Task 38621018
| Name | p38_2_A30_A31_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND2794_0 |
| Workunit | 31572095 |
| Created | 19 Apr 2026, 14:47:38 UTC |
| Sent | 19 Apr 2026, 14:47:49 UTC |
| Report deadline | 24 Apr 2026, 14:47:49 UTC |
| Received | 20 Apr 2026, 9:17:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648183 |
| Run time | 4 hours 4 min 6 sec |
| CPU time | 4 hours 4 min 6 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,863.35 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 646.27 MB |
| Peak swap size | 6.85 GB |
| Peak disk usage | 3.11 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:33:52 (27508): wrapper (7.9.26016): starting
14:33:52 (27508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A31_0.pdb
QB_A30_A31_0.xml
QB_A30_A31.inpcrd
QB_A30_A31_input.yaml
QB_A30_A31.pdb
QB_A30_A31.prmtop
QB_A30_A31_sys.xml
run.bat
run.sh
14:33:53 (27508): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:33:53 (27508): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835102} normal block at 0x000002BB0EF8DAE0, 8 bytes long.
Data: < @ > 00 00 40 0F BB 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000002BB0EF7D820, 1080 bytes long.
Data: <4* > 34 2A 00 00 CD CD CD CD D4 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002BB0EF81390, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:21:16 (27884): wrapper (7.9.26016): starting
16:21:16 (27884): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
19:21:26 (27884): C:/Windows/system32/cmd.exe exited; CPU time 11072.421875
19:21:26 (27884): 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: 173218154 bytes.
Dumping objects ->
{1534} normal block at 0x0000027899871030, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1523} normal block at 0x0000027899870D90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1512} normal block at 0x0000027899871180, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1501} normal block at 0x0000027899870FC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1490} normal block at 0x0000027899870C40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1459} normal block at 0x00000278998602B0, 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) : {1446} normal block at 0x0000027899876100, 8 bytes long.
Data: < x > 00 00 CE 99 78 02 00 00
{307} normal block at 0x0000027899876060, 8 bytes long.
Data: <`O x > 60 4F 87 99 78 02 00 00
{298} normal block at 0x000002789985ECA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000027899875FC0, 16 bytes long.
Data: < h x > A8 68 87 99 78 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000027899875B10, 16 bytes long.
Data: < h x > 80 68 87 99 78 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002789986F470, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000027899875AC0, 16 bytes long.
Data: <Xh x > 58 68 87 99 78 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000027899875F70, 16 bytes long.
Data: <0h x > 30 68 87 99 78 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000027899875980, 16 bytes long.
Data: < h x > 08 68 87 99 78 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027899876420, 16 bytes long.
Data: < g x > E0 67 87 99 78 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027899870D20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000027899875930, 16 bytes long.
Data: < x > 98 15 86 99 78 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002789986F350, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x00000278998758E0, 16 bytes long.
Data: <p x > 70 15 86 99 78 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000027899876010, 16 bytes long.
Data: <H x > 48 15 86 99 78 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000027899875CA0, 16 bytes long.
Data: < x > 20 15 86 99 78 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027899875700, 16 bytes long.
Data: < x > F8 14 86 99 78 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027899876380, 16 bytes long.
Data: < x > D0 14 86 99 78 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027899875660, 16 bytes long.
Data: < x > A8 14 86 99 78 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002789986F2F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x00000278998757A0, 16 bytes long.
Data: < x > 80 14 86 99 78 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027899861480, 320 bytes long.
Data: < W x x > A0 57 87 99 78 02 00 00 F0 F2 86 99 78 02 00 00
{277} normal block at 0x0000027899875A70, 16 bytes long.
Data: < g x > C0 67 87 99 78 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000027899875ED0, 16 bytes long.
Data: < g x > 98 67 87 99 78 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002789986F830, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000027899875890, 16 bytes long.
Data: <pg x > 70 67 87 99 78 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002789986F7D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000027899876330, 16 bytes long.
Data: < f x > B8 66 87 99 78 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027899875840, 16 bytes long.
Data: < f x > 90 66 87 99 78 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000278998761A0, 16 bytes long.
Data: <hf x > 68 66 87 99 78 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027899875F20, 16 bytes long.
Data: <@f x > 40 66 87 99 78 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027899875A20, 16 bytes long.
Data: < f x > 18 66 87 99 78 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000278998763D0, 16 bytes long.
Data: < e x > F0 65 87 99 78 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000278998756B0, 16 bytes long.
Data: < x > D0 12 87 99 78 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000278998712D0, 40 bytes long.
Data: < V x x > B0 56 87 99 78 02 00 00 B0 02 86 99 78 02 00 00
{263} normal block at 0x0000027899875750, 16 bytes long.
Data: < e x > D0 65 87 99 78 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000027899875610, 16 bytes long.
Data: < e x > A8 65 87 99 78 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002789986FAD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000027899876510, 16 bytes long.
Data: < e x > 80 65 87 99 78 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000027899876580, 992 bytes long.
Data: < e x x > 10 65 87 99 78 02 00 00 D0 FA 86 99 78 02 00 00
{95} normal block at 0x0000027899870130, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002789986D530, 16 bytes long.
Data: < x > D0 0B 87 99 78 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000027899870BD0, 40 bytes long.
Data: <0 x 0 x > 30 D5 86 99 78 02 00 00 30 01 87 99 78 02 00 00
{72} normal block at 0x000002789986D9E0, 16 bytes long.
Data: < > 80 EA 1F 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002789986D940, 16 bytes long.
Data: <@ > 40 E9 1F 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002789986D670, 16 bytes long.
Data: < W > F8 57 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002789986CF90, 16 bytes long.
Data: < W > D8 57 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002789986DC10, 16 bytes long.
Data: <P > 50 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002789986D490, 16 bytes long.
Data: <0 > 30 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002789986DDF0, 16 bytes long.
Data: < > E0 02 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002789986D210, 16 bytes long.
Data: < > 10 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002789986DE40, 16 bytes long.
Data: <p > 70 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002789986CFE0, 16 bytes long.
Data: < > 18 C0 1A 84 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra