Task 38606186
| Name | JNK1_A03_A11_r0_1-QUICO_ATM_OpenFF_JNK1-0-6-RND5390_0 |
| Workunit | 31559995 |
| Created | 14 Apr 2026, 7:48:49 UTC |
| Sent | 14 Apr 2026, 7:48:57 UTC |
| Report deadline | 19 Apr 2026, 7:48:57 UTC |
| Received | 14 Apr 2026, 13:04:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 541853 |
| Run time | 5 hours 14 min |
| CPU time | 5 hours 8 min 4 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,934.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 632.05 MB |
| Peak swap size | 3.86 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:51:32 (7312): wrapper (7.9.26016): starting
09:51:32 (7312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A11_0.pdb
QB_A03_A11_0.xml
QB_A03_A11.inpcrd
QB_A03_A11_input.yaml
QB_A03_A11.pdb
QB_A03_A11.prmtop
QB_A03_A11_sys.xml
run.bat
run.sh
09:51:33 (7312): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:51:33 (7312): 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 'D:\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 'D:\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.
tar: run.log: file changed as we read it
15:04:19 (7312): C:/Windows/system32/cmd.exe exited; CPU time 18484.484375
15:04:19 (7312): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 424230901 bytes.
Dumping objects ->
{3835489} normal block at 0x000001C76D9F0DF0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835478} normal block at 0x000001C76D9F0840, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835467} normal block at 0x000001C76D9F1480, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835456} normal block at 0x000001C76D9F1330, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835445} normal block at 0x000001C76D9F1170, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835414} normal block at 0x000001C76BE37640, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835401} normal block at 0x000001C76BE14290, 8 bytes long.
Data: < mÇ > 00 00 81 6D C7 01 00 00
{3833967} normal block at 0x000001C76BE13660, 8 bytes long.
Data: < æŸmÇ > 80 E6 9F 6D C7 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001C76BE125D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001C76BDF69A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001C76BE134D0, 16 bytes long.
Data: <xLákÇ > 78 4C E1 6B C7 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001C76BE13930, 16 bytes long.
Data: <PLákÇ > 50 4C E1 6B C7 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C76BE0C7D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001C76BE13480, 16 bytes long.
Data: <(LákÇ > 28 4C E1 6B C7 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C76BE13750, 16 bytes long.
Data: < LákÇ > 00 4C E1 6B C7 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C76BE13A70, 16 bytes long.
Data: <ØKákÇ > D8 4B E1 6B C7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C76BE13980, 16 bytes long.
Data: <°KákÇ > B0 4B E1 6B C7 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C76BE0D280, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001C76BE13CA0, 16 bytes long.
Data: <8ißkÇ > 38 69 DF 6B C7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C76BE0C290, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001C76BE14100, 16 bytes long.
Data: < ißkÇ > 10 69 DF 6B C7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C76BE13430, 16 bytes long.
Data: <èhßkÇ > E8 68 DF 6B C7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C76BE137F0, 16 bytes long.
Data: <ÀhßkÇ > C0 68 DF 6B C7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C76BE13FC0, 16 bytes long.
Data: < hßkÇ > 98 68 DF 6B C7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C76BE13C50, 16 bytes long.
Data: <phßkÇ > 70 68 DF 6B C7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C76BE142E0, 16 bytes long.
Data: <HhßkÇ > 48 68 DF 6B C7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C76BE0C950, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001C76BE141A0, 16 bytes long.
Data: < hßkÇ > 20 68 DF 6B C7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C76BDF6820, 320 bytes long.
Data: < AákÇ PÉàkÇ > A0 41 E1 6B C7 01 00 00 50 C9 E0 6B C7 01 00 00
{279} normal block at 0x000001C76BE13ED0, 16 bytes long.
Data: < KákÇ > 90 4B E1 6B C7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C76BE13B60, 16 bytes long.
Data: <hKákÇ > 68 4B E1 6B C7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C76BE0C1D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001C76BE13890, 16 bytes long.
Data: <@KákÇ > 40 4B E1 6B C7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C76BE0C470, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001C76BE13C00, 16 bytes long.
Data: < JákÇ > 88 4A E1 6B C7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C76BE13520, 16 bytes long.
Data: <`JákÇ > 60 4A E1 6B C7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C76BE13BB0, 16 bytes long.
Data: <8JákÇ > 38 4A E1 6B C7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C76BE14330, 16 bytes long.
Data: < JákÇ > 10 4A E1 6B C7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C76BE13F70, 16 bytes long.
Data: <èIákÇ > E8 49 E1 6B C7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C76BE135C0, 16 bytes long.
Data: <ÀIákÇ > C0 49 E1 6B C7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C76BE14240, 16 bytes long.
Data: <P×àkÇ > 50 D7 E0 6B C7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C76BE0D750, 40 bytes long.
Data: <@BákÇ @vãkÇ > 40 42 E1 6B C7 01 00 00 40 76 E3 6B C7 01 00 00
{265} normal block at 0x000001C76BE13F20, 16 bytes long.
Data: < IákÇ > A0 49 E1 6B C7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C76BE14060, 16 bytes long.
Data: <xIákÇ > 78 49 E1 6B C7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C76BE0C8F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001C76BE13A20, 16 bytes long.
Data: <PIákÇ > 50 49 E1 6B C7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C76BE14950, 992 bytes long.
Data: < :ákÇ ðÈàkÇ > 20 3A E1 6B C7 01 00 00 F0 C8 E0 6B C7 01 00 00
{97} normal block at 0x000001C76BE0CF50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001C76BE073C0, 16 bytes long.
Data: <pÖàkÇ > 70 D6 E0 6B C7 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001C76BE0D670, 40 bytes long.
Data: <ÀsàkÇ PÏàkÇ > C0 73 E0 6B C7 01 00 00 50 CF E0 6B C7 01 00 00
{74} normal block at 0x000001C76BE07500, 16 bytes long.
Data: < ê@–ö > 80 EA 40 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001C76BE07A00, 16 bytes long.
Data: <@é@–ö > 40 E9 40 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001C76BE07550, 16 bytes long.
Data: <øW=–ö > F8 57 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C76BE07C80, 16 bytes long.
Data: <ØW=–ö > D8 57 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C76BE07A50, 16 bytes long.
Data: <P =–ö > 50 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C76BE07B40, 16 bytes long.
Data: <0 =–ö > 30 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C76BE07320, 16 bytes long.
Data: <à =–ö > E0 02 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C76BE07E10, 16 bytes long.
Data: < =–ö > 10 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C76BE07820, 16 bytes long.
Data: <p =–ö > 70 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C76BE08040, 16 bytes long.
Data: < À;–ö > 18 C0 3B 96 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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