Task 38580916
| Name | JNK1_A20_A05_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND5136_0 |
| Workunit | 31545491 |
| Created | 12 Dec 2025, 6:09:33 UTC |
| Sent | 12 Dec 2025, 6:09:39 UTC |
| Report deadline | 17 Dec 2025, 6:09:39 UTC |
| Received | 12 Dec 2025, 9:29:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 639495 |
| Run time | 3 hours 20 min 5 sec |
| CPU time | 3 hours 21 min 32 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,519.59 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 677.20 MB |
| Peak swap size | 10.05 GB |
| Peak disk usage | 4.09 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
07:11:45 (26136): wrapper (7.9.26016): starting
07:11:45 (26136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A05_0.pdb
QB_A20_A05_0.xml
QB_A20_A05_equil.pdb
QB_A20_A05.inpcrd
QB_A20_A05_input.yaml
QB_A20_A05_mdlambda.pdb
QB_A20_A05_min.pdb
QB_A20_A05_npt.pdb
QB_A20_A05_out_merged_nowater.pdb
QB_A20_A05.pdb
QB_A20_A05.prmtop
QB_A20_A05_sys.xml
QB_A20_A05_therm.pdb
run.bat
run.sh
07:11:47 (26136): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:11:47 (26136): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
10:25:23 (26136): C:/Windows/system32/cmd.exe exited; CPU time 12092.937500
10:25:23 (26136): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 609250801 bytes.
Dumping objects ->
{3835649} normal block at 0x000001F604FAB3E0, 48 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835638} normal block at 0x000001F604FAAF10, 48 bytes long.
Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835627} normal block at 0x000001F603174B80, 48 bytes long.
Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3835616} normal block at 0x000001F603174B10, 48 bytes long.
Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835605} normal block at 0x000001F603174AA0, 48 bytes long.
Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
{3835574} normal block at 0x000001F604F994C0, 64 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835563} normal block at 0x000001F604FA8620, 195 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) : {3835560} normal block at 0x000001F60316D360, 8 bytes long.
Data: < ½ ö > 00 00 BD 04 F6 01 00 00
{3834733} normal block at 0x000001F604FA9820, 195 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000001F60316D2C0, 8 bytes long.
Data: < Ø ö > 20 D8 15 03 F6 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001F6031618D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F60315E570, 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 0x000001F603175C30, 16 bytes long.
Data: <(i ö > 28 69 17 03 F6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F603175A00, 16 bytes long.
Data: < i ö > 00 69 17 03 F6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F603171720, 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 0x000001F603175BE0, 16 bytes long.
Data: <Øh ö > D8 68 17 03 F6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F6031761D0, 16 bytes long.
Data: <°h ö > B0 68 17 03 F6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F603175870, 16 bytes long.
Data: < h ö > 88 68 17 03 F6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F6031759B0, 16 bytes long.
Data: <`h ö > 60 68 17 03 F6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F603174FE0, 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 0x000001F6031760E0, 16 bytes long.
Data: < ö > 18 0D 16 03 F6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F603170B20, 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 0x000001F603175820, 16 bytes long.
Data: <ð ö > F0 0C 16 03 F6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F603175960, 16 bytes long.
Data: <È ö > C8 0C 16 03 F6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F603176400, 16 bytes long.
Data: <  ö > A0 0C 16 03 F6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F603176090, 16 bytes long.
Data: <x ö > 78 0C 16 03 F6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F603176130, 16 bytes long.
Data: <P ö > 50 0C 16 03 F6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F603176360, 16 bytes long.
Data: <( ö > 28 0C 16 03 F6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F603171300, 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 0x000001F603176590, 16 bytes long.
Data: < ö > 00 0C 16 03 F6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F603160C00, 320 bytes long.
Data: < e ö ö > 90 65 17 03 F6 01 00 00 00 13 17 03 F6 01 00 00
{273} normal block at 0x000001F603175E60, 16 bytes long.
Data: <@h ö > 40 68 17 03 F6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F603175730, 16 bytes long.
Data: < h ö > 18 68 17 03 F6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F6031713C0, 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 0x000001F603176180, 16 bytes long.
Data: <ðg ö > F0 67 17 03 F6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F603170FA0, 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 0x000001F603176220, 16 bytes long.
Data: <8g ö > 38 67 17 03 F6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F603175FF0, 16 bytes long.
Data: < g ö > 10 67 17 03 F6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F603175FA0, 16 bytes long.
Data: <èf ö > E8 66 17 03 F6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F603176540, 16 bytes long.
Data: <Àf ö > C0 66 17 03 F6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F6031757D0, 16 bytes long.
Data: < f ö > 98 66 17 03 F6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F603175C80, 16 bytes long.
Data: <pf ö > 70 66 17 03 F6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F603175AA0, 16 bytes long.
Data: <0J ö > 30 4A 17 03 F6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F603174A30, 40 bytes long.
Data: < Z ö À”ù ö > A0 5A 17 03 F6 01 00 00 C0 94 F9 04 F6 01 00 00
{259} normal block at 0x000001F603175640, 16 bytes long.
Data: <Pf ö > 50 66 17 03 F6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F6031764F0, 16 bytes long.
Data: <(f ö > 28 66 17 03 F6 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F603170DC0, 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 0x000001F603176450, 16 bytes long.
Data: < f ö > 00 66 17 03 F6 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001F603176600, 992 bytes long.
Data: <Pd ö À ö > 50 64 17 03 F6 01 00 00 C0 0D 17 03 F6 01 00 00
{91} normal block at 0x000001F603171600, 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 0x000001F60316D7C0, 16 bytes long.
Data: < Ó ö > 80 D3 15 03 F6 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001F60315D380, 40 bytes long.
Data: <À× ö ö > C0 D7 16 03 F6 01 00 00 00 16 17 03 F6 01 00 00
{68} normal block at 0x000001F60316D0E0, 16 bytes long.
Data: < ê ö > 80 EA 1C 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F60316D9A0, 16 bytes long.
Data: <@é ö > 40 E9 1C 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F60316D770, 16 bytes long.
Data: <øW ö > F8 57 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F60316D950, 16 bytes long.
Data: <ØW ö > D8 57 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F60316CEB0, 16 bytes long.
Data: <P ö > 50 04 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F60316D5E0, 16 bytes long.
Data: <0 ö > 30 04 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F60316CE60, 16 bytes long.
Data: <à ö > E0 02 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F60316D720, 16 bytes long.
Data: < ö > 10 04 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F60316DA90, 16 bytes long.
Data: <p ö > 70 04 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F60316D900, 16 bytes long.
Data: < À ö > 18 C0 17 0C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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