Task 38642932
| Name | p38_3_A13_A31_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND8253_1 |
| Workunit | 31589511 |
| Created | 7 May 2026, 8:11:46 UTC |
| Sent | 7 May 2026, 8:11:52 UTC |
| Report deadline | 12 May 2026, 8:11:52 UTC |
| Received | 10 May 2026, 12:19:57 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 594224 |
| Run time | 12 hours 12 min 30 sec |
| CPU time | 11 hours 35 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,879.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 605.23 MB |
| Peak swap size | 2.23 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:20:05 (1960): wrapper (7.9.26016): starting
09:20:05 (1960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A31_0.pdb
QB_A13_A31_0.xml
QB_A13_A31.inpcrd
QB_A13_A31_input.yaml
QB_A13_A31.pdb
QB_A13_A31.prmtop
QB_A13_A31_sys.xml
run.bat
run.sh
09:20:08 (1960): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:20:08 (1960): 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 0x0000013E61155590, 8 bytes long.
Data: < b> > 00 00 B5 62 3E 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x0000013E62CBFD00, 1080 bytes long.
Data: < > 9C 1E 00 00 CD CD CD CD EC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000013E611608B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:10:36 (2524): wrapper (7.9.26016): starting
11:10:37 (2524): 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
14:16:06 (2524): C:/Windows/system32/cmd.exe exited; CPU time 10603.703125
14:16:06 (2524): 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: 111582416 bytes.
Dumping objects ->
{1541} normal block at 0x0000023F6B87C1F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x0000023F6B87BE00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1519} normal block at 0x0000023F6B87C180, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1508} normal block at 0x0000023F6B87C0A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1497} normal block at 0x0000023F6B87BD90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1466} normal block at 0x0000023F6B866160, 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) : {1453} normal block at 0x0000023F6B883FC0, 8 bytes long.
Data: < k? > 00 00 85 6B 3F 02 00 00
{300} normal block at 0x0000023F6B8841F0, 8 bytes long.
Data: < H k? > 10 48 88 6B 3F 02 00 00
{291} normal block at 0x0000023F6B865A50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000023F6B884010, 16 bytes long.
Data: < G k? > 18 47 88 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023F6B883AC0, 16 bytes long.
Data: < F k? > F0 46 88 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023F6B87E300, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000023F6B883C00, 16 bytes long.
Data: < F k? > C8 46 88 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023F6B883700, 16 bytes long.
Data: < F k? > A0 46 88 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023F6B8840B0, 16 bytes long.
Data: <xF k? > 78 46 88 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023F6B883F70, 16 bytes long.
Data: <PF k? > 50 46 88 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023F6B87BFC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000023F6B883520, 16 bytes long.
Data: < Y k? > E8 59 86 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023F6B87E0C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000023F6B884290, 16 bytes long.
Data: < Y k? > C0 59 86 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023F6B884060, 16 bytes long.
Data: < Y k? > 98 59 86 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023F6B883F20, 16 bytes long.
Data: <pY k? > 70 59 86 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023F6B8841A0, 16 bytes long.
Data: <HY k? > 48 59 86 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023F6B883480, 16 bytes long.
Data: < Y k? > 20 59 86 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023F6B883B10, 16 bytes long.
Data: < X k? > F8 58 86 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023F6B87EC60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000023F6B884330, 16 bytes long.
Data: < X k? > D0 58 86 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023F6B8658D0, 320 bytes long.
Data: <0C k? ` k? > 30 43 88 6B 3F 02 00 00 60 EC 87 6B 3F 02 00 00
{270} normal block at 0x0000023F6B883ED0, 16 bytes long.
Data: <0F k? > 30 46 88 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023F6B884150, 16 bytes long.
Data: < F k? > 08 46 88 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023F6B87E9C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000023F6B8837F0, 16 bytes long.
Data: < E k? > E0 45 88 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023F6B87E6C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000023F6B884100, 16 bytes long.
Data: <(E k? > 28 45 88 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023F6B883890, 16 bytes long.
Data: < E k? > 00 45 88 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023F6B883E30, 16 bytes long.
Data: < D k? > D8 44 88 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023F6B883750, 16 bytes long.
Data: < D k? > B0 44 88 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023F6B883BB0, 16 bytes long.
Data: < D k? > 88 44 88 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023F6B8836B0, 16 bytes long.
Data: <`D k? > 60 44 88 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023F6B883E80, 16 bytes long.
Data: < k? > 10 C1 87 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000023F6B87C110, 40 bytes long.
Data: < > k? `a k? > 80 3E 88 6B 3F 02 00 00 60 61 86 6B 3F 02 00 00
{256} normal block at 0x0000023F6B883660, 16 bytes long.
Data: <@D k? > 40 44 88 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000023F6B883A70, 16 bytes long.
Data: < D k? > 18 44 88 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000023F6B87EC00, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000023F6B883CA0, 16 bytes long.
Data: < C k? > F0 43 88 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000023F6B8843F0, 992 bytes long.
Data: < < k? k? > A0 3C 88 6B 3F 02 00 00 00 EC 87 6B 3F 02 00 00
{88} normal block at 0x0000023F6B87E5A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000023F6B8771E0, 16 bytes long.
Data: < k? > 20 BD 87 6B 3F 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000023F6B87BD20, 40 bytes long.
Data: < q k? k? > E0 71 87 6B 3F 02 00 00 A0 E5 87 6B 3F 02 00 00
{65} normal block at 0x0000023F6B8776E0, 16 bytes long.
Data: < > 80 EA D9 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023F6B877690, 16 bytes long.
Data: <@ > 40 E9 D9 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023F6B8770A0, 16 bytes long.
Data: < W > F8 57 D6 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023F6B877050, 16 bytes long.
Data: < W > D8 57 D6 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023F6B877370, 16 bytes long.
Data: <P > 50 04 D6 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023F6B877B90, 16 bytes long.
Data: <0 > 30 04 D6 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000023F6B8777D0, 16 bytes long.
Data: < > E0 02 D6 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000023F6B877190, 16 bytes long.
Data: < > 10 04 D6 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000023F6B877460, 16 bytes long.
Data: <p > 70 04 D6 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000023F6B877AA0, 16 bytes long.
Data: < > 18 C0 D4 CE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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