Task 38584435

Name JNK1_A14_A09_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND7698_0
Workunit 31547997
Created 17 Dec 2025, 16:33:03 UTC
Sent 17 Dec 2025, 16:33:07 UTC
Report deadline 22 Dec 2025, 16:33:07 UTC
Received 19 Dec 2025, 4:58:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 614877
Run time 5 hours 15 min 29 sec
CPU time 5 hours 8 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,722.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.29 MB
Peak swap size 3.83 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:42:26 (21652): wrapper (7.9.26016): starting
00:42:26 (21652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09_equil.pdb
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09_mdlambda.pdb
QB_A14_A09_min.pdb
QB_A14_A09_npt.pdb
QB_A14_A09_out_merged_nowater.pdb
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
QB_A14_A09_therm.pdb
run.bat
run.sh
00:42:30 (21652): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:42:30 (21652): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
05:56:36 (21652): C:/Windows/system32/cmd.exe exited; CPU time 18524.390625
05:56:36 (21652): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 295155027 bytes.
Dumping objects ->
{3835347} normal block at 0x00000214084D8190, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x00000214068E4A90, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x00000214068E4940, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x00000214068E4B00, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x00000214068E4A20, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x00000214084E8450, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x00000214084FC310, 100 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) : {3835258} normal block at 0x00000214068DD4C0, 8 bytes long.
 Data: <  &#209;     > 00 00 D1 06 14 02 00 00 
{3834596} normal block at 0x00000214084FC3B0, 100 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 0x00000214068DD150, 8 bytes long.
 Data: <&#208;&#213;&#140;     > D0 D5 8C 06 14 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000214068D13C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000214068D2170, 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 0x00000214068E5510, 16 bytes long.
 Data: <Xg&#142;             > 58 67 8E 06 14 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000214068E56F0, 16 bytes long.
 Data: <0g&#142;             > 30 67 8E 06 14 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000214068E0940, 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 0x00000214068E5470, 16 bytes long.
 Data: < g&#142;             > 08 67 8E 06 14 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000214068E6140, 16 bytes long.
 Data: <&#224;f&#142;             > E0 66 8E 06 14 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000214068E5D30, 16 bytes long.
 Data: <&#184;f&#142;             > B8 66 8E 06 14 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000214068E56A0, 16 bytes long.
 Data: < f&#142;             > 90 66 8E 06 14 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000214068E4CC0, 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 0x00000214068E6050, 16 bytes long.
 Data: <                > 08 06 8D 06 14 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000214068E0CA0, 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 0x00000214068E5880, 16 bytes long.
 Data: <&#224;               > E0 05 8D 06 14 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000214068E5650, 16 bytes long.
 Data: <&#184;               > B8 05 8D 06 14 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000214068E54C0, 16 bytes long.
 Data: <                > 90 05 8D 06 14 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000214068E60F0, 16 bytes long.
 Data: <h               > 68 05 8D 06 14 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000214068E5DD0, 16 bytes long.
 Data: <@               > 40 05 8D 06 14 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000214068E5A60, 16 bytes long.
 Data: <                > 18 05 8D 06 14 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000214068E17E0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{277} normal block at 0x00000214068E57E0, 16 bytes long.
 Data: <&#240;               > F0 04 8D 06 14 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000214068D04F0, 320 bytes long.
 Data: <&#224;W&#142;     &#224; &#142;     > E0 57 8E 06 14 02 00 00 E0 17 8E 06 14 02 00 00 
{275} normal block at 0x00000214068E5D80, 16 bytes long.
 Data: <pf&#142;             > 70 66 8E 06 14 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000214068E5F60, 16 bytes long.
 Data: <Hf&#142;             > 48 66 8E 06 14 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000214068E0BE0, 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 0x00000214068E5790, 16 bytes long.
 Data: < f&#142;             > 20 66 8E 06 14 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000214068E13C0, 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 0x00000214068E5C40, 16 bytes long.
 Data: <he&#142;             > 68 65 8E 06 14 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000214068E6280, 16 bytes long.
 Data: <@e&#142;             > 40 65 8E 06 14 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000214068E5CE0, 16 bytes long.
 Data: < e&#142;             > 18 65 8E 06 14 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000214068E5F10, 16 bytes long.
 Data: <&#240;d&#142;             > F0 64 8E 06 14 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000214068E5A10, 16 bytes long.
 Data: <&#200;d&#142;             > C8 64 8E 06 14 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000214068E5920, 16 bytes long.
 Data: <&#160;d&#142;             > A0 64 8E 06 14 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000214068E59C0, 16 bytes long.
 Data: <PL&#142;             > 50 4C 8E 06 14 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000214068E4C50, 40 bytes long.
 Data: <&#192;Y&#142;     P&#132;N     > C0 59 8E 06 14 02 00 00 50 84 4E 08 14 02 00 00 
{261} normal block at 0x00000214068E5EC0, 16 bytes long.
 Data: < d&#142;             > 80 64 8E 06 14 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000214068E6230, 16 bytes long.
 Data: <Xd&#142;             > 58 64 8E 06 14 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000214068E0A00, 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 0x00000214068E5C90, 16 bytes long.
 Data: <0d&#142;             > 30 64 8E 06 14 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000214068E6430, 992 bytes long.
 Data: < \&#142;       &#142;     > 90 5C 8E 06 14 02 00 00 00 0A 8E 06 14 02 00 00 
{93} normal block at 0x00000214068E0E20, 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 0x00000214068DDB00, 16 bytes long.
 Data: <&#160;&#236;&#140;             > A0 EC 8C 06 14 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000214068CECA0, 40 bytes long.
 Data: < &#219;        &#142;     > 00 DB 8D 06 14 02 00 00 20 0E 8E 06 14 02 00 00 
{70} normal block at 0x00000214068DDAB0, 16 bytes long.
 Data: < &#234; &#131;&#246;           > 80 EA 0A 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000214068DD240, 16 bytes long.
 Data: <@&#233; &#131;&#246;           > 40 E9 0A 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000214068DD100, 16 bytes long.
 Data: <&#248;W &#131;&#246;           > F8 57 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000214068DDB50, 16 bytes long.
 Data: <&#216;W &#131;&#246;           > D8 57 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000214068DDA10, 16 bytes long.
 Data: <P  &#131;&#246;           > 50 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000214068DD0B0, 16 bytes long.
 Data: <0  &#131;&#246;           > 30 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000214068DD560, 16 bytes long.
 Data: <&#224;  &#131;&#246;           > E0 02 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000214068DD060, 16 bytes long.
 Data: <   &#131;&#246;           > 10 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000214068DD970, 16 bytes long.
 Data: <p  &#131;&#246;           > 70 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000214068DD9C0, 16 bytes long.
 Data: < &#192; &#131;&#246;           > 18 C0 05 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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