Task 38621603
| Name | p38_2_A30_A33_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND8646_0 |
| Workunit | 31572467 |
| Created | 20 Apr 2026, 10:26:31 UTC |
| Sent | 20 Apr 2026, 10:26:34 UTC |
| Report deadline | 25 Apr 2026, 10:26:34 UTC |
| Received | 21 Apr 2026, 2:22:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 594178 |
| Run time | 7 hours 23 min 5 sec |
| CPU time | 3 hours 43 min 24 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 13,495.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 678.47 MB |
| Peak swap size | 9.83 GB |
| Peak disk usage | 4.04 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:59:15 (1909876): wrapper (7.9.26016): starting
14:59:15 (1909876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
14:59:18 (1909876): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:59:18 (1909876): 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
22:21:52 (1909876): C:/Windows/system32/cmd.exe exited; CPU time 13404.250000
22:21:52 (1909876): 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: 391495487 bytes.
Dumping objects ->
{3835280} normal block at 0x0000016EB4B108B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835269} normal block at 0x0000016EB4B114F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x0000016EB4B10AE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835247} normal block at 0x0000016EB4B11090, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x0000016EB4B10FB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835205} normal block at 0x0000016EB4BBD5C0, 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) : {3835192} normal block at 0x0000016EB2F0C320, 8 bytes long.
Data: < ´n > 00 00 98 B4 6E 01 00 00
{3833957} normal block at 0x0000016EB2F0BC90, 8 bytes long.
Data: < xÍ´n > 00 78 CD B4 6E 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000016EB2EFFEA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000016EB2EFB870, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000016EB2F13BA0, 16 bytes long.
Data: < Rñ²n > 88 52 F1 B2 6E 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000016EB2F144B0, 16 bytes long.
Data: <`Rñ²n > 60 52 F1 B2 6E 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000016EB2F10AA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000016EB2F145F0, 16 bytes long.
Data: <8Rñ²n > 38 52 F1 B2 6E 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000016EB2F149B0, 16 bytes long.
Data: < Rñ²n > 10 52 F1 B2 6E 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000016EB2F13C90, 16 bytes long.
Data: <èQñ²n > E8 51 F1 B2 6E 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000016EB2F14730, 16 bytes long.
Data: <ÀQñ²n > C0 51 F1 B2 6E 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000016EB2F0E150, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000016EB2F14910, 16 bytes long.
Data: < åï²n > 08 E5 EF B2 6E 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000016EB2F10320, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000016EB2F13E20, 16 bytes long.
Data: <àäï²n > E0 E4 EF B2 6E 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000016EB2F14370, 16 bytes long.
Data: <¸äï²n > B8 E4 EF B2 6E 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000016EB2F14780, 16 bytes long.
Data: < äï²n > 90 E4 EF B2 6E 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000016EB2F14280, 16 bytes long.
Data: <häï²n > 68 E4 EF B2 6E 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000016EB2F13F10, 16 bytes long.
Data: <@äï²n > 40 E4 EF B2 6E 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000016EB2F148C0, 16 bytes long.
Data: < äï²n > 18 E4 EF B2 6E 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000016EB2F10680, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000016EB2F14A50, 16 bytes long.
Data: <ðãï²n > F0 E3 EF B2 6E 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000016EB2EFE3F0, 320 bytes long.
Data: <PJñ²n ñ²n > 50 4A F1 B2 6E 01 00 00 80 06 F1 B2 6E 01 00 00
{274} normal block at 0x0000016EB2F14460, 16 bytes long.
Data: < Qñ²n > A0 51 F1 B2 6E 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000016EB2F13EC0, 16 bytes long.
Data: <xQñ²n > 78 51 F1 B2 6E 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000016EB2F10A40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000016EB2F14A00, 16 bytes long.
Data: <PQñ²n > 50 51 F1 B2 6E 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000016EB2F10260, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000016EB2F13D80, 16 bytes long.
Data: < Pñ²n > 98 50 F1 B2 6E 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000016EB2F13FB0, 16 bytes long.
Data: <pPñ²n > 70 50 F1 B2 6E 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000016EB2F143C0, 16 bytes long.
Data: <HPñ²n > 48 50 F1 B2 6E 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000016EB2F14230, 16 bytes long.
Data: < Pñ²n > 20 50 F1 B2 6E 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000016EB2F145A0, 16 bytes long.
Data: <øOñ²n > F8 4F F1 B2 6E 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000016EB2F14AA0, 16 bytes long.
Data: <ÐOñ²n > D0 4F F1 B2 6E 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000016EB2F146E0, 16 bytes long.
Data: <ààð²n > E0 E0 F0 B2 6E 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000016EB2F0E0E0, 40 bytes long.
Data: <àFñ²n ÀÕ»´n > E0 46 F1 B2 6E 01 00 00 C0 D5 BB B4 6E 01 00 00
{260} normal block at 0x0000016EB2F13F60, 16 bytes long.
Data: <°Oñ²n > B0 4F F1 B2 6E 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000016EB2F14320, 16 bytes long.
Data: < Oñ²n > 88 4F F1 B2 6E 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000016EB2F10BC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000016EB2F141E0, 16 bytes long.
Data: <`Oñ²n > 60 4F F1 B2 6E 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000016EB2F14F60, 992 bytes long.
Data: <àAñ²n À ñ²n > E0 41 F1 B2 6E 01 00 00 C0 0B F1 B2 6E 01 00 00
{92} normal block at 0x0000016EB2F101A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000016EB2F0B880, 16 bytes long.
Data: < àð²n > 00 E0 F0 B2 6E 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000016EB2F0E000, 40 bytes long.
Data: < ¸ð²n   ñ²n > 80 B8 F0 B2 6E 01 00 00 A0 01 F1 B2 6E 01 00 00
{69} normal block at 0x0000016EB2F0B830, 16 bytes long.
Data: < êm¢ö > 80 EA 6D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000016EB2F0BA60, 16 bytes long.
Data: <@ém¢ö > 40 E9 6D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000016EB2F0BBA0, 16 bytes long.
Data: <øWj¢ö > F8 57 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000016EB2F0C2D0, 16 bytes long.
Data: <ØWj¢ö > D8 57 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000016EB2F0C640, 16 bytes long.
Data: <P j¢ö > 50 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000016EB2F0B920, 16 bytes long.
Data: <0 j¢ö > 30 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000016EB2F0C0F0, 16 bytes long.
Data: <à j¢ö > E0 02 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000016EB2F0B790, 16 bytes long.
Data: < j¢ö > 10 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000016EB2F0BBF0, 16 bytes long.
Data: <p j¢ö > 70 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000016EB2F0BD80, 16 bytes long.
Data: < Àh¢ö > 18 C0 68 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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