Task 38619010
| Name | p38_2_A27_A26_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND4555_0 |
| Workunit | 31570420 |
| Created | 18 Apr 2026, 17:50:12 UTC |
| Sent | 18 Apr 2026, 17:50:18 UTC |
| Report deadline | 23 Apr 2026, 17:50:18 UTC |
| Received | 19 Apr 2026, 3:32:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648094 |
| Run time | 6 hours 47 min 12 sec |
| CPU time | 6 hours 20 min 42 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,155.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 699.13 MB |
| Peak swap size | 12.99 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:25:24 (6688): wrapper (7.9.26016): starting
15:25:24 (6688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
15:25:25 (6688): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:25:25 (6688): 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.
tar: run.log: file changed as we read it
22:11:52 (6688): C:/Windows/system32/cmd.exe exited; CPU time 22842.250000
22:11:52 (6688): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 bytes in 8 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: 286154987 bytes.
Dumping objects ->
{3835567} normal block at 0x000002B91B063140, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835556} normal block at 0x000002B91B062E30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x000002B91B063300, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835534} normal block at 0x000002B91B0630D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835523} normal block at 0x000002B91B062F80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835492} normal block at 0x000002B91CD46980, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835481} normal block at 0x000002B91B04E120, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835478} normal block at 0x000002B91B05D770, 8 bytes long.
Data: < S ¹ > 00 00 53 1B B9 02 00 00
{3834701} normal block at 0x000002B91B04E2B0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000002B91B05DD10, 8 bytes long.
Data: < 4 ¹ > A0 34 06 1B B9 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002B91B0510A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002B91B051860, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000002B91B063E40, 16 bytes long.
Data: <ÈP ¹ > C8 50 06 1B B9 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002B91B064020, 16 bytes long.
Data: < P ¹ > A0 50 06 1B B9 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002B91B060770, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000002B91B063DF0, 16 bytes long.
Data: <xP ¹ > 78 50 06 1B B9 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002B91B0645C0, 16 bytes long.
Data: <PP ¹ > 50 50 06 1B B9 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002B91B064570, 16 bytes long.
Data: <(P ¹ > 28 50 06 1B B9 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002B91B0642F0, 16 bytes long.
Data: < P ¹ > 00 50 06 1B B9 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002B91B0557E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000002B91B0647F0, 16 bytes long.
Data: < ð ¹ > 88 F0 04 1B B9 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002B91B060B90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000002B91B0642A0, 16 bytes long.
Data: <`ð ¹ > 60 F0 04 1B B9 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002B91B064250, 16 bytes long.
Data: <8ð ¹ > 38 F0 04 1B B9 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002B91B064200, 16 bytes long.
Data: < ð ¹ > 10 F0 04 1B B9 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002B91B0643E0, 16 bytes long.
Data: <èï ¹ > E8 EF 04 1B B9 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002B91B0647A0, 16 bytes long.
Data: <Àï ¹ > C0 EF 04 1B B9 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002B91B063B70, 16 bytes long.
Data: < ï ¹ > 98 EF 04 1B B9 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002B91B060A70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000002B91B063C10, 16 bytes long.
Data: <pï ¹ > 70 EF 04 1B B9 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002B91B04EF70, 320 bytes long.
Data: < < ¹ p ¹ > 10 3C 06 1B B9 02 00 00 70 0A 06 1B B9 02 00 00
{272} normal block at 0x000002B91B0641B0, 16 bytes long.
Data: <àO ¹ > E0 4F 06 1B B9 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002B91B063A80, 16 bytes long.
Data: <¸O ¹ > B8 4F 06 1B B9 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002B91B0607D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000002B91B064700, 16 bytes long.
Data: < O ¹ > 90 4F 06 1B B9 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002B91B060710, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000002B91B064750, 16 bytes long.
Data: <ØN ¹ > D8 4E 06 1B B9 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002B91B063B20, 16 bytes long.
Data: <°N ¹ > B0 4E 06 1B B9 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002B91B064610, 16 bytes long.
Data: < N ¹ > 88 4E 06 1B B9 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002B91B064520, 16 bytes long.
Data: <`N ¹ > 60 4E 06 1B B9 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002B91B063DA0, 16 bytes long.
Data: <8N ¹ > 38 4E 06 1B B9 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002B91B0646B0, 16 bytes long.
Data: < N ¹ > 10 4E 06 1B B9 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002B91B064390, 16 bytes long.
Data: < Ä ¹ > 20 C4 04 1B B9 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002B91B04C420, 40 bytes long.
Data: < C ¹ iÔ ¹ > 90 43 06 1B B9 02 00 00 80 69 D4 1C B9 02 00 00
{258} normal block at 0x000002B91B063EE0, 16 bytes long.
Data: <ðM ¹ > F0 4D 06 1B B9 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002B91B063BC0, 16 bytes long.
Data: <ÈM ¹ > C8 4D 06 1B B9 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002B91B060E30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000002B91B064070, 16 bytes long.
Data: < M ¹ > A0 4D 06 1B B9 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002B91B064DA0, 992 bytes long.
Data: <p@ ¹ 0 ¹ > 70 40 06 1B B9 02 00 00 30 0E 06 1B B9 02 00 00
{90} normal block at 0x000002B91B0606B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000002B91B05D220, 16 bytes long.
Data: < ® ¹ > A0 AE 04 1B B9 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000002B91B04AEA0, 40 bytes long.
Data: < Ò ¹ ° ¹ > 20 D2 05 1B B9 02 00 00 B0 06 06 1B B9 02 00 00
{67} normal block at 0x000002B91B05DE50, 16 bytes long.
Data: < ê\ ö > 80 EA 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002B91B05DE00, 16 bytes long.
Data: <@é\ ö > 40 E9 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002B91B05D9F0, 16 bytes long.
Data: <øWY ö > F8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002B91B05D360, 16 bytes long.
Data: <ØWY ö > D8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002B91B05D7C0, 16 bytes long.
Data: <P Y ö > 50 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002B91B05DBD0, 16 bytes long.
Data: <0 Y ö > 30 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002B91B05DB30, 16 bytes long.
Data: <à Y ö > E0 02 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002B91B05D9A0, 16 bytes long.
Data: < Y ö > 10 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002B91B05D040, 16 bytes long.
Data: <p Y ö > 70 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002B91B05D630, 16 bytes long.
Data: < ÀW ö > 18 C0 57 04 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra