Task 38644220
| Name | tnks2_A08_A14_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND4321_0 |
| Workunit | 31589965 |
| Created | 8 May 2026, 8:10:25 UTC |
| Sent | 8 May 2026, 8:10:28 UTC |
| Report deadline | 13 May 2026, 8:10:28 UTC |
| Received | 8 May 2026, 13:20:45 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 588349 |
| Run time | 4 hours 37 min 51 sec |
| CPU time | 4 hours 37 min 51 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 31,429.23 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 556.92 MB |
| Peak swap size | 6.67 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:12:53 (73320): wrapper (7.9.26016): starting
04:12:53 (73320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A14_0.pdb
QB_A08_A14_0.xml
QB_A08_A14.inpcrd
QB_A08_A14_input.yaml
QB_A08_A14.pdb
QB_A08_A14.prmtop
QB_A08_A14_sys.xml
run.bat
run.sh
04:12:54 (73320): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:12:54 (73320): 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 'D:\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 'D:\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
09:19:51 (73320): C:/Windows/system32/cmd.exe exited; CPU time 16671.359375
09:19:51 (73320): called boinc_finish(0)
0 bytes in 0 Free Blocks.
732 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: 430886027 bytes.
Dumping objects ->
{3835300} normal block at 0x00000272DA4C5D60, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835289} normal block at 0x00000272D88269A0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835278} normal block at 0x00000272D8826930, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835267} normal block at 0x00000272D8826BD0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835256} normal block at 0x00000272D88268C0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835225} normal block at 0x00000272DA438550, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835214} normal block at 0x00000272D8811230, 238 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) : {3835211} normal block at 0x00000272D881F3C0, 8 bytes long.
Data: < ÊØr > 00 00 CA D8 72 02 00 00
{3834591} normal block at 0x00000272D88264A0, 238 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833969} normal block at 0x00000272D881EA10, 8 bytes long.
Data: < æ Ør > 10 E6 80 D8 72 02 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000272D88122C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000272D8812A60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x00000272D8827910, 16 bytes long.
Data: < …‚Ør > 18 85 82 D8 72 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000272D8827FF0, 16 bytes long.
Data: <ð„‚Ør > F0 84 82 D8 72 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000272D8820B10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x00000272D88272D0, 16 bytes long.
Data: <È„‚Ør > C8 84 82 D8 72 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000272D8827780, 16 bytes long.
Data: < „‚Ør > A0 84 82 D8 72 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000272D8827FA0, 16 bytes long.
Data: <x„‚Ør > 78 84 82 D8 72 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000272D8827280, 16 bytes long.
Data: <P„‚Ør > 50 84 82 D8 72 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000272D8826700, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x00000272D8827F00, 16 bytes long.
Data: <h Ør > 68 01 81 D8 72 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000272D8820FF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x00000272D8827960, 16 bytes long.
Data: <@ Ør > 40 01 81 D8 72 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000272D88275F0, 16 bytes long.
Data: < Ør > 18 01 81 D8 72 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000272D88275A0, 16 bytes long.
Data: <ð Ør > F0 00 81 D8 72 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000272D8827550, 16 bytes long.
Data: <È Ør > C8 00 81 D8 72 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000272D8827EB0, 16 bytes long.
Data: <  Ør > A0 00 81 D8 72 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000272D8828130, 16 bytes long.
Data: <x Ør > 78 00 81 D8 72 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000272D8821290, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x00000272D8827730, 16 bytes long.
Data: <P Ør > 50 00 81 D8 72 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000272D8810050, 320 bytes long.
Data: <0w‚Ør ‚Ør > 30 77 82 D8 72 02 00 00 90 12 82 D8 72 02 00 00
{280} normal block at 0x00000272D8827F50, 16 bytes long.
Data: <0„‚Ør > 30 84 82 D8 72 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000272D8827E60, 16 bytes long.
Data: < „‚Ør > 08 84 82 D8 72 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000272D8820870, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x00000272D8827E10, 16 bytes long.
Data: <àƒ‚Ør > E0 83 82 D8 72 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000272D8821350, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x00000272D88277D0, 16 bytes long.
Data: <(ƒ‚Ør > 28 83 82 D8 72 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000272D8827460, 16 bytes long.
Data: < ƒ‚Ør > 00 83 82 D8 72 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000272D8827C30, 16 bytes long.
Data: <Ø‚‚Ør > D8 82 82 D8 72 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000272D88278C0, 16 bytes long.
Data: <°‚‚Ør > B0 82 82 D8 72 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000272D8827500, 16 bytes long.
Data: < ‚‚Ør > 88 82 82 D8 72 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000272D8827D70, 16 bytes long.
Data: <`‚‚Ør > 60 82 82 D8 72 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000272D8827230, 16 bytes long.
Data: < j‚Ør > 10 6A 82 D8 72 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000272D8826A10, 40 bytes long.
Data: <0r‚Ør P…CÚr > 30 72 82 D8 72 02 00 00 50 85 43 DA 72 02 00 00
{266} normal block at 0x00000272D8827D20, 16 bytes long.
Data: <@‚‚Ør > 40 82 82 D8 72 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000272D8827870, 16 bytes long.
Data: < ‚‚Ør > 18 82 82 D8 72 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000272D8820F90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x00000272D88280E0, 16 bytes long.
Data: <ð ‚Ør > F0 81 82 D8 72 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000272D88281F0, 992 bytes long.
Data: <à ‚Ør ‚Ør > E0 80 82 D8 72 02 00 00 90 0F 82 D8 72 02 00 00
{98} normal block at 0x00000272D8820930, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x00000272D881E560, 16 bytes long.
Data: < ó Ør > 90 F3 80 D8 72 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x00000272D880F390, 40 bytes long.
Data: <`å Ør 0 ‚Ør > 60 E5 81 D8 72 02 00 00 30 09 82 D8 72 02 00 00
{75} normal block at 0x00000272D881EBA0, 16 bytes long.
Data: < êÛ›ö > 80 EA DB 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000272D881E830, 16 bytes long.
Data: <@éÛ›ö > 40 E9 DB 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000272D881E7E0, 16 bytes long.
Data: <øWØ›ö > F8 57 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000272D881E790, 16 bytes long.
Data: <ØWØ›ö > D8 57 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000272D881F370, 16 bytes long.
Data: <P Ø›ö > 50 04 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000272D881F050, 16 bytes long.
Data: <0 Ø›ö > 30 04 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000272D881ECE0, 16 bytes long.
Data: <à Ø›ö > E0 02 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000272D881F230, 16 bytes long.
Data: < Ø›ö > 10 04 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000272D881EA60, 16 bytes long.
Data: <p Ø›ö > 70 04 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000272D881E9C0, 16 bytes long.
Data: < ÀÖ›ö > 18 C0 D6 9B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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