Task 38628100
| Name | JNK1_RE_A19_A14_r0_2-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-1-6-RND0037_0 |
| Workunit | 31577811 |
| Created | 24 Apr 2026, 15:54:53 UTC |
| Sent | 24 Apr 2026, 15:54:56 UTC |
| Report deadline | 29 Apr 2026, 15:54:56 UTC |
| Received | 25 Apr 2026, 13:38:37 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627437 |
| Run time | 7 hours 27 min 39 sec |
| CPU time | 7 hours 19 min 4 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,908.23 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 667.46 MB |
| Peak swap size | 12.73 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:56:02 (10832): wrapper (7.9.26016): starting
17:56:02 (10832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A14_0.pdb
QB_A19_A14_0.xml
QB_A19_A14.inpcrd
QB_A19_A14_input.yaml
QB_A19_A14.pdb
QB_A19_A14.prmtop
QB_A19_A14_sys.xml
run.bat
run.sh
17:56:03 (10832): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:56:03 (10832): 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\1\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\1\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) : {3835201} normal block at 0x00000144E9BFDBD0, 8 bytes long.
Data: < D > 00 00 17 EA 44 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000144E9BED770, 1080 bytes long.
Data: < W > 84 57 00 00 CD CD CD CD DC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000144E9BF0CA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:10:00 (25084): wrapper (7.9.26016): starting
08:10:00 (25084): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\1\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
15:37:37 (25084): C:/Windows/system32/cmd.exe exited; CPU time 26344.375000
15:37:37 (25084): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 bytes in 8 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: 420829642 bytes.
Dumping objects ->
{1637} normal block at 0x000001C587EB4B20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1626} normal block at 0x000001C587EB4AB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1615} normal block at 0x000001C587EB4E30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1604} normal block at 0x000001C587EB4DC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1593} normal block at 0x000001C587EB4C70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1562} normal block at 0x000001C587E9F300, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1551} normal block at 0x000001C587E9D2C0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1548} normal block at 0x000001C587EB5CD0, 8 bytes long.
Data: < - > 00 00 2D 88 C5 01 00 00
{919} normal block at 0x000001C587E9C100, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x000001C587EB5AF0, 8 bytes long.
Data: < h > E0 68 EB 87 C5 01 00 00
{295} normal block at 0x000001C587EA2150, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001C587EB58C0, 16 bytes long.
Data: < g > E8 67 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C587EB5AA0, 16 bytes long.
Data: < g > C0 67 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C587EB14B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001C587EB5C80, 16 bytes long.
Data: < g > 98 67 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C587EB5960, 16 bytes long.
Data: <pg > 70 67 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C587EB5B90, 16 bytes long.
Data: <Hg > 48 67 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C587EB5870, 16 bytes long.
Data: < g > 20 67 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C587EB4FF0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001C587EB59B0, 16 bytes long.
Data: < > F8 08 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C587EB0F70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001C587EB6180, 16 bytes long.
Data: < > D0 08 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C587EB5F00, 16 bytes long.
Data: < > A8 08 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C587EB6130, 16 bytes long.
Data: < > 80 08 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C587EB60E0, 16 bytes long.
Data: <X > 58 08 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C587EB62C0, 16 bytes long.
Data: <0 > 30 08 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C587EB5C30, 16 bytes long.
Data: < > 08 08 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C587EB1270, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001C587EB5FA0, 16 bytes long.
Data: < > E0 07 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C587EB07E0, 320 bytes long.
Data: < _ p > A0 5F EB 87 C5 01 00 00 70 12 EB 87 C5 01 00 00
{274} normal block at 0x000001C587EB5500, 16 bytes long.
Data: < g > 00 67 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C587EB5EB0, 16 bytes long.
Data: < f > D8 66 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C587EB0F10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001C587EB5820, 16 bytes long.
Data: < f > B0 66 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C587EB0C70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001C587EB57D0, 16 bytes long.
Data: < e > F8 65 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C587EB5BE0, 16 bytes long.
Data: < e > D0 65 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C587EB6090, 16 bytes long.
Data: < e > A8 65 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C587EB5E60, 16 bytes long.
Data: < e > 80 65 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C587EB5A00, 16 bytes long.
Data: <Xe > 58 65 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C587EB5690, 16 bytes long.
Data: <0e > 30 65 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C587EB5780, 16 bytes long.
Data: < L > 00 4C EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C587EB4C00, 40 bytes long.
Data: < W > 80 57 EB 87 C5 01 00 00 00 F3 E9 87 C5 01 00 00
{260} normal block at 0x000001C587EB6040, 16 bytes long.
Data: < e > 10 65 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C587EB5730, 16 bytes long.
Data: < d > E8 64 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C587EB15D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001C587EB6220, 16 bytes long.
Data: < d > C0 64 EB 87 C5 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C587EB64C0, 992 bytes long.
Data: < b > 20 62 EB 87 C5 01 00 00 D0 15 EB 87 C5 01 00 00
{92} normal block at 0x000001C587EB0E50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001C587EAD260, 16 bytes long.
Data: <P > 50 E5 E9 87 C5 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001C587E9E550, 40 bytes long.
Data: <` P > 60 D2 EA 87 C5 01 00 00 50 0E EB 87 C5 01 00 00
{69} normal block at 0x000001C587EAD760, 16 bytes long.
Data: < 5 > 80 EA 20 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C587EADEE0, 16 bytes long.
Data: <@ 5 > 40 E9 20 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C587EAD850, 16 bytes long.
Data: < W 5 > F8 57 1D 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C587EADBC0, 16 bytes long.
Data: < W 5 > D8 57 1D 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C587EADE90, 16 bytes long.
Data: <P 5 > 50 04 1D 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C587EADE40, 16 bytes long.
Data: <0 5 > 30 04 1D 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C587EADFD0, 16 bytes long.
Data: < 5 > E0 02 1D 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C587EAD8A0, 16 bytes long.
Data: < 5 > 10 04 1D 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C587EADD50, 16 bytes long.
Data: <p 5 > 70 04 1D 35 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C587EAD990, 16 bytes long.
Data: < 5 > 18 C0 1B 35 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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