Task 38611356
| Name | tnks2_A02_A26_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND1868_0 |
| Workunit | 31564105 |
| Created | 15 Apr 2026, 18:44:06 UTC |
| Sent | 15 Apr 2026, 18:44:10 UTC |
| Report deadline | 20 Apr 2026, 18:44:10 UTC |
| Received | 16 Apr 2026, 0:35:42 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 594479 |
| Run time | 5 hours 27 min 17 sec |
| CPU time | 5 hours 27 min 17 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 8,104.15 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 537.01 MB |
| Peak swap size | 6.63 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
20:47:44 (17868): wrapper (7.9.26016): starting
20:47:44 (17868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
20:47:45 (17868): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:47:45 (17868): 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\1\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\1\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.
22:59:05 (23568): wrapper (7.9.26016): starting
22:59:05 (23568): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
02:34:41 (23568): C:/Windows/system32/cmd.exe exited; CPU time 12974.250000
02:34:41 (23568): 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: 217009574 bytes.
Dumping objects ->
{3849964} normal block at 0x0000023982BCAB50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849953} normal block at 0x0000023982BCA290, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849942} normal block at 0x0000023982BCAAE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849931} normal block at 0x0000023982BCB170, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849920} normal block at 0x0000023982BCAA70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849889} normal block at 0x00000239848DCD50, 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) : {3849876} normal block at 0x0000023982B9E080, 8 bytes long.
Data: < ƒ9 > 00 00 1A 83 39 02 00 00
{3848654} normal block at 0x0000023982B9E350, 8 bytes long.
Data: <°Û¸‚9 > B0 DB B8 82 39 02 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000023982B90D20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000023982B92360, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x0000023982BA7060, 16 bytes long.
Data: <È º‚9 > C8 80 BA 82 39 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000023982BA7C90, 16 bytes long.
Data: <  º‚9 > A0 80 BA 82 39 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000023982BA0820, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x0000023982BA7740, 16 bytes long.
Data: <x º‚9 > 78 80 BA 82 39 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000023982BA7380, 16 bytes long.
Data: <P º‚9 > 50 80 BA 82 39 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000023982BA7650, 16 bytes long.
Data: <( º‚9 > 28 80 BA 82 39 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023982BA7150, 16 bytes long.
Data: < º‚9 > 00 80 BA 82 39 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000023982BA1BC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x0000023982BA7BA0, 16 bytes long.
Data: <È ¹‚9 > C8 02 B9 82 39 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023982BA0460, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x0000023982BA7A10, 16 bytes long.
Data: <  ¹‚9 > A0 02 B9 82 39 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023982BA79C0, 16 bytes long.
Data: <x ¹‚9 > 78 02 B9 82 39 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023982BA7970, 16 bytes long.
Data: <P ¹‚9 > 50 02 B9 82 39 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023982BA77E0, 16 bytes long.
Data: <( ¹‚9 > 28 02 B9 82 39 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023982BA71F0, 16 bytes long.
Data: < ¹‚9 > 00 02 B9 82 39 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023982BA6F20, 16 bytes long.
Data: <Ø ¹‚9 > D8 01 B9 82 39 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023982B9FF80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x0000023982BA7290, 16 bytes long.
Data: <° ¹‚9 > B0 01 B9 82 39 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023982B901B0, 320 bytes long.
Data: < rº‚9 ÿ¹‚9 > 90 72 BA 82 39 02 00 00 80 FF B9 82 39 02 00 00
{281} normal block at 0x0000023982BA78D0, 16 bytes long.
Data: <à º‚9 > E0 7F BA 82 39 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023982BA6E30, 16 bytes long.
Data: <¸ º‚9 > B8 7F BA 82 39 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023982BA0220, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x0000023982BA76F0, 16 bytes long.
Data: < º‚9 > 90 7F BA 82 39 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023982B9FD40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x0000023982BA7BF0, 16 bytes long.
Data: <Ø~º‚9 > D8 7E BA 82 39 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023982BA70B0, 16 bytes long.
Data: <°~º‚9 > B0 7E BA 82 39 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023982BA76A0, 16 bytes long.
Data: < ~º‚9 > 88 7E BA 82 39 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023982BA7790, 16 bytes long.
Data: <`~º‚9 > 60 7E BA 82 39 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023982BA7B00, 16 bytes long.
Data: <8~º‚9 > 38 7E BA 82 39 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023982BA7600, 16 bytes long.
Data: < ~º‚9 > 10 7E BA 82 39 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023982BA7B50, 16 bytes long.
Data: < º‚9 > 20 20 BA 82 39 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023982BA2020, 40 bytes long.
Data: <P{º‚9 PÍ „9 > 50 7B BA 82 39 02 00 00 50 CD 8D 84 39 02 00 00
{267} normal block at 0x0000023982BA7C40, 16 bytes long.
Data: <ð}º‚9 > F0 7D BA 82 39 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023982BA6F70, 16 bytes long.
Data: <È}º‚9 > C8 7D BA 82 39 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023982BA02E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x0000023982BA7AB0, 16 bytes long.
Data: < }º‚9 > A0 7D BA 82 39 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023982BA7DA0, 992 bytes long.
Data: <°zº‚9 à º‚9 > B0 7A BA 82 39 02 00 00 E0 02 BA 82 39 02 00 00
{99} normal block at 0x0000023982B9FA40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x0000023982B9DA40, 16 bytes long.
Data: <à!º‚9 > E0 21 BA 82 39 02 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x0000023982BA21E0, 40 bytes long.
Data: <@Ú¹‚9 @ú¹‚9 > 40 DA B9 82 39 02 00 00 40 FA B9 82 39 02 00 00
{76} normal block at 0x0000023982B9E4E0, 16 bytes long.
Data: < êó¥ö > 80 EA F3 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000023982B9E030, 16 bytes long.
Data: <@éó¥ö > 40 E9 F3 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000023982B9D900, 16 bytes long.
Data: <øWð¥ö > F8 57 F0 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000023982B9E260, 16 bytes long.
Data: <ØWð¥ö > D8 57 F0 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000023982B9E170, 16 bytes long.
Data: <P ð¥ö > 50 04 F0 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000023982B9E0D0, 16 bytes long.
Data: <0 ð¥ö > 30 04 F0 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023982B9D770, 16 bytes long.
Data: <à ð¥ö > E0 02 F0 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023982B9E210, 16 bytes long.
Data: < ð¥ö > 10 04 F0 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023982B9D630, 16 bytes long.
Data: <p ð¥ö > 70 04 F0 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023982B9E530, 16 bytes long.
Data: < Àî¥ö > 18 C0 EE A5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra