Task 38584441
| Name | JNK1_A04_A12_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND9322_0 |
| Workunit | 31548002 |
| Created | 17 Dec 2025, 16:36:29 UTC |
| Sent | 17 Dec 2025, 16:36:32 UTC |
| Report deadline | 22 Dec 2025, 16:36:32 UTC |
| Received | 17 Dec 2025, 21:32:18 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627058 |
| Run time | 4 hours 48 min 13 sec |
| CPU time | 4 hours 48 min 13 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 14,794.79 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 762.48 MB |
| Peak swap size | 12.97 GB |
| Peak disk usage | 3.58 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:32:44 (22248): wrapper (7.9.26016): starting
17:32:44 (22248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A12_0.pdb
QB_A04_A12_0.xml
QB_A04_A12_equil.pdb
QB_A04_A12.inpcrd
QB_A04_A12_input.yaml
QB_A04_A12_mdlambda.pdb
QB_A04_A12_min.pdb
QB_A04_A12_npt.pdb
QB_A04_A12_out_merged_nowater.pdb
QB_A04_A12.pdb
QB_A04_A12.prmtop
QB_A04_A12_sys.xml
QB_A04_A12_therm.pdb
run.bat
run.sh
17:33:03 (22248): Library/usr/bin/tar.exe exited; CPU time 0.109375
17:33:03 (22248): 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\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 'C:\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
22:26:10 (22248): C:/Windows/system32/cmd.exe exited; CPU time 17293.140625
22:26:10 (22248): 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: 331352461 bytes.
Dumping objects ->
{3835523} normal block at 0x000001915456E1D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835512} normal block at 0x000001915456E9B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835501} normal block at 0x000001915456E6A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835490} normal block at 0x000001915456E630, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835479} normal block at 0x000001915456E710, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835448} normal block at 0x00000191561A1C80, 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) : {3835435} normal block at 0x000001915453F000, 8 bytes long.
Data: < QT‘ > 00 00 51 54 91 01 00 00
{3833967} normal block at 0x000001915453EF10, 8 bytes long.
Data: < ö#V‘ > 10 F6 23 56 91 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000019154535B00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000019154536BF0, 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 0x0000019154549940, 16 bytes long.
Data: < ©TT‘ > 08 A9 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000019154549A80, 16 bytes long.
Data: <à¨TT‘ > E0 A8 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000191545437D0, 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 0x000001915454A430, 16 bytes long.
Data: <¸¨TT‘ > B8 A8 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000019154549C60, 16 bytes long.
Data: < ¨TT‘ > 90 A8 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001915454A390, 16 bytes long.
Data: <h¨TT‘ > 68 A8 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001915454A340, 16 bytes long.
Data: <@¨TT‘ > 40 A8 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000191545455F0, 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 0x0000019154549670, 16 bytes long.
Data: <¸”TT‘ > B8 94 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000191545443D0, 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 0x000001915454A480, 16 bytes long.
Data: < ”TT‘ > 90 94 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001915454A160, 16 bytes long.
Data: <h”TT‘ > 68 94 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001915454A0C0, 16 bytes long.
Data: <@”TT‘ > 40 94 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019154549800, 16 bytes long.
Data: < ”TT‘ > 18 94 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019154549DF0, 16 bytes long.
Data: <ð“TT‘ > F0 93 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019154549990, 16 bytes long.
Data: <È“TT‘ > C8 93 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019154543FB0, 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 0x0000019154549760, 16 bytes long.
Data: < “TT‘ > A0 93 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000191545493A0, 320 bytes long.
Data: <`—TT‘ °?TT‘ > 60 97 54 54 91 01 00 00 B0 3F 54 54 91 01 00 00
{279} normal block at 0x00000191545498A0, 16 bytes long.
Data: < ¨TT‘ > 20 A8 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001915454A2F0, 16 bytes long.
Data: <ø§TT‘ > F8 A7 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000019154544310, 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 0x0000019154549F30, 16 bytes long.
Data: <ЧTT‘ > D0 A7 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019154544370, 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 0x00000191545497B0, 16 bytes long.
Data: < §TT‘ > 18 A7 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001915454A2A0, 16 bytes long.
Data: <ð¦TT‘ > F0 A6 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001915454A250, 16 bytes long.
Data: <ȦTT‘ > C8 A6 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001915454A570, 16 bytes long.
Data: < ¦TT‘ > A0 A6 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001915454A200, 16 bytes long.
Data: <x¦TT‘ > 78 A6 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001915454A1B0, 16 bytes long.
Data: <P¦TT‘ > 50 A6 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001915454A3E0, 16 bytes long.
Data: < UTT‘ > 10 55 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019154545510, 40 bytes long.
Data: <à£TT‘ V‘ > E0 A3 54 54 91 01 00 00 80 1C 1A 56 91 01 00 00
{265} normal block at 0x000001915454A110, 16 bytes long.
Data: <0¦TT‘ > 30 A6 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001915454A020, 16 bytes long.
Data: < ¦TT‘ > 08 A6 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000191545442B0, 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 0x0000019154549F80, 16 bytes long.
Data: <à¥TT‘ > E0 A5 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001915454A5E0, 992 bytes long.
Data: < ŸTT‘ °BTT‘ > 80 9F 54 54 91 01 00 00 B0 42 54 54 91 01 00 00
{97} normal block at 0x0000019154543830, 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 0x000001915453EFB0, 16 bytes long.
Data: <ÀZTT‘ > C0 5A 54 54 91 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000019154545AC0, 40 bytes long.
Data: <°ïST‘ 08TT‘ > B0 EF 53 54 91 01 00 00 30 38 54 54 91 01 00 00
{74} normal block at 0x000001915453E290, 16 bytes long.
Data: < ê(zö > 80 EA 28 7A F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001915453EA60, 16 bytes long.
Data: <@é(zö > 40 E9 28 7A F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001915453EE70, 16 bytes long.
Data: <øW%zö > F8 57 25 7A F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001915453E650, 16 bytes long.
Data: <ØW%zö > D8 57 25 7A F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001915453F0A0, 16 bytes long.
Data: <P %zö > 50 04 25 7A F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001915453E740, 16 bytes long.
Data: <0 %zö > 30 04 25 7A F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001915453E9C0, 16 bytes long.
Data: <à %zö > E0 02 25 7A F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001915453E830, 16 bytes long.
Data: < %zö > 10 04 25 7A F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001915453E970, 16 bytes long.
Data: <p %zö > 70 04 25 7A F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001915453E560, 16 bytes long.
Data: < À#zö > 18 C0 23 7A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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