Task 38613451
| Name | CDK2_A02_A15_r0_2-QUICO_ATM_OpenFF_CDK2-3-6-RND5255_0 |
| Workunit | 31565929 |
| Created | 16 Apr 2026, 20:16:46 UTC |
| Sent | 16 Apr 2026, 20:16:55 UTC |
| Report deadline | 21 Apr 2026, 20:16:55 UTC |
| Received | 17 Apr 2026, 2:00:32 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642776 |
| Run time | 5 hours 43 min 37 sec |
| CPU time | 5 hours 48 min 52 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 31,078.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 811.05 MB |
| Peak swap size | 13.15 GB |
| Peak disk usage | 3.13 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:20:04 (29328): wrapper (7.9.26016): starting
22:20:04 (29328): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A15_0.pdb
QB_A02_A15_0.xml
QB_A02_A15.inpcrd
QB_A02_A15_input.yaml
QB_A02_A15.pdb
QB_A02_A15.prmtop
QB_A02_A15_sys.xml
run.bat
run.sh
22:20:06 (29328): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:20:06 (29328): 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\8\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\8\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
04:00:07 (29328): C:/Windows/system32/cmd.exe exited; CPU time 20932.078125
04:00:07 (29328): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 309415131 bytes.
Dumping objects ->
{3835318} normal block at 0x00000143A6C9D8C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835307} normal block at 0x00000143A6C9DD90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835296} normal block at 0x00000143A6C9E260, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835285} normal block at 0x00000143A6C9D690, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835274} normal block at 0x00000143A45950B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835243} normal block at 0x00000143A6CEBC30, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835232} normal block at 0x00000143A6CFED70, 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) : {3835229} normal block at 0x00000143A4589740, 8 bytes long.
Data: < ¤C > 00 00 88 A4 43 01 00 00
{3834583} normal block at 0x00000143A6CFF190, 102 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 0x00000143A4589650, 8 bytes long.
Data: <°Ÿ[¤C > B0 9F 5B A4 43 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000143A4581A00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000143A458AC40, 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 0x00000143A4597120, 16 bytes long.
Data: <XuY¤C > 58 75 59 A4 43 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000143A4596D10, 16 bytes long.
Data: <0uY¤C > 30 75 59 A4 43 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000143A4592BC0, 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 0x00000143A4597080, 16 bytes long.
Data: < uY¤C > 08 75 59 A4 43 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000143A4596CC0, 16 bytes long.
Data: <àtY¤C > E0 74 59 A4 43 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000143A4596DB0, 16 bytes long.
Data: <¸tY¤C > B8 74 59 A4 43 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000143A4596F40, 16 bytes long.
Data: < tY¤C > 90 74 59 A4 43 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000143A4594A90, 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 0x00000143A45962C0, 16 bytes long.
Data: <x X¤C > 78 07 58 A4 43 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000143A4592140, 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 0x00000143A4596A40, 16 bytes long.
Data: <P X¤C > 50 07 58 A4 43 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000143A4596EA0, 16 bytes long.
Data: <( X¤C > 28 07 58 A4 43 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000143A4596E50, 16 bytes long.
Data: < X¤C > 00 07 58 A4 43 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000143A45970D0, 16 bytes long.
Data: <Ø X¤C > D8 06 58 A4 43 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000143A4597030, 16 bytes long.
Data: <° X¤C > B0 06 58 A4 43 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000143A4596720, 16 bytes long.
Data: < X¤C > 88 06 58 A4 43 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000143A4592980, 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 0x00000143A4596630, 16 bytes long.
Data: <` X¤C > 60 06 58 A4 43 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000143A4580660, 320 bytes long.
Data: <0fY¤C )Y¤C > 30 66 59 A4 43 01 00 00 80 29 59 A4 43 01 00 00
{280} normal block at 0x00000143A4596D60, 16 bytes long.
Data: <ptY¤C > 70 74 59 A4 43 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000143A4596590, 16 bytes long.
Data: <HtY¤C > 48 74 59 A4 43 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000143A4592B60, 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 0x00000143A4596C70, 16 bytes long.
Data: < tY¤C > 20 74 59 A4 43 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000143A45925C0, 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 0x00000143A4596540, 16 bytes long.
Data: <hsY¤C > 68 73 59 A4 43 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000143A45969F0, 16 bytes long.
Data: <@sY¤C > 40 73 59 A4 43 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000143A4596FE0, 16 bytes long.
Data: < sY¤C > 18 73 59 A4 43 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000143A45969A0, 16 bytes long.
Data: <ðrY¤C > F0 72 59 A4 43 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000143A4596C20, 16 bytes long.
Data: <ÈrY¤C > C8 72 59 A4 43 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000143A4596950, 16 bytes long.
Data: < rY¤C > A0 72 59 A4 43 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000143A4596900, 16 bytes long.
Data: < JY¤C > 20 4A 59 A4 43 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000143A4594A20, 40 bytes long.
Data: < iY¤C 0¼Î¦C > 00 69 59 A4 43 01 00 00 30 BC CE A6 43 01 00 00
{266} normal block at 0x00000143A4596BD0, 16 bytes long.
Data: < rY¤C > 80 72 59 A4 43 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000143A45968B0, 16 bytes long.
Data: <XrY¤C > 58 72 59 A4 43 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000143A4592680, 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 0x00000143A45967C0, 16 bytes long.
Data: <0rY¤C > 30 72 59 A4 43 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000143A4597230, 992 bytes long.
Data: <ÀgY¤C &Y¤C > C0 67 59 A4 43 01 00 00 80 26 59 A4 43 01 00 00
{98} normal block at 0x00000143A4592080, 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 0x00000143A4588F20, 16 bytes long.
Data: <ÀLY¤C > C0 4C 59 A4 43 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x00000143A4594CC0, 40 bytes long.
Data: < X¤C Y¤C > 20 8F 58 A4 43 01 00 00 80 20 59 A4 43 01 00 00
{75} normal block at 0x00000143A4588ED0, 16 bytes long.
Data: < êV-ö > 80 EA 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000143A4589560, 16 bytes long.
Data: <@éV-ö > 40 E9 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000143A4589150, 16 bytes long.
Data: <øWS-ö > F8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000143A4589970, 16 bytes long.
Data: <ØWS-ö > D8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000143A4589D30, 16 bytes long.
Data: <P S-ö > 50 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000143A4589380, 16 bytes long.
Data: <0 S-ö > 30 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000143A4588E80, 16 bytes long.
Data: <à S-ö > E0 02 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000143A4589240, 16 bytes long.
Data: < S-ö > 10 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000143A45898D0, 16 bytes long.
Data: <p S-ö > 70 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000143A4589100, 16 bytes long.
Data: < ÀQ-ö > 18 C0 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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