, 16 bytes long.
Data: <8 > 38 CA CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B2F6CBD1C0, 16 bytes long.
Data: < > 10 CA CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B2F6CB58A0, 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 0x000001B2F6CBCF40, 16 bytes long.
Data: < > E8 C9 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B2F6CBCFE0, 16 bytes long.
Data: < > C0 C9 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B2F6CBCF90, 16 bytes long.
Data: < > 98 C9 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B2F6CB7810, 16 bytes long.
Data: <p > 70 C9 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B2F6CB3C30, 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 0x000001B2F6CB7770, 16 bytes long.
Data: <XJ > 58 4A CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B2F6CB5A80, 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 0x000001B2F6CB74A0, 16 bytes long.
Data: <0J > 30 4A CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B2F6CB7680, 16 bytes long.
Data: < J > 08 4A CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B2F6CB7AE0, 16 bytes long.
Data: < I > E0 49 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B2F6CB7540, 16 bytes long.
Data: < I > B8 49 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B2F6CB7A90, 16 bytes long.
Data: < I > 90 49 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B2F6CB7450, 16 bytes long.
Data: <hI > 68 49 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B2F6CB52A0, 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 0x000001B2F6CB7310, 16 bytes long.
Data: <@I > 40 49 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B2F6CB4940, 320 bytes long.
Data: < s R > 10 73 CB F6 B2 01 00 00 A0 52 CB F6 B2 01 00 00
{279} normal block at 0x000001B2F6CB70E0, 16 bytes long.
Data: <P > 50 C9 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B2F6CB7720, 16 bytes long.
Data: <( > 28 C9 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B2F6CB55A0, 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 0x000001B2F6CB7040, 16 bytes long.
Data: < > 00 C9 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B2F6CB50C0, 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 0x000001B2F6CB7590, 16 bytes long.
Data: <H > 48 C8 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B2F6CB7400, 16 bytes long.
Data: < > 20 C8 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B2F6CB73B0, 16 bytes long.
Data: < > F8 C7 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B2F6CB6F00, 16 bytes long.
Data: < > D0 C7 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B2F6CB75E0, 16 bytes long.
Data: < > A8 C7 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B2F6CB7950, 16 bytes long.
Data: < > 80 C7 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B2F6CB7360, 16 bytes long.
Data: < : > 00 3A CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B2F6CB3A00, 40 bytes long.
Data: <`s J > 60 73 CB F6 B2 01 00 00 C0 4A CB F6 B2 01 00 00
{265} normal block at 0x000001B2F6CB72C0, 16 bytes long.
Data: <` > 60 C7 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B2F6CB6EB0, 16 bytes long.
Data: <8 > 38 C7 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B2F6CB57E0, 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 0x000001B2F6CB6CD0, 16 bytes long.
Data: < > 10 C7 CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B2F6CBC710, 992 bytes long.
Data: < l W > D0 6C CB F6 B2 01 00 00 E0 57 CB F6 B2 01 00 00
{97} normal block at 0x000001B2F6CB53C0, 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 0x000001B2F6CB6E60, 16 bytes long.
Data: < = > 80 3D CB F6 B2 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001B2F6CB3D80, 40 bytes long.
Data: <`n S > 60 6E CB F6 B2 01 00 00 C0 53 CB F6 B2 01 00 00
{72} normal block at 0x000001B2F6CB7270, 16 bytes long.
Data: < X > 80 EA 93 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B2F6CB6FA0, 16 bytes long.
Data: <@ X > 40 E9 93 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B2F6CB6D20, 16 bytes long.
Data: < W X > F8 57 90 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B2F6CB7A40, 16 bytes long.
Data: < W X > D8 57 90 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B2F6CB77C0, 16 bytes long.
Data: <P X > 50 04 90 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B2F6CB6DC0, 16 bytes long.
Data: <0 X > 30 04 90 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B2F6CB79A0, 16 bytes long.
Data: < X > E0 02 90 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B2F6CADCD0, 16 bytes long.
Data: < X > 10 04 90 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B2F6CADC30, 16 bytes long.
Data: <p X > 70 04 90 58 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B2F6CADBE0, 16 bytes long.
Data: < X > 18 C0 8E 58 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra