Task 38623945
| Name | TYK2_A09_A05_r0_4-QUICO_ATM_OpenFF_TYK2-5-6-RND4513_0 |
| Workunit | 31574478 |
| Created | 22 Apr 2026, 5:03:25 UTC |
| Sent | 22 Apr 2026, 5:03:27 UTC |
| Report deadline | 27 Apr 2026, 5:03:27 UTC |
| Received | 22 Apr 2026, 10:48:18 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 618582 |
| Run time | 4 hours 46 min 14 sec |
| CPU time | 4 hours 46 min 14 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 83,073.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 247.32 MB |
| Peak swap size | 13.16 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
23:02:44 (520): wrapper (7.9.26016): starting
23:02:44 (520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A05_0.pdb
QB_A09_A05_0.xml
QB_A09_A05.inpcrd
QB_A09_A05_input.yaml
QB_A09_A05.pdb
QB_A09_A05.prmtop
QB_A09_A05_sys.xml
run.bat
run.sh
23:02:46 (520): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:02:46 (520): 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.
tar: run.log: file changed as we read it
03:44:50 (520): C:/Windows/system32/cmd.exe exited; CPU time 17174.671875
03:44:50 (520): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 225246297 bytes.
Dumping objects ->
{3835322} normal block at 0x00000154D6BB9020, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835311} normal block at 0x00000154D6BB8ED0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835300} normal block at 0x00000154D6BB8680, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835289} normal block at 0x00000154D4F15780, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835278} normal block at 0x00000154D4F159B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835247} normal block at 0x00000154D6B65D80, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x00000154D4F13E20, 155 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) : {3835233} normal block at 0x00000154D4F0CBB0, 8 bytes long.
Data: < FÕT > 00 00 46 D5 54 01 00 00
{3834585} normal block at 0x00000154D4F13720, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x00000154D4F0CAC0, 8 bytes long.
Data: < æ¦ÖT > 80 E6 A6 D6 54 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000154D4F01E90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000154D4EFCB40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000154D4F15E40, 16 bytes long.
Data: <(qñÔT > 28 71 F1 D4 54 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000154D4F16890, 16 bytes long.
Data: < qñÔT > 00 71 F1 D4 54 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000154D4F10B40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x00000154D4F163E0, 16 bytes long.
Data: <ØpñÔT > D8 70 F1 D4 54 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000154D4F15FD0, 16 bytes long.
Data: <°pñÔT > B0 70 F1 D4 54 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000154D4F160C0, 16 bytes long.
Data: < pñÔT > 88 70 F1 D4 54 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000154D4F16520, 16 bytes long.
Data: <`pñÔT > 60 70 F1 D4 54 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000154D4F15D30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000154D4F16D90, 16 bytes long.
Data: <¨ýïÔT > A8 FD EF D4 54 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000154D4F10CC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000154D4F16840, 16 bytes long.
Data: < ýïÔT > 80 FD EF D4 54 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000154D4F166B0, 16 bytes long.
Data: <XýïÔT > 58 FD EF D4 54 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000154D4F167A0, 16 bytes long.
Data: <0ýïÔT > 30 FD EF D4 54 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000154D4F15E90, 16 bytes long.
Data: < ýïÔT > 08 FD EF D4 54 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000154D4F15F80, 16 bytes long.
Data: <àüïÔT > E0 FC EF D4 54 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000154D4F16CF0, 16 bytes long.
Data: <¸üïÔT > B8 FC EF D4 54 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000154D4F10F00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000154D4F16660, 16 bytes long.
Data: < üïÔT > 90 FC EF D4 54 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000154D4EFFC90, 320 bytes long.
Data: <`fñÔT ñÔT > 60 66 F1 D4 54 01 00 00 00 0F F1 D4 54 01 00 00
{276} normal block at 0x00000154D4F16570, 16 bytes long.
Data: <@pñÔT > 40 70 F1 D4 54 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000154D4F16480, 16 bytes long.
Data: < pñÔT > 18 70 F1 D4 54 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000154D4F11200, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000154D4F164D0, 16 bytes long.
Data: <ðoñÔT > F0 6F F1 D4 54 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000154D4F10960, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000154D4F16430, 16 bytes long.
Data: <8oñÔT > 38 6F F1 D4 54 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000154D4F161B0, 16 bytes long.
Data: < oñÔT > 10 6F F1 D4 54 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000154D4F167F0, 16 bytes long.
Data: <ènñÔT > E8 6E F1 D4 54 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000154D4F16750, 16 bytes long.
Data: <ÀnñÔT > C0 6E F1 D4 54 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000154D4F15EE0, 16 bytes long.
Data: < nñÔT > 98 6E F1 D4 54 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000154D4F168E0, 16 bytes long.
Data: <pnñÔT > 70 6E F1 D4 54 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000154D4F16AC0, 16 bytes long.
Data: <P\ñÔT > 50 5C F1 D4 54 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000154D4F15C50, 40 bytes long.
Data: <ÀjñÔT ]¶ÖT > C0 6A F1 D4 54 01 00 00 80 5D B6 D6 54 01 00 00
{262} normal block at 0x00000154D4F16200, 16 bytes long.
Data: <PnñÔT > 50 6E F1 D4 54 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000154D4F165C0, 16 bytes long.
Data: <(nñÔT > 28 6E F1 D4 54 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000154D4F106C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000154D4F16CA0, 16 bytes long.
Data: < nñÔT > 00 6E F1 D4 54 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000154D4F16E00, 992 bytes long.
Data: < lñÔT À ñÔT > A0 6C F1 D4 54 01 00 00 C0 06 F1 D4 54 01 00 00
{94} normal block at 0x00000154D4F10900, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000154D4F0CDE0, 16 bytes long.
Data: < ZñÔT > 90 5A F1 D4 54 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000154D4F15A90, 40 bytes long.
Data: <àÍðÔT ñÔT > E0 CD F0 D4 54 01 00 00 00 09 F1 D4 54 01 00 00
{71} normal block at 0x00000154D4F0CA20, 16 bytes long.
Data: < êÁ ÷ > 80 EA C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000154D4F0D5B0, 16 bytes long.
Data: <@éÁ ÷ > 40 E9 C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000154D4F0D560, 16 bytes long.
Data: <øW¾ ÷ > F8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000154D4F0D510, 16 bytes long.
Data: <ØW¾ ÷ > D8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000154D4F0CA70, 16 bytes long.
Data: <P ¾ ÷ > 50 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000154D4F0CB60, 16 bytes long.
Data: <0 ¾ ÷ > 30 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000154D4F0D380, 16 bytes long.
Data: <à ¾ ÷ > E0 02 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000154D4F0CB10, 16 bytes long.
Data: < ¾ ÷ > 10 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000154D4F0D4C0, 16 bytes long.
Data: <p ¾ ÷ > 70 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000154D4F0CED0, 16 bytes long.
Data: < À¼ ÷ > 18 C0 BC 8F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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