Task 38603312
| Name | MCL1_A26_A28_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND1692_0 |
| Workunit | 31557596 |
| Created | 10 Apr 2026, 16:05:25 UTC |
| Sent | 10 Apr 2026, 16:05:37 UTC |
| Report deadline | 15 Apr 2026, 16:05:37 UTC |
| Received | 10 Apr 2026, 18:27:30 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629599 |
| Run time | 2 hours 20 min 19 sec |
| CPU time | 1 hours 59 min 24 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,507.75 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 486.33 MB |
| Peak swap size | 5.07 GB |
| Peak disk usage | 3.73 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:07:50 (234860): wrapper (7.9.26016): starting
18:07:50 (234860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A28_0.pdb
QB_A26_A28_0.xml
QB_A26_A28.inpcrd
QB_A26_A28_input.yaml
QB_A26_A28.pdb
QB_A26_A28.prmtop
QB_A26_A28_sys.xml
run.bat
run.sh
18:07:51 (234860): Library/usr/bin/tar.exe exited; CPU time 0.062500
18:07:51 (234860): 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\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 'C:\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
20:27:13 (234860): C:/Windows/system32/cmd.exe exited; CPU time 7164.781250
20:27:13 (234860): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 158747333 bytes.
Dumping objects ->
{3835577} normal block at 0x00000147FABC5330, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835566} normal block at 0x00000147FABC5100, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835555} normal block at 0x00000147FABC54F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835544} normal block at 0x00000147FABC5560, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835533} normal block at 0x00000147FABC5090, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835502} normal block at 0x00000147FC845B00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835489} normal block at 0x00000147FABBD5B0, 8 bytes long.
Data: < ûG > 00 00 08 FB 47 01 00 00
{3833949} normal block at 0x00000147FABBDB00, 8 bytes long.
Data: <àá ûG > E0 E1 07 FB 47 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000147FABB0AD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000147FABB1E00, 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 0x00000147FABC5F30, 16 bytes long.
Data: <Xi¼úG > 58 69 BC FA 47 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000147FABC56C0, 16 bytes long.
Data: <0i¼úG > 30 69 BC FA 47 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000147FABC1330, 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 0x00000147FABC61B0, 16 bytes long.
Data: < i¼úG > 08 69 BC FA 47 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000147FABC6430, 16 bytes long.
Data: <àh¼úG > E0 68 BC FA 47 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000147FABC63E0, 16 bytes long.
Data: <¸h¼úG > B8 68 BC FA 47 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000147FABC5EE0, 16 bytes long.
Data: < h¼úG > 90 68 BC FA 47 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000147FABC4E60, 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 0x00000147FABC5E90, 16 bytes long.
Data: < »úG > 18 07 BB FA 47 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000147FABC17B0, 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 0x00000147FABC5C60, 16 bytes long.
Data: <ð »úG > F0 06 BB FA 47 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000147FABC65C0, 16 bytes long.
Data: <È »úG > C8 06 BB FA 47 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000147FABC5670, 16 bytes long.
Data: <  »úG > A0 06 BB FA 47 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000147FABC5A80, 16 bytes long.
Data: <x »úG > 78 06 BB FA 47 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000147FABC5DF0, 16 bytes long.
Data: <P »úG > 50 06 BB FA 47 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000147FABC5850, 16 bytes long.
Data: <( »úG > 28 06 BB FA 47 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000147FABC1390, 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 0x00000147FABC5710, 16 bytes long.
Data: < »úG > 00 06 BB FA 47 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000147FABB0600, 320 bytes long.
Data: < W¼úG ¼úG > 10 57 BC FA 47 01 00 00 90 13 BC FA 47 01 00 00
{270} normal block at 0x00000147FABC5BC0, 16 bytes long.
Data: <ph¼úG > 70 68 BC FA 47 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000147FABC5B70, 16 bytes long.
Data: <Hh¼úG > 48 68 BC FA 47 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000147FABC0DF0, 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 0x00000147FABC6480, 16 bytes long.
Data: < h¼úG > 20 68 BC FA 47 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000147FABC1990, 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 0x00000147FABC6390, 16 bytes long.
Data: <hg¼úG > 68 67 BC FA 47 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000147FABC5B20, 16 bytes long.
Data: <@g¼úG > 40 67 BC FA 47 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000147FABC6250, 16 bytes long.
Data: < g¼úG > 18 67 BC FA 47 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000147FABC5A30, 16 bytes long.
Data: <ðf¼úG > F0 66 BC FA 47 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000147FABC62A0, 16 bytes long.
Data: <Èf¼úG > C8 66 BC FA 47 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000147FABC6570, 16 bytes long.
Data: < f¼úG > A0 66 BC FA 47 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000147FABC5800, 16 bytes long.
Data: <@O¼úG > 40 4F BC FA 47 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000147FABC4F40, 40 bytes long.
Data: < X¼úG [„üG > 00 58 BC FA 47 01 00 00 00 5B 84 FC 47 01 00 00
{256} normal block at 0x00000147FABC6340, 16 bytes long.
Data: < f¼úG > 80 66 BC FA 47 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000147FABC6200, 16 bytes long.
Data: <Xf¼úG > 58 66 BC FA 47 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000147FABC0FD0, 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 0x00000147FABC5760, 16 bytes long.
Data: <0f¼úG > 30 66 BC FA 47 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000147FABC6630, 992 bytes long.
Data: <`W¼úG Ð ¼úG > 60 57 BC FA 47 01 00 00 D0 0F BC FA 47 01 00 00
{88} normal block at 0x00000147FABC0E50, 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 0x00000147FABBD240, 16 bytes long.
Data: <°íºúG > B0 ED BA FA 47 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x00000147FABAEDB0, 40 bytes long.
Data: <@Ò»úG P ¼úG > 40 D2 BB FA 47 01 00 00 50 0E BC FA 47 01 00 00
{65} normal block at 0x00000147FABBD560, 16 bytes long.
Data: < ꪲ÷ > 80 EA AA B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000147FABBD420, 16 bytes long.
Data: <@骲÷ > 40 E9 AA B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000147FABBDF60, 16 bytes long.
Data: <øW§²÷ > F8 57 A7 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000147FABBD330, 16 bytes long.
Data: <ØW§²÷ > D8 57 A7 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000147FABBDA60, 16 bytes long.
Data: <P §²÷ > 50 04 A7 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000147FABBD4C0, 16 bytes long.
Data: <0 §²÷ > 30 04 A7 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000147FABBD880, 16 bytes long.
Data: <à §²÷ > E0 02 A7 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000147FABBDDD0, 16 bytes long.
Data: < §²÷ > 10 04 A7 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000147FABBD970, 16 bytes long.
Data: <p §²÷ > 70 04 A7 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000147FABBD510, 16 bytes long.
Data: < À¥²÷ > 18 C0 A5 B2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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