Task 38599268
| Name | BACE_A32_A03_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND6464_1 |
| Workunit | 31554212 |
| Created | 8 Apr 2026, 16:23:23 UTC |
| Sent | 8 Apr 2026, 16:23:47 UTC |
| Report deadline | 13 Apr 2026, 16:23:47 UTC |
| Received | 8 Apr 2026, 20:01:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627569 |
| Run time | 2 hours 42 min 11 sec |
| CPU time | 2 hours 34 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 82,584.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 664.81 MB |
| Peak swap size | 13.08 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:19:12 (31132): wrapper (7.9.26016): starting
05:19:12 (31132): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A03_0.pdb
QB_A32_A03_0.xml
QB_A32_A03.inpcrd
QB_A32_A03_input.yaml
QB_A32_A03.pdb
QB_A32_A03.prmtop
QB_A32_A03_sys.xml
run.bat
run.sh
05:19:13 (31132): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:19:13 (31132): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
08:00:34 (31132): C:/Windows/system32/cmd.exe exited; CPU time 9295.671875
08:00:34 (31132): called boinc_finish(0)
0 bytes in 0 Free Blocks.
686 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: 160761901 bytes.
Dumping objects ->
{3835311} normal block at 0x000001A301F212C0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835300} normal block at 0x000001A301F20D80, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835289} normal block at 0x000001A301F20990, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835278} normal block at 0x000001A301F20920, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835267} normal block at 0x000001A301F20F40, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835236} normal block at 0x000001A302021EC0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x000001A302036B00, 215 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) : {3835222} normal block at 0x000001A30027FD70, 8 bytes long.
Data: < $ £ > 00 00 24 00 A3 01 00 00
{3834594} normal block at 0x000001A30207ED70, 215 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 0x000001A30027F780, 8 bytes long.
Data: <@à £ > 40 E0 0A 02 A3 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A30026D610, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001A300269030, 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 0x000001A30027F4B0, 16 bytes long.
Data: < ›' £ > 18 9B 27 00 A3 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A30027F0F0, 16 bytes long.
Data: <ðš' £ > F0 9A 27 00 A3 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A30027B830, 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 0x000001A30027F460, 16 bytes long.
Data: <Èš' £ > C8 9A 27 00 A3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A30027EE70, 16 bytes long.
Data: < š' £ > A0 9A 27 00 A3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A30027EFB0, 16 bytes long.
Data: <xš' £ > 78 9A 27 00 A3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A30027F960, 16 bytes long.
Data: <Pš' £ > 50 9A 27 00 A3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A30027ABD0, 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 0x000001A30027FD20, 16 bytes long.
Data: <H¤& £ > 48 A4 26 00 A3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A30027B7D0, 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 0x000001A30027FCD0, 16 bytes long.
Data: < ¤& £ > 20 A4 26 00 A3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A30027F910, 16 bytes long.
Data: <ø£& £ > F8 A3 26 00 A3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A30027EE20, 16 bytes long.
Data: <У& £ > D0 A3 26 00 A3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A30027F190, 16 bytes long.
Data: <¨£& £ > A8 A3 26 00 A3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A30027FBE0, 16 bytes long.
Data: < £& £ > 80 A3 26 00 A3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A30027F8C0, 16 bytes long.
Data: <X£& £ > 58 A3 26 00 A3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A30027B950, 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 0x000001A30027F0A0, 16 bytes long.
Data: <0£& £ > 30 A3 26 00 A3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A30026A330, 320 bytes long.
Data: < ð' £ P¹' £ > A0 F0 27 00 A3 01 00 00 50 B9 27 00 A3 01 00 00
{277} normal block at 0x000001A30027EEC0, 16 bytes long.
Data: <0š' £ > 30 9A 27 00 A3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A30027FAF0, 16 bytes long.
Data: < š' £ > 08 9A 27 00 A3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A30027B770, 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 0x000001A30027F870, 16 bytes long.
Data: <à ' £ > E0 99 27 00 A3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A30027B710, 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 0x000001A30027EF60, 16 bytes long.
Data: <( ' £ > 28 99 27 00 A3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A30027F690, 16 bytes long.
Data: < ' £ > 00 99 27 00 A3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A30027F000, 16 bytes long.
Data: <Ø ' £ > D8 98 27 00 A3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A30027F640, 16 bytes long.
Data: <° ' £ > B0 98 27 00 A3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A30027F230, 16 bytes long.
Data: < ' £ > 88 98 27 00 A3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A30027F5F0, 16 bytes long.
Data: <` ' £ > 60 98 27 00 A3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A30027F1E0, 16 bytes long.
Data: <°¥' £ > B0 A5 27 00 A3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A30027A5B0, 40 bytes long.
Data: <àñ' £ À £ > E0 F1 27 00 A3 01 00 00 C0 1E 02 02 A3 01 00 00
{263} normal block at 0x000001A30027F9B0, 16 bytes long.
Data: <@ ' £ > 40 98 27 00 A3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A30027F5A0, 16 bytes long.
Data: < ' £ > 18 98 27 00 A3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A30027B050, 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 0x000001A30027F410, 16 bytes long.
Data: <ð—' £ > F0 97 27 00 A3 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001A3002797F0, 992 bytes long.
Data: < ô' £ P°' £ > 10 F4 27 00 A3 01 00 00 50 B0 27 00 A3 01 00 00
{95} normal block at 0x000001A30027AD50, 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 0x000001A30026BF40, 16 bytes long.
Data: <p§' £ > 70 A7 27 00 A3 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001A30027A770, 40 bytes long.
Data: <@¿& £ P­' £ > 40 BF 26 00 A3 01 00 00 50 AD 27 00 A3 01 00 00
{72} normal block at 0x000001A30026C490, 16 bytes long.
Data: < ê D÷ > 80 EA 03 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A30026C440, 16 bytes long.
Data: <@é D÷ > 40 E9 03 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A30026BCC0, 16 bytes long.
Data: <øW D÷ > F8 57 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A30026BEA0, 16 bytes long.
Data: <ØW D÷ > D8 57 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A30026BFE0, 16 bytes long.
Data: <P D÷ > 50 04 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A30026BB30, 16 bytes long.
Data: <0 D÷ > 30 04 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A30026C3A0, 16 bytes long.
Data: <à D÷ > E0 02 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A30026C670, 16 bytes long.
Data: < D÷ > 10 04 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A30026C030, 16 bytes long.
Data: <p D÷ > 70 04 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A30026C5D0, 16 bytes long.
Data: < ÀþC÷ > 18 C0 FE 43 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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