Task 38619455
| Name | hif2a_2_A41_A38_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND3925_0 |
| Workunit | 31570815 |
| Created | 18 Apr 2026, 22:11:36 UTC |
| Sent | 18 Apr 2026, 22:11:39 UTC |
| Report deadline | 23 Apr 2026, 22:11:39 UTC |
| Received | 19 Apr 2026, 11:23:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 533156 |
| Run time | 4 hours 21 min 42 sec |
| CPU time | 2 hours 54 min 46 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,033.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 442.97 MB |
| Peak swap size | 7.91 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:13:35 (65068): wrapper (7.9.26016): starting
23:13:35 (65068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A38_0.pdb
QB_A41_A38_0.xml
QB_A41_A38.inpcrd
QB_A41_A38_input.yaml
QB_A41_A38.pdb
QB_A41_A38.prmtop
QB_A41_A38_sys.xml
run.bat
run.sh
23:13:36 (65068): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:13:36 (65068): 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\13\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\13\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835180} normal block at 0x000001C77E775220, 8 bytes long.
Data: < ~ > 00 00 C6 7E C7 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000001C701D90FF0, 1080 bytes long.
Data: < > B8 10 01 00 CD CD CD CD 0C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001C77E75F390, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:00:01 (31256): wrapper (7.9.26016): starting
08:00:01 (31256): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
12:21:40 (31256): C:/Windows/system32/cmd.exe exited; CPU time 10486.593750
12:21:40 (31256): 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: 371328885 bytes.
Dumping objects ->
{1611} normal block at 0x000001739329CA90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1600} normal block at 0x000001739329C710, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1589} normal block at 0x0000017393291F30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1578} normal block at 0x0000017393291E50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1567} normal block at 0x0000017393292470, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1536} normal block at 0x00000173932B39B0, 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) : {1523} normal block at 0x00000173932998A0, 8 bytes long.
Data: < v s > 00 00 76 96 73 01 00 00
{308} normal block at 0x0000017393299E40, 8 bytes long.
Data: < ) s > 10 88 29 93 73 01 00 00
{299} normal block at 0x000001739327B3E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000017393299DF0, 16 bytes long.
Data: < ) s > B8 96 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001739329A200, 16 bytes long.
Data: < ) s > 90 96 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000017393293B50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x0000017393299C60, 16 bytes long.
Data: <h ) s > 68 96 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001739329A2A0, 16 bytes long.
Data: <@ ) s > 40 96 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001739329A2F0, 16 bytes long.
Data: < ) s > 18 96 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001739329A430, 16 bytes long.
Data: < ) s > F0 95 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000017393292400, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000017393299A30, 16 bytes long.
Data: < ) s > F8 8D 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000017393293F70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001739329A340, 16 bytes long.
Data: < ) s > D0 8D 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000017393299850, 16 bytes long.
Data: < ) s > A8 8D 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001739329A610, 16 bytes long.
Data: < ) s > 80 8D 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001739329A5C0, 16 bytes long.
Data: <X ) s > 58 8D 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001739329A160, 16 bytes long.
Data: <0 ) s > 30 8D 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000017393299800, 16 bytes long.
Data: < ) s > 08 8D 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000173932941B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001739329A4D0, 16 bytes long.
Data: < ) s > E0 8C 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000017393298CE0, 320 bytes long.
Data: < ) s A) s > D0 A4 29 93 73 01 00 00 B0 41 29 93 73 01 00 00
{278} normal block at 0x000001739329A570, 16 bytes long.
Data: < ) s > D0 95 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001739329A750, 16 bytes long.
Data: < ) s > A8 95 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000017393293D90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000017393299990, 16 bytes long.
Data: < ) s > 80 95 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000173932946F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001739329A1B0, 16 bytes long.
Data: < ) s > C8 94 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000017393299F30, 16 bytes long.
Data: < ) s > A0 94 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001739329A110, 16 bytes long.
Data: <x ) s > 78 94 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001739329A0C0, 16 bytes long.
Data: <P ) s > 50 94 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000017393294FF0, 16 bytes long.
Data: <( ) s > 28 94 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000173932949B0, 16 bytes long.
Data: < ) s > 00 94 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000173932951D0, 16 bytes long.
Data: <p ) s > 70 1D 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000017393291D70, 40 bytes long.
Data: < Q) s 9+ s > D0 51 29 93 73 01 00 00 B0 39 2B 93 73 01 00 00
{264} normal block at 0x0000017393295090, 16 bytes long.
Data: < ) s > E0 93 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000173932953B0, 16 bytes long.
Data: < ) s > B8 93 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000017393293FD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000017393294960, 16 bytes long.
Data: < ) s > 90 93 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000017393299390, 992 bytes long.
Data: <`I) s ?) s > 60 49 29 93 73 01 00 00 D0 3F 29 93 73 01 00 00
{96} normal block at 0x0000017393294570, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000017393294A50, 16 bytes long.
Data: < ) s > C0 1E 29 93 73 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000017393291EC0, 40 bytes long.
Data: <PJ) s pE) s > 50 4A 29 93 73 01 00 00 70 45 29 93 73 01 00 00
{73} normal block at 0x0000017393295540, 16 bytes long.
Data: < C > 80 EA 1A 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000017393295130, 16 bytes long.
Data: <@ C > 40 E9 1A 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000173932957C0, 16 bytes long.
Data: < W C > F8 57 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000173932954A0, 16 bytes long.
Data: < W C > D8 57 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000017393294FA0, 16 bytes long.
Data: <P C > 50 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000017393295720, 16 bytes long.
Data: <0 C > 30 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000173932948C0, 16 bytes long.
Data: < C > E0 02 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000173932952C0, 16 bytes long.
Data: < C > 10 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000017393294910, 16 bytes long.
Data: <p C > 70 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000017393294E60, 16 bytes long.
Data: < C > 18 C0 15 43 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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