Task 38620366
| Name | JNK1_A17_A21_r0_2-QUICO_ATM_OpenFF_JNK1-0-6-RND8015_1 |
| Workunit | 31560152 |
| Created | 19 Apr 2026, 7:59:58 UTC |
| Sent | 19 Apr 2026, 8:00:06 UTC |
| Report deadline | 24 Apr 2026, 8:00:06 UTC |
| Received | 20 Apr 2026, 13:21:35 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 610949 |
| Run time | 9 hours 52 min 8 sec |
| CPU time | 4 hours 49 min 2 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 20,322.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 709.26 MB |
| Peak swap size | 9.93 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:26:30 (7440): wrapper (7.9.26016): starting
12:26:30 (7440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A21_0.pdb
QB_A17_A21_0.xml
QB_A17_A21.inpcrd
QB_A17_A21_input.yaml
QB_A17_A21.pdb
QB_A17_A21.prmtop
QB_A17_A21_sys.xml
run.bat
run.sh
12:26:31 (7440): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:26:31 (7440): 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.
tar: run.log: file changed as we read it
22:17:43 (7440): C:/Windows/system32/cmd.exe exited; CPU time 17342.421875
22:17:43 (7440): 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: 705362131 bytes.
Dumping objects ->
{3835367} normal block at 0x000002B58506B500, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835356} normal block at 0x000002B58506BB20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835345} normal block at 0x000002B58506BC00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835334} normal block at 0x000002B58506B030, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835323} normal block at 0x000002B58506B2D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835292} normal block at 0x000002B585048530, 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) : {3835279} normal block at 0x000002B585029F40, 8 bytes long.
Data: < ¨ µ > 00 00 A8 86 B5 02 00 00
{3834065} normal block at 0x000002B58502A260, 8 bytes long.
Data: <0 µ > 30 88 99 88 B5 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002B585011270, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002B585012510, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000002B58502F9B0, 16 bytes long.
Data: <È µ > C8 F7 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002B585030040, 16 bytes long.
Data: < µ > A0 F7 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002B585027680, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000002B5850304A0, 16 bytes long.
Data: <x µ > 78 F7 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002B585030680, 16 bytes long.
Data: <P µ > 50 F7 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002B58502FC30, 16 bytes long.
Data: <( µ > 28 F7 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002B5850302C0, 16 bytes long.
Data: < µ > 00 F7 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002B585029070, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000002B585030220, 16 bytes long.
Data: <¨ µ > A8 F0 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002B5850270E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000002B58502FDC0, 16 bytes long.
Data: < µ > 80 F0 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002B585030360, 16 bytes long.
Data: <X µ > 58 F0 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002B585030270, 16 bytes long.
Data: <0 µ > 30 F0 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002B58502FEB0, 16 bytes long.
Data: < µ > 08 F0 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002B585030540, 16 bytes long.
Data: < µ > E0 EF 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002B58502FBE0, 16 bytes long.
Data: <¸ µ > B8 EF 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002B585027DA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000002B585030450, 16 bytes long.
Data: < µ > 90 EF 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002B58502EF90, 320 bytes long.
Data: <P µ } µ > 50 04 03 85 B5 02 00 00 A0 7D 02 85 B5 02 00 00
{278} normal block at 0x000002B5850304F0, 16 bytes long.
Data: < µ > E0 F6 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002B58502F910, 16 bytes long.
Data: <¸ µ > B8 F6 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002B585027620, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000002B58502FE10, 16 bytes long.
Data: < µ > 90 F6 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002B5850276E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000002B585030310, 16 bytes long.
Data: <Ø µ > D8 F5 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002B58502F960, 16 bytes long.
Data: <° µ > B0 F5 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002B58502FB40, 16 bytes long.
Data: < µ > 88 F5 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002B58502A710, 16 bytes long.
Data: <` µ > 60 F5 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002B58502A6C0, 16 bytes long.
Data: <8 µ > 38 F5 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002B58502A3F0, 16 bytes long.
Data: < µ > 10 F5 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002B58502A120, 16 bytes long.
Data: < µ > 20 8F 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002B585028F20, 40 bytes long.
Data: < ¡ µ 0 µ > 20 A1 02 85 B5 02 00 00 30 85 04 85 B5 02 00 00
{264} normal block at 0x000002B58502A080, 16 bytes long.
Data: < µ > F0 F4 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002B58502A030, 16 bytes long.
Data: <È µ > C8 F4 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002B585027260, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000002B585029950, 16 bytes long.
Data: < µ > A0 F4 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002B58502F4A0, 992 bytes long.
Data: <P µ `r µ > 50 99 02 85 B5 02 00 00 60 72 02 85 B5 02 00 00
{96} normal block at 0x000002B585027380, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000002B585029C70, 16 bytes long.
Data: <P µ > 50 91 02 85 B5 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000002B585029150, 40 bytes long.
Data: <p µ s µ > 70 9C 02 85 B5 02 00 00 80 73 02 85 B5 02 00 00
{71} normal block at 0x000002B585029860, 16 bytes long.
Data: < K` > 80 EA 4B 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002B58502A300, 16 bytes long.
Data: <@ K` > 40 E9 4B 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002B58502A4E0, 16 bytes long.
Data: < WH` > F8 57 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002B58502A2B0, 16 bytes long.
Data: <ØWH` > D8 57 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002B585029B30, 16 bytes long.
Data: <P H` > 50 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002B5850299A0, 16 bytes long.
Data: <0 H` > 30 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002B585029F90, 16 bytes long.
Data: < H` > E0 02 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002B585029900, 16 bytes long.
Data: < H` > 10 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002B585029C20, 16 bytes long.
Data: <p H` > 70 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002B585029810, 16 bytes long.
Data: < ÀF` > 18 C0 46 60 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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