Task 38608677
| Name | JNK1_A13_A14_r0_1-QUICO_ATM_OpenFF_JNK1-1-6-RND4369_4 |
| Workunit | 31561853 |
| Created | 14 Apr 2026, 17:43:11 UTC |
| Sent | 14 Apr 2026, 17:43:30 UTC |
| Report deadline | 19 Apr 2026, 17:43:30 UTC |
| Received | 15 Apr 2026, 7:30:23 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627762 |
| Run time | 8 hours 29 min 6 sec |
| CPU time | 8 hours 25 min 50 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,076.00 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 639.30 MB |
| Peak swap size | 6.69 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:16:49 (22556): wrapper (7.9.26016): starting
19:16:49 (22556): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A14_0.pdb
QB_A13_A14_0.xml
QB_A13_A14.inpcrd
QB_A13_A14_input.yaml
QB_A13_A14.pdb
QB_A13_A14.prmtop
QB_A13_A14_sys.xml
run.bat
run.sh
19:16:51 (22556): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:16:51 (22556): 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) : {3835113} normal block at 0x000001E4263773C0, 8 bytes long.
Data: < 4& > 00 00 34 26 E4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001E427F957F0, 1080 bytes long.
Data: < i P > D4 69 00 00 CD CD CD CD 50 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001E4263817E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
02:03:22 (25468): wrapper (7.9.26016): starting
02:03:22 (25468): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1461} normal block at 0x0000021D30E932B0, 8 bytes long.
Data: < 2 > 00 00 8D 32 1D 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000021D30E93EB0, 1080 bytes long.
Data: < * P > D4 2A 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
02:03:24 (24564): wrapper (7.9.26016): starting
02:03:24 (24564): 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
08:29:55 (24564): C:/Windows/system32/cmd.exe exited; CPU time 23054.140625
08:29:55 (24564): 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: 399852115 bytes.
Dumping objects ->
{1549} normal block at 0x000001AD054FD410, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1538} normal block at 0x000001AD054FD640, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1527} normal block at 0x000001AD054FD1E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1516} normal block at 0x000001AD054FD330, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1505} normal block at 0x000001AD054FD170, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1474} normal block at 0x000001AD054EB5D0, 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) : {1461} normal block at 0x000001AD05503300, 8 bytes long.
Data: < L > 00 00 4C 05 AD 01 00 00
{303} normal block at 0x000001AD05502C70, 8 bytes long.
Data: < >P > B0 3E 50 05 AD 01 00 00
{294} normal block at 0x000001AD054EB4B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001AD05503530, 16 bytes long.
Data: < =P > B8 3D 50 05 AD 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001AD055033A0, 16 bytes long.
Data: < =P > 90 3D 50 05 AD 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001AD054FC480, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001AD05502720, 16 bytes long.
Data: <h=P > 68 3D 50 05 AD 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001AD05503490, 16 bytes long.
Data: <@=P > 40 3D 50 05 AD 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AD05503350, 16 bytes long.
Data: < =P > 18 3D 50 05 AD 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001AD055026D0, 16 bytes long.
Data: < <P > F0 3C 50 05 AD 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001AD054FD2C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001AD05502C20, 16 bytes long.
Data: < N > D8 BC 4E 05 AD 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001AD054FC300, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001AD055032B0, 16 bytes long.
Data: < N > B0 BC 4E 05 AD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001AD05503170, 16 bytes long.
Data: < N > 88 BC 4E 05 AD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AD05503120, 16 bytes long.
Data: <` N > 60 BC 4E 05 AD 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AD05503260, 16 bytes long.
Data: <8 N > 38 BC 4E 05 AD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AD055030D0, 16 bytes long.
Data: < N > 10 BC 4E 05 AD 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001AD05503620, 16 bytes long.
Data: < N > E8 BB 4E 05 AD 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AD054FBD60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001AD05502D60, 16 bytes long.
Data: < N > C0 BB 4E 05 AD 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001AD054EBBC0, 320 bytes long.
Data: <`-P ` O > 60 2D 50 05 AD 01 00 00 60 BD 4F 05 AD 01 00 00
{273} normal block at 0x000001AD055029F0, 16 bytes long.
Data: < <P > D0 3C 50 05 AD 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001AD05502950, 16 bytes long.
Data: < <P > A8 3C 50 05 AD 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AD054FBA00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001AD05503210, 16 bytes long.
Data: < <P > 80 3C 50 05 AD 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001AD054FC240, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001AD05502BD0, 16 bytes long.
Data: < ;P > C8 3B 50 05 AD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001AD05502B80, 16 bytes long.
Data: < ;P > A0 3B 50 05 AD 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001AD055029A0, 16 bytes long.
Data: <x;P > 78 3B 50 05 AD 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AD05502900, 16 bytes long.
Data: <P;P > 50 3B 50 05 AD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001AD055028B0, 16 bytes long.
Data: <(;P > 28 3B 50 05 AD 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001AD05502FE0, 16 bytes long.
Data: < ;P > 00 3B 50 05 AD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001AD05502F40, 16 bytes long.
Data: < O > A0 D3 4F 05 AD 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001AD054FD3A0, 40 bytes long.
Data: <@/P N > 40 2F 50 05 AD 01 00 00 D0 B5 4E 05 AD 01 00 00
{259} normal block at 0x000001AD05502B30, 16 bytes long.
Data: < :P > E0 3A 50 05 AD 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001AD055031C0, 16 bytes long.
Data: < :P > B8 3A 50 05 AD 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001AD054FC060, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001AD05502AE0, 16 bytes long.
Data: < :P > 90 3A 50 05 AD 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001AD05503A90, 992 bytes long.
Data: < *P ` O > E0 2A 50 05 AD 01 00 00 60 C0 4F 05 AD 01 00 00
{91} normal block at 0x000001AD054FC3C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001AD054F7400, 16 bytes long.
Data: < O > D0 D5 4F 05 AD 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001AD054FD5D0, 40 bytes long.
Data: < tO O > 00 74 4F 05 AD 01 00 00 C0 C3 4F 05 AD 01 00 00
{68} normal block at 0x000001AD054F6870, 16 bytes long.
Data: < > 80 EA 99 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001AD054F6820, 16 bytes long.
Data: <@ > 40 E9 99 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001AD054F67D0, 16 bytes long.
Data: < W > F8 57 96 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001AD054F7090, 16 bytes long.
Data: < W > D8 57 96 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001AD054F7540, 16 bytes long.
Data: <P > 50 04 96 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001AD054F71D0, 16 bytes long.
Data: <0 > 30 04 96 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001AD054F6780, 16 bytes long.
Data: < > E0 02 96 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001AD054F74F0, 16 bytes long.
Data: < > 10 04 96 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001AD054F6B90, 16 bytes long.
Data: <p > 70 04 96 CD F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001AD054F6E10, 16 bytes long.
Data: < > 18 C0 94 CD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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