Task 38642365
| Name | p38_3_A09_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND3736_0 |
| Workunit | 31589079 |
| Created | 6 May 2026, 14:51:27 UTC |
| Sent | 6 May 2026, 14:51:34 UTC |
| Report deadline | 11 May 2026, 14:51:34 UTC |
| Received | 12 May 2026, 7:09:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 644794 |
| Run time | 16 hours 29 min 1 sec |
| CPU time | 16 hours 24 min 58 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 6,029.70 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 665.18 MB |
| Peak swap size | 5.37 GB |
| Peak disk usage | 4.07 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:34:24 (21168): wrapper (7.9.26016): starting
09:34:24 (21168): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
09:34:38 (21168): Library/usr/bin/tar.exe exited; CPU time 0.140625
09:34:38 (21168): 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\9\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\9\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.
12:44:22 (1000): wrapper (7.9.26016): starting
12:44:22 (1000): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
15:26:20 (13316): wrapper (7.9.26016): starting
15:26:20 (13316): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1747} normal block at 0x0000022A2DFE59D0, 8 bytes long.
Data: < L.* > 00 00 4C 2E 2A 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000022A2DFE68B0, 1080 bytes long.
Data: < ` > BC 0B 00 00 CD CD CD CD 60 00 00 00 00 00 00 00
Object dump complete.
08:49:47 (3968): wrapper (7.9.26016): starting
08:49:47 (3968): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
14:05:35 (7088): wrapper (7.9.26016): starting
14:05:35 (7088): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1747} normal block at 0x000001C409724810, 8 bytes long.
Data: < > 00 00 C3 09 C4 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001C409725A10, 1080 bytes long.
Data: < D > 94 10 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
15:12:21 (21256): wrapper (7.9.26016): starting
15:12:21 (21256): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
18:56:48 (21256): C:/Windows/system32/cmd.exe exited; CPU time 13346.781250
18:56:48 (21256): 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: 198990408 bytes.
Dumping objects ->
{1835} normal block at 0x000001F67A984010, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1824} normal block at 0x000001F67A983DE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1813} normal block at 0x000001F67A983BB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1802} normal block at 0x000001F67A983EC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1791} normal block at 0x000001F67A983D70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1760} normal block at 0x000001F67A96F3C0, 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) : {1747} normal block at 0x000001F67A984710, 8 bytes long.
Data: < z > 00 00 DE 7A F6 01 00 00
{306} normal block at 0x000001F67A9846C0, 8 bytes long.
Data: <PZ z > 50 5A 98 7A F6 01 00 00
{297} normal block at 0x000001F67A976CF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001F67A9852A0, 16 bytes long.
Data: <XY z > 58 59 98 7A F6 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F67A984FD0, 16 bytes long.
Data: <0Y z > 30 59 98 7A F6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F67A97FBA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001F67A984EE0, 16 bytes long.
Data: < Y z > 08 59 98 7A F6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F67A984B70, 16 bytes long.
Data: < X z > E0 58 98 7A F6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F67A984850, 16 bytes long.
Data: < X z > B8 58 98 7A F6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F67A9847B0, 16 bytes long.
Data: < X z > 90 58 98 7A F6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F67A9840F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001F67A984940, 16 bytes long.
Data: < z > 08 E8 97 7A F6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F67A97FE40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001F67A984800, 16 bytes long.
Data: < z > E0 E7 97 7A F6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F67A984F80, 16 bytes long.
Data: < z > B8 E7 97 7A F6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F67A985390, 16 bytes long.
Data: < z > 90 E7 97 7A F6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F67A9851B0, 16 bytes long.
Data: <h z > 68 E7 97 7A F6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F67A9848A0, 16 bytes long.
Data: <@ z > 40 E7 97 7A F6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F67A984670, 16 bytes long.
Data: < z > 18 E7 97 7A F6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F67A97FD80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001F67A984D00, 16 bytes long.
Data: < z > F0 E6 97 7A F6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F67A97E6F0, 320 bytes long.
Data: < M z z > 00 4D 98 7A F6 01 00 00 80 FD 97 7A F6 01 00 00
{276} normal block at 0x000001F67A985160, 16 bytes long.
Data: <pX z > 70 58 98 7A F6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F67A985480, 16 bytes long.
Data: <HX z > 48 58 98 7A F6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F67A9803E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001F67A984B20, 16 bytes long.
Data: < X z > 20 58 98 7A F6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F67A980380, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001F67A985340, 16 bytes long.
Data: <hW z > 68 57 98 7A F6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F67A9850C0, 16 bytes long.
Data: <@W z > 40 57 98 7A F6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F67A985070, 16 bytes long.
Data: < W z > 18 57 98 7A F6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F67A984A30, 16 bytes long.
Data: < V z > F0 56 98 7A F6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F67A9852F0, 16 bytes long.
Data: < V z > C8 56 98 7A F6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F67A985110, 16 bytes long.
Data: < V z > A0 56 98 7A F6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F67A9849E0, 16 bytes long.
Data: < = z > 00 3D 98 7A F6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F67A983D00, 40 bytes long.
Data: < I z z > E0 49 98 7A F6 01 00 00 C0 F3 96 7A F6 01 00 00
{262} normal block at 0x000001F67A9848F0, 16 bytes long.
Data: < V z > 80 56 98 7A F6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F67A984760, 16 bytes long.
Data: <XV z > 58 56 98 7A F6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F67A980800, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001F67A984AD0, 16 bytes long.
Data: <0V z > 30 56 98 7A F6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F67A985630, 992 bytes long.
Data: < J z z > D0 4A 98 7A F6 01 00 00 00 08 98 7A F6 01 00 00
{94} normal block at 0x000001F67A9806E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001F67A97F180, 16 bytes long.
Data: < z > 10 EF 96 7A F6 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001F67A96EF10, 40 bytes long.
Data: < z z > 80 F1 97 7A F6 01 00 00 E0 06 98 7A F6 01 00 00
{71} normal block at 0x000001F67A97EC80, 16 bytes long.
Data: < j > 80 EA 6A E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F67A97EA50, 16 bytes long.
Data: <@ j > 40 E9 6A E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F67A97EC30, 16 bytes long.
Data: < Wg > F8 57 67 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F67A97EB90, 16 bytes long.
Data: < Wg > D8 57 67 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F67A97F720, 16 bytes long.
Data: <P g > 50 04 67 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F67A97EE60, 16 bytes long.
Data: <0 g > 30 04 67 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F67A97F540, 16 bytes long.
Data: < g > E0 02 67 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F67A97EAF0, 16 bytes long.
Data: < g > 10 04 67 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F67A97EE10, 16 bytes long.
Data: <p g > 70 04 67 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F67A97F090, 16 bytes long.
Data: < e > 18 C0 65 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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