Task 38616009
| Name | hif2a_2_A09_A10_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND1679_1 |
| Workunit | 31568053 |
| Created | 17 Apr 2026, 18:07:20 UTC |
| Sent | 17 Apr 2026, 18:07:44 UTC |
| Report deadline | 22 Apr 2026, 18:07:44 UTC |
| Received | 17 Apr 2026, 20:31:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 623100 |
| Run time | 2 hours 5 min 1 sec |
| CPU time | 1 hours 53 min 49 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 45,119.70 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 502.99 MB |
| Peak swap size | 9.61 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:26:49 (4936): wrapper (7.9.26016): starting
21:26:49 (4936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A10_0.pdb
QB_A09_A10_0.xml
QB_A09_A10.inpcrd
QB_A09_A10_input.yaml
QB_A09_A10.pdb
QB_A09_A10.prmtop
QB_A09_A10_sys.xml
run.bat
run.sh
21:26:50 (4936): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:26:50 (4936): 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\2\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\2\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
23:31:11 (4936): C:/Windows/system32/cmd.exe exited; CPU time 6829.406250
23:31:11 (4936): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 127687071 bytes.
Dumping objects ->
{3835567} normal block at 0x000001B1D50EB180, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835556} normal block at 0x000001B1D50EB880, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x000001B1D50EB500, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835534} normal block at 0x000001B1D50C4D00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835523} normal block at 0x000001B1D50C4B40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835492} normal block at 0x000001B1D6EE7B70, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835481} normal block at 0x000001B1D50B16D0, 255 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) : {3835478} normal block at 0x000001B1D50BDB50, 8 bytes long.
Data: < ¸Ö± > 00 00 B8 D6 B1 01 00 00
{3834725} normal block at 0x000001B1D50B1450, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833971} normal block at 0x000001B1D50BDB00, 8 bytes long.
Data: <àÝ Õ± > E0 DD 0A D5 B1 01 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001B1D50B1D10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001B1D50B2500, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000001B1D50C6420, 16 bytes long.
Data: < v Õ± > 18 76 0C D5 B1 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001B1D50C66A0, 16 bytes long.
Data: <ðu Õ± > F0 75 0C D5 B1 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001B1D50C0730, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000001B1D50C6880, 16 bytes long.
Data: <Èu Õ± > C8 75 0C D5 B1 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B1D50C6330, 16 bytes long.
Data: < u Õ± > A0 75 0C D5 B1 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B1D50C6470, 16 bytes long.
Data: <xu Õ± > 78 75 0C D5 B1 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B1D50C65B0, 16 bytes long.
Data: <Pu Õ± > 50 75 0C D5 B1 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B1D50C47C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000001B1D50C6560, 16 bytes long.
Data: <8ù Õ± > 38 F9 0A D5 B1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B1D50C0970, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000001B1D50C7280, 16 bytes long.
Data: < ù Õ± > 10 F9 0A D5 B1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B1D50C71E0, 16 bytes long.
Data: <èø Õ± > E8 F8 0A D5 B1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B1D50C6380, 16 bytes long.
Data: <Àø Õ± > C0 F8 0A D5 B1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B1D50C7190, 16 bytes long.
Data: < ø Õ± > 98 F8 0A D5 B1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B1D50C7140, 16 bytes long.
Data: <pø Õ± > 70 F8 0A D5 B1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B1D50C70F0, 16 bytes long.
Data: <Hø Õ± > 48 F8 0A D5 B1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B1D50C0430, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000001B1D50C6A10, 16 bytes long.
Data: < ø Õ± > 20 F8 0A D5 B1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B1D50AF820, 320 bytes long.
Data: < j Õ± 0 Õ± > 10 6A 0C D5 B1 01 00 00 30 04 0C D5 B1 01 00 00
{281} normal block at 0x000001B1D50C6790, 16 bytes long.
Data: <0u Õ± > 30 75 0C D5 B1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B1D50C6D30, 16 bytes long.
Data: < u Õ± > 08 75 0C D5 B1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B1D50C0EB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000001B1D50C6920, 16 bytes long.
Data: <àt Õ± > E0 74 0C D5 B1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B1D50C0610, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000001B1D50C6FB0, 16 bytes long.
Data: <(t Õ± > 28 74 0C D5 B1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B1D50C7050, 16 bytes long.
Data: < t Õ± > 00 74 0C D5 B1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B1D50C6CE0, 16 bytes long.
Data: <Øs Õ± > D8 73 0C D5 B1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B1D50C6B50, 16 bytes long.
Data: <°s Õ± > B0 73 0C D5 B1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B1D50C69C0, 16 bytes long.
Data: < s Õ± > 88 73 0C D5 B1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B1D50C70A0, 16 bytes long.
Data: <`s Õ± > 60 73 0C D5 B1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B1D50C7000, 16 bytes long.
Data: <àF Õ± > E0 46 0C D5 B1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B1D50C46E0, 40 bytes long.
Data: < p Õ± p{îÖ± > 00 70 0C D5 B1 01 00 00 70 7B EE D6 B1 01 00 00
{267} normal block at 0x000001B1D50C6F60, 16 bytes long.
Data: <@s Õ± > 40 73 0C D5 B1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B1D50C6F10, 16 bytes long.
Data: < s Õ± > 18 73 0C D5 B1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B1D50C0C10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000001B1D50C6650, 16 bytes long.
Data: <ðr Õ± > F0 72 0C D5 B1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B1D50C72F0, 992 bytes long.
Data: <Pf Õ± Õ± > 50 66 0C D5 B1 01 00 00 10 0C 0C D5 B1 01 00 00
{99} normal block at 0x000001B1D50C0AF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000001B1D50BDD30, 16 bytes long.
Data: <pM Õ± > 70 4D 0C D5 B1 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000001B1D50C4D70, 40 bytes long.
Data: <0Ý Õ± ð Õ± > 30 DD 0B D5 B1 01 00 00 F0 0A 0C D5 B1 01 00 00
{76} normal block at 0x000001B1D50BE960, 16 bytes long.
Data: < êª`÷ > 80 EA AA 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001B1D50BE410, 16 bytes long.
Data: <@éª`÷ > 40 E9 AA 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001B1D50BE2D0, 16 bytes long.
Data: <øW§`÷ > F8 57 A7 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001B1D50BE0F0, 16 bytes long.
Data: <ØW§`÷ > D8 57 A7 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001B1D50BE8C0, 16 bytes long.
Data: <P §`÷ > 50 04 A7 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B1D50BE820, 16 bytes long.
Data: <0 §`÷ > 30 04 A7 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B1D50BE7D0, 16 bytes long.
Data: <à §`÷ > E0 02 A7 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B1D50BE870, 16 bytes long.
Data: < §`÷ > 10 04 A7 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B1D50BE730, 16 bytes long.
Data: <p §`÷ > 70 04 A7 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B1D50BE6E0, 16 bytes long.
Data: < À `÷ > 18 C0 A5 60 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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