Task 38603306
| Name | BACE_A18_A10_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND1545_0 |
| Workunit | 31557590 |
| Created | 10 Apr 2026, 15:44:44 UTC |
| Sent | 10 Apr 2026, 15:44:52 UTC |
| Report deadline | 15 Apr 2026, 15:44:52 UTC |
| Received | 10 Apr 2026, 22:47:31 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649791 |
| Run time | 7 hours 2 min 39 sec |
| CPU time | 7 hours 14 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,949.75 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 681.44 MB |
| Peak swap size | 25.00 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:45:57 (23948): wrapper (7.9.26016): starting
17:45:57 (23948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A10_0.pdb
QB_A18_A10_0.xml
QB_A18_A10.inpcrd
QB_A18_A10_input.yaml
QB_A18_A10.pdb
QB_A18_A10.prmtop
QB_A18_A10_sys.xml
run.bat
run.sh
17:45:58 (23948): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:45:58 (23948): 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\68\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\68\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
00:46:59 (23948): C:/Windows/system32/cmd.exe exited; CPU time 26095.578125
00:46:59 (23948): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 530347991 bytes.
Dumping objects ->
{3835225} normal block at 0x0000019ED8F794E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835214} normal block at 0x0000019ED8F79B70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835203} normal block at 0x0000019ED8F79B00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835192} normal block at 0x0000019ED8F79BE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835181} normal block at 0x0000019ED720E390, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835150} normal block at 0x0000019ED8FC2B20, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835139} normal block at 0x0000019ED7267ED0, 140 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) : {3835136} normal block at 0x0000019ED7207F70, 8 bytes long.
Data: < מ > 00 00 1E D7 9E 01 00 00
{3834534} normal block at 0x0000019ED7267C60, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x0000019ED7208420, 8 bytes long.
Data: <Љ ٞ > D0 89 02 D9 9E 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000019ED720EBD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000019ED71F9D60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000019ED7210610, 16 bytes long.
Data: <( !מ > 28 13 21 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000019ED72105C0, 16 bytes long.
Data: < !מ > 00 13 21 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000019ED72054C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000019ED7210070, 16 bytes long.
Data: <Ø !מ > D8 12 21 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000019ED7210930, 16 bytes long.
Data: <° !מ > B0 12 21 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019ED72104D0, 16 bytes long.
Data: < !מ > 88 12 21 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019ED7210D90, 16 bytes long.
Data: <` !מ > 60 12 21 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019ED720E240, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000019ED7210390, 16 bytes long.
Data: <(ý מ > 28 FD 20 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019ED7205220, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000019ED7210A20, 16 bytes long.
Data: < ý מ > 00 FD 20 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019ED720FEE0, 16 bytes long.
Data: <Øü מ > D8 FC 20 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000019ED72102A0, 16 bytes long.
Data: <°ü מ > B0 FC 20 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019ED7210D40, 16 bytes long.
Data: < ü מ > 88 FC 20 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019ED7210520, 16 bytes long.
Data: <`ü מ > 60 FC 20 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019ED7210700, 16 bytes long.
Data: <8ü מ > 38 FC 20 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019ED72053A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000019ED7210480, 16 bytes long.
Data: < ü מ > 10 FC 20 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000019ED720FC10, 320 bytes long.
Data: < !מ  S מ > 80 04 21 D7 9E 01 00 00 A0 53 20 D7 9E 01 00 00
{270} normal block at 0x0000019ED7210CF0, 16 bytes long.
Data: <@ !מ > 40 12 21 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000019ED72107A0, 16 bytes long.
Data: < !מ > 18 12 21 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019ED72051C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000019ED7210CA0, 16 bytes long.
Data: <ð !מ > F0 11 21 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019ED7205160, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000019ED7210340, 16 bytes long.
Data: <8 !מ > 38 11 21 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019ED72109D0, 16 bytes long.
Data: < !מ > 10 11 21 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000019ED7210DE0, 16 bytes long.
Data: <è !מ > E8 10 21 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000019ED7210B60, 16 bytes long.
Data: <À !מ > C0 10 21 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019ED720FE90, 16 bytes long.
Data: < !מ > 98 10 21 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000019ED72101B0, 16 bytes long.
Data: <p !מ > 70 10 21 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000019ED7210020, 16 bytes long.
Data: <°â מ > B0 E2 20 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000019ED720E2B0, 40 bytes long.
Data: < !מ +üØž > 20 00 21 D7 9E 01 00 00 20 2B FC D8 9E 01 00 00
{256} normal block at 0x0000019ED72103E0, 16 bytes long.
Data: <P !מ > 50 10 21 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000019ED7210980, 16 bytes long.
Data: <( !מ > 28 10 21 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000019ED7205340, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000019ED7210570, 16 bytes long.
Data: < !מ > 00 10 21 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000019ED7211000, 992 bytes long.
Data: <p !מ @S מ > 70 05 21 D7 9E 01 00 00 40 53 20 D7 9E 01 00 00
{88} normal block at 0x0000019ED7205A00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000019ED7207B60, 16 bytes long.
Data: < à מ > 80 E0 20 D7 9E 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000019ED720E080, 40 bytes long.
Data: <`{ מ Z מ > 60 7B 20 D7 9E 01 00 00 00 5A 20 D7 9E 01 00 00
{65} normal block at 0x0000019ED7207AC0, 16 bytes long.
Data: < ê¹1÷ > 80 EA B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019ED7207F20, 16 bytes long.
Data: <@é¹1÷ > 40 E9 B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000019ED72081A0, 16 bytes long.
Data: <øW¶1÷ > F8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000019ED7207DE0, 16 bytes long.
Data: <ØW¶1÷ > D8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000019ED7207C00, 16 bytes long.
Data: <P ¶1÷ > 50 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000019ED7207FC0, 16 bytes long.
Data: <0 ¶1÷ > 30 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000019ED72083D0, 16 bytes long.
Data: <à ¶1÷ > E0 02 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000019ED72077A0, 16 bytes long.
Data: < ¶1÷ > 10 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000019ED7208470, 16 bytes long.
Data: <p ¶1÷ > 70 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000019ED7207C50, 16 bytes long.
Data: < À´1÷ > 18 C0 B4 31 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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