Task 38641289
| Name | tnks2_A05_A11_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-2-6-RND9398_0 |
| Workunit | 31588493 |
| Created | 2 May 2026, 11:38:33 UTC |
| Sent | 2 May 2026, 11:38:34 UTC |
| Report deadline | 7 May 2026, 11:38:34 UTC |
| Received | 14 May 2026, 12:11:49 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 630739 |
| Run time | 10 hours 38 min 12 sec |
| CPU time | 10 hours 24 min 51 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 15,305.35 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 544.25 MB |
| Peak swap size | 11.12 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:41:21 (39768): wrapper (7.9.26016): starting
11:41:21 (39768): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A11_0.pdb
QB_A05_A11_0.xml
QB_A05_A11.inpcrd
QB_A05_A11_input.yaml
QB_A05_A11.pdb
QB_A05_A11.prmtop
QB_A05_A11_sys.xml
run.bat
run.sh
11:41:23 (39768): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:41:23 (39768): 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
22:17:28 (39768): C:/Windows/system32/cmd.exe exited; CPU time 37491.625000
22:17:28 (39768): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 852911145 bytes.
Dumping objects ->
{3835284} normal block at 0x0000027662DFD730, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835273} normal block at 0x0000027660FB5550, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835262} normal block at 0x0000027660FB54E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835251} normal block at 0x0000027660FB50F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835240} normal block at 0x0000027660FB5470, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835209} normal block at 0x0000027662E4A180, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835198} normal block at 0x0000027662E5EEC0, 102 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) : {3835195} normal block at 0x0000027660FAD660, 8 bytes long.
Data: < Sav > 00 00 53 61 76 02 00 00
{3834571} normal block at 0x0000027662E5E5D0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x0000027660FAD610, 8 bytes long.
Data: <PÚù`v > 50 DA F9 60 76 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000027660FA0FC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000027660FA1AC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000027660FB5990, 16 bytes long.
Data: < jû`v > 98 6A FB 60 76 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000027660FB62A0, 16 bytes long.
Data: <pjû`v > 70 6A FB 60 76 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000027660FB1050, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000027660FB5D50, 16 bytes long.
Data: <Hjû`v > 48 6A FB 60 76 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000027660FB66B0, 16 bytes long.
Data: < jû`v > 20 6A FB 60 76 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000027660FB5F30, 16 bytes long.
Data: <øiû`v > F8 69 FB 60 76 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027660FB60C0, 16 bytes long.
Data: <Ðiû`v > D0 69 FB 60 76 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027660FB51D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000027660FB5800, 16 bytes long.
Data: <Èüù`v > C8 FC F9 60 76 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000027660FB1530, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000027660FB58F0, 16 bytes long.
Data: < üù`v > A0 FC F9 60 76 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000027660FB5D00, 16 bytes long.
Data: <xüù`v > 78 FC F9 60 76 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000027660FB6610, 16 bytes long.
Data: <Püù`v > 50 FC F9 60 76 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027660FB65C0, 16 bytes long.
Data: <(üù`v > 28 FC F9 60 76 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027660FB5E90, 16 bytes long.
Data: < üù`v > 00 FC F9 60 76 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027660FB6570, 16 bytes long.
Data: <Øûù`v > D8 FB F9 60 76 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027660FB1950, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000027660FB6520, 16 bytes long.
Data: <°ûù`v > B0 FB F9 60 76 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027660F9FBB0, 320 bytes long.
Data: < eû`v P û`v > 20 65 FB 60 76 02 00 00 50 19 FB 60 76 02 00 00
{277} normal block at 0x0000027660FB5C10, 16 bytes long.
Data: <°iû`v > B0 69 FB 60 76 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000027660FB5DF0, 16 bytes long.
Data: < iû`v > 88 69 FB 60 76 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000027660FB0F90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000027660FB5EE0, 16 bytes long.
Data: <`iû`v > 60 69 FB 60 76 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000027660FB1290, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000027660FB6390, 16 bytes long.
Data: <¨hû`v > A8 68 FB 60 76 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027660FB5A80, 16 bytes long.
Data: < hû`v > 80 68 FB 60 76 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000027660FB5F80, 16 bytes long.
Data: <Xhû`v > 58 68 FB 60 76 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027660FB5850, 16 bytes long.
Data: <0hû`v > 30 68 FB 60 76 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027660FB5A30, 16 bytes long.
Data: < hû`v > 08 68 FB 60 76 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027660FB5CB0, 16 bytes long.
Data: <àgû`v > E0 67 FB 60 76 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027660FB59E0, 16 bytes long.
Data: < Pû`v > 10 50 FB 60 76 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000027660FB5010, 40 bytes long.
Data: <àYû`v ¡äbv > E0 59 FB 60 76 02 00 00 80 A1 E4 62 76 02 00 00
{263} normal block at 0x0000027660FB6340, 16 bytes long.
Data: <Àgû`v > C0 67 FB 60 76 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000027660FB6070, 16 bytes long.
Data: < gû`v > 98 67 FB 60 76 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000027660FB0BD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000027660FB5C60, 16 bytes long.
Data: <pgû`v > 70 67 FB 60 76 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000027660FB6770, 992 bytes long.
Data: <`\û`v Ð û`v > 60 5C FB 60 76 02 00 00 D0 0B FB 60 76 02 00 00
{95} normal block at 0x0000027660FB18F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000027660FAD750, 16 bytes long.
Data: < Öù`v > 20 D6 F9 60 76 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000027660F9D620, 40 bytes long.
Data: <P×ú`v ð û`v > 50 D7 FA 60 76 02 00 00 F0 18 FB 60 76 02 00 00
{72} normal block at 0x0000027660FAD5C0, 16 bytes long.
Data: < êH$÷ > 80 EA 48 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000027660FAD7F0, 16 bytes long.
Data: <@éH$÷ > 40 E9 48 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000027660FAD1B0, 16 bytes long.
Data: <øWE$÷ > F8 57 45 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000027660FAD520, 16 bytes long.
Data: <ØWE$÷ > D8 57 45 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027660FAD4D0, 16 bytes long.
Data: <P E$÷ > 50 04 45 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027660FAD570, 16 bytes long.
Data: <0 E$÷ > 30 04 45 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027660FAD480, 16 bytes long.
Data: <à E$÷ > E0 02 45 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027660FAD390, 16 bytes long.
Data: < E$÷ > 10 04 45 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027660FAD7A0, 16 bytes long.
Data: <p E$÷ > 70 04 45 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027660FADB60, 16 bytes long.
Data: < ÀC$÷ > 18 C0 43 24 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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