Task 38644355
| Name | p38_3_A16_A08_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND3909_1 |
| Workunit | 31589943 |
| Created | 8 May 2026, 13:54:35 UTC |
| Sent | 8 May 2026, 13:54:36 UTC |
| Report deadline | 13 May 2026, 13:54:36 UTC |
| Received | 8 May 2026, 20:11:41 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648092 |
| Run time | 3 hours 40 min 37 sec |
| CPU time | 3 hours 40 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,706.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 667.66 MB |
| Peak swap size | 12.97 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:29:30 (10976): wrapper (7.9.26016): starting
11:29:30 (10976): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A08_0.pdb
QB_A16_A08_0.xml
QB_A16_A08.inpcrd
QB_A16_A08_input.yaml
QB_A16_A08.pdb
QB_A16_A08.prmtop
QB_A16_A08_sys.xml
run.bat
run.sh
11:29:31 (10976): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:29:31 (10976): 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
15:01:50 (10976): C:/Windows/system32/cmd.exe exited; CPU time 13237.843750
15:01:50 (10976): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 146328389 bytes.
Dumping objects ->
{3835567} normal block at 0x0000019FEFF73D10, 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 0x0000019FEFF73CA0, 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 0x0000019FEFF74020, 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 0x0000019FEFF73ED0, 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 0x0000019FEFF73FB0, 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 0x0000019FF1CDAAF0, 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 0x0000019FF004E520, 235 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 0x0000019FEFF6D140, 8 bytes long.
Data: < óïŸ > 00 00 F3 EF 9F 01 00 00
{3834701} normal block at 0x0000019FF1D35D50, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x0000019FEFF6D550, 8 bytes long.
Data: < ÕõïŸ > 20 D5 F5 EF 9F 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000019FEFF60910, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000019FEFF620C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x0000019FEFF75640, 16 bytes long.
Data: <È^÷ïŸ > C8 5E F7 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000019FEFF74A10, 16 bytes long.
Data: < ^÷ïŸ > A0 5E F7 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000019FEFF70BC0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x0000019FEFF75140, 16 bytes long.
Data: <x^֕٠> 78 5E F7 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000019FEFF74FB0, 16 bytes long.
Data: <P^֕٠> 50 5E F7 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019FEFF750A0, 16 bytes long.
Data: <(^֕٠> 28 5E F7 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000019FEFF74C90, 16 bytes long.
Data: < ^֕٠> 00 5E F7 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019FEFF5EBF0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x0000019FEFF74F60, 16 bytes long.
Data: <8üõïŸ > 38 FC F5 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019FEFF70F80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x0000019FEFF747E0, 16 bytes long.
Data: < üõïŸ > 10 FC F5 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019FEFF751E0, 16 bytes long.
Data: <èûõïŸ > E8 FB F5 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019FEFF74920, 16 bytes long.
Data: <ÀûõïŸ > C0 FB F5 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019FEFF75190, 16 bytes long.
Data: < ûõïŸ > 98 FB F5 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000019FEFF74830, 16 bytes long.
Data: <pûõïŸ > 70 FB F5 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019FEFF755F0, 16 bytes long.
Data: <HûõïŸ > 48 FB F5 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019FEFF71100, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x0000019FEFF74B00, 16 bytes long.
Data: < ûõïŸ > 20 FB F5 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019FEFF5FB20, 320 bytes long.
Data: < K֕٠֕٠> 00 4B F7 EF 9F 01 00 00 00 11 F7 EF 9F 01 00 00
{272} normal block at 0x0000019FEFF75500, 16 bytes long.
Data: <à]÷ïŸ > E0 5D F7 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000019FEFF74E70, 16 bytes long.
Data: <¸]÷ïŸ > B8 5D F7 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019FEFF70440, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x0000019FEFF752D0, 16 bytes long.
Data: < ]֕٠> 90 5D F7 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019FEFF71340, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x0000019FEFF74E20, 16 bytes long.
Data: <Ø\÷ïŸ > D8 5C F7 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019FEFF756E0, 16 bytes long.
Data: <°\÷ïŸ > B0 5C F7 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000019FEFF750F0, 16 bytes long.
Data: < \֕٠> 88 5C F7 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019FEFF74BA0, 16 bytes long.
Data: <`\֕٠> 60 5C F7 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000019FEFF748D0, 16 bytes long.
Data: <8\֕٠> 38 5C F7 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000019FEFF74BF0, 16 bytes long.
Data: < \֕٠> 10 5C F7 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000019FEFF74D30, 16 bytes long.
Data: <`ìõïŸ > 60 EC F5 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000019FEFF5EC60, 40 bytes long.
Data: <0M÷ïŸ ðªÍñŸ > 30 4D F7 EF 9F 01 00 00 F0 AA CD F1 9F 01 00 00
{258} normal block at 0x0000019FEFF74F10, 16 bytes long.
Data: <ð[÷ïŸ > F0 5B F7 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000019FEFF75690, 16 bytes long.
Data: <È[÷ïŸ > C8 5B F7 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000019FEFF705C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000019FEFF753C0, 16 bytes long.
Data: < [÷ïŸ > A0 5B F7 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000019FEFF75BA0, 992 bytes long.
Data: <ÀS÷ïŸ À ÷ïŸ > C0 53 F7 EF 9F 01 00 00 C0 05 F7 EF 9F 01 00 00
{90} normal block at 0x0000019FEFF70C20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x0000019FEFF6D500, 16 bytes long.
Data: < ÄõïŸ > 20 C4 F5 EF 9F 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000019FEFF5C420, 40 bytes long.
Data: < ÕöïŸ ÷ïŸ > 00 D5 F6 EF 9F 01 00 00 20 0C F7 EF 9F 01 00 00
{67} normal block at 0x0000019FEFF6D3C0, 16 bytes long.
Data: < êþæö > 80 EA FE E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000019FEFF6DCD0, 16 bytes long.
Data: <@éþæö > 40 E9 FE E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000019FEFF6D9B0, 16 bytes long.
Data: <øWûæö > F8 57 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019FEFF6D960, 16 bytes long.
Data: <ØWûæö > D8 57 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000019FEFF6D0F0, 16 bytes long.
Data: <P ûæö > 50 04 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000019FEFF6D910, 16 bytes long.
Data: <0 ûæö > 30 04 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000019FEFF6D4B0, 16 bytes long.
Data: <à ûæö > E0 02 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000019FEFF6D7D0, 16 bytes long.
Data: < ûæö > 10 04 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000019FEFF6D5F0, 16 bytes long.
Data: <p ûæö > 70 04 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000019FEFF6D820, 16 bytes long.
Data: < Àùæö > 18 C0 F9 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra