Task 38642069
| Name | p38_3_A02_A08_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-1-6-RND8185_2 |
| Workunit | 31585347 |
| Created | 4 May 2026, 15:07:45 UTC |
| Sent | 4 May 2026, 15:07:53 UTC |
| Report deadline | 9 May 2026, 15:07:53 UTC |
| Received | 9 May 2026, 21:29:39 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647893 |
| Run time | 5 hours 55 min 43 sec |
| CPU time | 5 hours 42 min 2 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 15,119.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 652.79 MB |
| Peak swap size | 11.34 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:09:14 (35072): wrapper (7.9.26016): starting
11:09:14 (35072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
11:09:16 (35072): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:09:17 (35072): 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\27\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\27\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) : {3835157} normal block at 0x00000141F034EB10, 8 bytes long.
Data: < / A > 00 00 2F F0 41 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000141F2143BD0, 1080 bytes long.
Data: <x > 78 90 00 00 CD CD CD CD B8 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000141F03509F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:53:46 (38940): wrapper (7.9.26016): starting
12:53:46 (38940): 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\27\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
17:20:14 (38940): C:/Windows/system32/cmd.exe exited; CPU time 15386.875000
17:20:14 (38940): 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: 327955599 bytes.
Dumping objects ->
{1591} normal block at 0x000001F8B20646F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1580} normal block at 0x000001F8B2064AE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1569} normal block at 0x000001F8B20648B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1558} normal block at 0x000001F8B2064D10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1547} normal block at 0x000001F8B2064990, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1516} normal block at 0x000001F8B204EDD0, 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) : {1503} normal block at 0x000001F8B2065C30, 8 bytes long.
Data: < W > 00 00 57 B2 F8 01 00 00
{305} normal block at 0x000001F8B2065820, 8 bytes long.
Data: < h > 90 68 06 B2 F8 01 00 00
{296} normal block at 0x000001F8B2056570, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001F8B2065960, 16 bytes long.
Data: < g > 98 67 06 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F8B2065D70, 16 bytes long.
Data: <pg > 70 67 06 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F8B2060420, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001F8B2066400, 16 bytes long.
Data: <Hg > 48 67 06 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F8B2065A50, 16 bytes long.
Data: < g > 20 67 06 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F8B2065B40, 16 bytes long.
Data: < f > F8 66 06 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F8B2066220, 16 bytes long.
Data: < f > D0 66 06 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F8B2064BC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001F8B20661D0, 16 bytes long.
Data: <8 > 38 E6 05 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F8B205FD00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001F8B2065FA0, 16 bytes long.
Data: < > 10 E6 05 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F8B20660E0, 16 bytes long.
Data: < > E8 E5 05 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F8B20663B0, 16 bytes long.
Data: < > C0 E5 05 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F8B20657D0, 16 bytes long.
Data: < > 98 E5 05 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F8B2065A00, 16 bytes long.
Data: <p > 70 E5 05 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F8B2065780, 16 bytes long.
Data: <H > 48 E5 05 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F8B205FE80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001F8B2065690, 16 bytes long.
Data: < > 20 E5 05 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F8B205E520, 320 bytes long.
Data: < V > 90 56 06 B2 F8 01 00 00 80 FE 05 B2 F8 01 00 00
{275} normal block at 0x000001F8B2066310, 16 bytes long.
Data: < f > B0 66 06 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F8B20662C0, 16 bytes long.
Data: < f > 88 66 06 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F8B205FF40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001F8B2065730, 16 bytes long.
Data: <`f > 60 66 06 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F8B20603C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001F8B2065CD0, 16 bytes long.
Data: < e > A8 65 06 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F8B2065BE0, 16 bytes long.
Data: < e > 80 65 06 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F8B2065F00, 16 bytes long.
Data: <Xe > 58 65 06 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F8B20655F0, 16 bytes long.
Data: <0e > 30 65 06 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F8B20656E0, 16 bytes long.
Data: < e > 08 65 06 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F8B2065B90, 16 bytes long.
Data: < d > E0 64 06 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F8B2065AF0, 16 bytes long.
Data: < J > 00 4A 06 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F8B2064A00, 40 bytes long.
Data: < Z > F0 5A 06 B2 F8 01 00 00 D0 ED 04 B2 F8 01 00 00
{261} normal block at 0x000001F8B2065AA0, 16 bytes long.
Data: < d > C0 64 06 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F8B2066360, 16 bytes long.
Data: < d > 98 64 06 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F8B20601E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001F8B2065C80, 16 bytes long.
Data: <pd > 70 64 06 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F8B2066470, 992 bytes long.
Data: < \ > 80 5C 06 B2 F8 01 00 00 E0 01 06 B2 F8 01 00 00
{93} normal block at 0x000001F8B2060120, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001F8B205E800, 16 bytes long.
Data: <pJ > 70 4A 06 B2 F8 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001F8B2064A70, 40 bytes long.
Data: < > 00 E8 05 B2 F8 01 00 00 20 01 06 B2 F8 01 00 00
{70} normal block at 0x000001F8B205EB20, 16 bytes long.
Data: < O > 80 EA A0 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F8B205ED50, 16 bytes long.
Data: <@ O > 40 E9 A0 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F8B205F070, 16 bytes long.
Data: < W O > F8 57 9D 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F8B205F480, 16 bytes long.
Data: < W O > D8 57 9D 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F8B205F610, 16 bytes long.
Data: <P O > 50 04 9D 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F8B205EA80, 16 bytes long.
Data: <0 O > 30 04 9D 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F8B205F160, 16 bytes long.
Data: < O > E0 02 9D 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F8B205F6B0, 16 bytes long.
Data: < O > 10 04 9D 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F8B205EDA0, 16 bytes long.
Data: <p O > 70 04 9D 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F8B205F020, 16 bytes long.
Data: < O > 18 C0 9B 4F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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