Task 38627054
| Name | JNK1_RE_A18_A14_r0_5-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-0-6-RND3487_0 |
| Workunit | 31577094 |
| Created | 24 Apr 2026, 10:42:04 UTC |
| Sent | 24 Apr 2026, 10:50:05 UTC |
| Report deadline | 29 Apr 2026, 10:50:05 UTC |
| Received | 24 Apr 2026, 19:39:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 622645 |
| Run time | 3 hours 12 min 43 sec |
| CPU time | 3 hours 12 min 43 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 46,098.30 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 716.07 MB |
| Peak swap size | 6.95 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:29:19 (38300): wrapper (7.9.26016): starting
18:29:19 (38300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A14_0.pdb
QB_A18_A14_0.xml
QB_A18_A14.inpcrd
QB_A18_A14_input.yaml
QB_A18_A14.pdb
QB_A18_A14.prmtop
QB_A18_A14_sys.xml
run.bat
run.sh
18:29:20 (38300): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:29:20 (38300): 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
21:38:35 (38300): C:/Windows/system32/cmd.exe exited; CPU time 11563.671875
21:38:35 (38300): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 204402871 bytes.
Dumping objects ->
{3835275} normal block at 0x000001D8DDBFA6C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835264} normal block at 0x000001D8DDBFA3B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835253} normal block at 0x000001D8DDBD52A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835242} normal block at 0x000001D8DDBD55B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835231} normal block at 0x000001D8DDBD5540, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835200} normal block at 0x000001D8DF816650, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835189} normal block at 0x000001D8DF82EDF0, 102 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) : {3835186} normal block at 0x000001D8DDBCD650, 8 bytes long.
Data: < ³ÝØ > 00 00 B3 DD D8 01 00 00
{3834568} normal block at 0x000001D8DF82EEA0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001D8DDBCD970, 8 bytes long.
Data: < Ù»ÝØ > 10 D9 BB DD D8 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D8DDBC0E40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001D8DDBC24B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001D8DDBD5DB0, 16 bytes long.
Data: < n½ÝØ > 18 6E BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D8DDBD5FE0, 16 bytes long.
Data: <ðm½ÝØ > F0 6D BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D8DDBD10D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001D8DDBD64E0, 16 bytes long.
Data: <Èm½ÝØ > C8 6D BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D8DDBD6490, 16 bytes long.
Data: < m½ÝØ > A0 6D BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D8DDBD6850, 16 bytes long.
Data: <xm½ÝØ > 78 6D BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D8DDBD6260, 16 bytes long.
Data: <Pm½ÝØ > 50 6D BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D8DDBD53F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001D8DDBD61C0, 16 bytes long.
Data: < ½ÝØ > 88 0E BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D8DDBD1550, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001D8DDBD6580, 16 bytes long.
Data: <` ½ÝØ > 60 0E BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D8DDBD62B0, 16 bytes long.
Data: <8 ½ÝØ > 38 0E BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D8DDBD69E0, 16 bytes long.
Data: < ½ÝØ > 10 0E BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D8DDBD63A0, 16 bytes long.
Data: <è ½ÝØ > E8 0D BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D8DDBD6080, 16 bytes long.
Data: <À ½ÝØ > C0 0D BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D8DDBD6990, 16 bytes long.
Data: < ½ÝØ > 98 0D BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D8DDBD1070, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001D8DDBD5B80, 16 bytes long.
Data: <p ½ÝØ > 70 0D BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D8DDBD0D70, 320 bytes long.
Data: < [½ÝØ p ½ÝØ > 80 5B BD DD D8 01 00 00 70 10 BD DD D8 01 00 00
{275} normal block at 0x000001D8DDBD68F0, 16 bytes long.
Data: <0m½ÝØ > 30 6D BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D8DDBD6030, 16 bytes long.
Data: < m½ÝØ > 08 6D BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D8DDBD1850, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001D8DDBD65D0, 16 bytes long.
Data: <àl½ÝØ > E0 6C BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D8DDBD1490, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001D8DDBD6440, 16 bytes long.
Data: <(l½ÝØ > 28 6C BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D8DDBD6800, 16 bytes long.
Data: < l½ÝØ > 00 6C BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D8DDBD5D60, 16 bytes long.
Data: <Øk½ÝØ > D8 6B BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D8DDBD6120, 16 bytes long.
Data: <°k½ÝØ > B0 6B BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D8DDBD6940, 16 bytes long.
Data: < k½ÝØ > 88 6B BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D8DDBD60D0, 16 bytes long.
Data: <`k½ÝØ > 60 6B BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D8DDBD5C20, 16 bytes long.
Data: <pP½ÝØ > 70 50 BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D8DDBD5070, 40 bytes long.
Data: < \½ÝØ Pf ßØ > 20 5C BD DD D8 01 00 00 50 66 81 DF D8 01 00 00
{261} normal block at 0x000001D8DDBD5F90, 16 bytes long.
Data: <@k½ÝØ > 40 6B BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D8DDBD6350, 16 bytes long.
Data: < k½ÝØ > 18 6B BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D8DDBD11F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001D8DDBD6170, 16 bytes long.
Data: <ðj½ÝØ > F0 6A BD DD D8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D8DDBD6AF0, 992 bytes long.
Data: <pa½ÝØ ð ½ÝØ > 70 61 BD DD D8 01 00 00 F0 11 BD DD D8 01 00 00
{93} normal block at 0x000001D8DDBD14F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001D8DDBCD830, 16 bytes long.
Data: < È»ÝØ > 80 C8 BB DD D8 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001D8DDBBC880, 40 bytes long.
Data: <0ؼÝØ ð ½ÝØ > 30 D8 BC DD D8 01 00 00 F0 14 BD DD D8 01 00 00
{70} normal block at 0x000001D8DDBCE190, 16 bytes long.
Data: < êw‘÷ > 80 EA 77 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D8DDBCE050, 16 bytes long.
Data: <@éw‘÷ > 40 E9 77 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D8DDBCDF10, 16 bytes long.
Data: <øWt‘÷ > F8 57 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D8DDBCD920, 16 bytes long.
Data: <ØWt‘÷ > D8 57 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D8DDBCD420, 16 bytes long.
Data: <P t‘÷ > 50 04 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D8DDBCDBF0, 16 bytes long.
Data: <0 t‘÷ > 30 04 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D8DDBCD7E0, 16 bytes long.
Data: <à t‘÷ > E0 02 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D8DDBCD6F0, 16 bytes long.
Data: < t‘÷ > 10 04 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D8DDBCD790, 16 bytes long.
Data: <p t‘÷ > 70 04 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D8DDBCD740, 16 bytes long.
Data: < Àr‘÷ > 18 C0 72 91 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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