Task 38583059

Name JNK1_A31_A38_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND9115_1
Workunit 31547211
Created 13 Dec 2025, 18:23:27 UTC
Sent 13 Dec 2025, 18:23:30 UTC
Report deadline 18 Dec 2025, 18:23:30 UTC
Received 14 Dec 2025, 3:32:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 4 hours 7 min 18 sec
CPU time 4 hours 7 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 668.39 MB
Peak swap size 12.94 GB
Peak disk usage 3.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:30:49 (15664): wrapper (7.9.26016): starting
15:30:49 (15664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A38_0.pdb
QB_A31_A38_0.xml
QB_A31_A38_equil.pdb
QB_A31_A38.inpcrd
QB_A31_A38_input.yaml
QB_A31_A38_mdlambda.pdb
QB_A31_A38_min.pdb
QB_A31_A38_npt.pdb
QB_A31_A38_out_merged_nowater.pdb
QB_A31_A38.pdb
QB_A31_A38.prmtop
QB_A31_A38_sys.xml
QB_A31_A38_therm.pdb
run.bat
run.sh
15:30:51 (15664): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:30:51 (15664): 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\21\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\21\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
19:34:51 (15664): C:/Windows/system32/cmd.exe exited; CPU time 14838.437500
19:34:51 (15664): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 209909739 bytes.
Dumping objects ->
{3835566} normal block at 0x0000018E509D4DA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000018E509D48D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000018E509D4CC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000018E509D4C50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000018E509D4FD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000018E5278EBB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000018E50AAE990, 235 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) : {3835477} normal block at 0x0000018E509CC980, 8 bytes long.
 Data: <  &#236;P&#142;   > 00 00 EC 50 8E 01 00 00 
{3834701} normal block at 0x0000018E509D2F00, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000018E509CD150, 8 bytes long.
 Data: < &#229;&#170;P&#142;   > 10 E5 AA 50 8E 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000018E509C1AD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018E509BBDC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000018E509D3780, 16 bytes long.
 Data: < G P&#142;           > 88 47 9D 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018E509D3B40, 16 bytes long.
 Data: <`G P&#142;           > 60 47 9D 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018E509CFDD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000018E509D3FA0, 16 bytes long.
 Data: <8G P&#142;           > 38 47 9D 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018E509D3730, 16 bytes long.
 Data: < G P&#142;           > 10 47 9D 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018E509D3AF0, 16 bytes long.
 Data: <&#232;F P&#142;           > E8 46 9D 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018E509D3550, 16 bytes long.
 Data: <&#192;F P&#142;           > C0 46 9D 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018E509D4A20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000018E509D3EB0, 16 bytes long.
 Data: <&#232;&#249;&#155;P&#142;           > E8 F9 9B 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018E509D00D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000018E509D3410, 16 bytes long.
 Data: <&#192;&#249;&#155;P&#142;           > C0 F9 9B 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018E509D3AA0, 16 bytes long.
 Data: < &#249;&#155;P&#142;           > 98 F9 9B 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018E509D32D0, 16 bytes long.
 Data: <p&#249;&#155;P&#142;           > 70 F9 9B 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018E509D3690, 16 bytes long.
 Data: <H&#249;&#155;P&#142;           > 48 F9 9B 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018E509D38C0, 16 bytes long.
 Data: < &#249;&#155;P&#142;           > 20 F9 9B 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018E509D3230, 16 bytes long.
 Data: <&#248;&#248;&#155;P&#142;           > F8 F8 9B 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018E509D0A90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000018E509D36E0, 16 bytes long.
 Data: <&#208;&#248;&#155;P&#142;           > D0 F8 9B 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018E509BF8D0, 320 bytes long.
 Data: <&#224;6 P&#142;      P&#142;   > E0 36 9D 50 8E 01 00 00 90 0A 9D 50 8E 01 00 00 
{272} normal block at 0x0000018E509D3A50, 16 bytes long.
 Data: <&#160;F P&#142;           > A0 46 9D 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018E509D3280, 16 bytes long.
 Data: <xF P&#142;           > 78 46 9D 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018E509D01F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000018E509D37D0, 16 bytes long.
 Data: <PF P&#142;           > 50 46 9D 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018E509CFD70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000018E509D3E10, 16 bytes long.
 Data: < E P&#142;           > 98 45 9D 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018E509D3A00, 16 bytes long.
 Data: <pE P&#142;           > 70 45 9D 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018E509D3870, 16 bytes long.
 Data: <HE P&#142;           > 48 45 9D 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018E509D3F50, 16 bytes long.
 Data: < E P&#142;           > 20 45 9D 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018E509D3320, 16 bytes long.
 Data: <&#248;D P&#142;           > F8 44 9D 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018E509D3BE0, 16 bytes long.
 Data: <&#208;D P&#142;           > D0 44 9D 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018E509D39B0, 16 bytes long.
 Data: <0M P&#142;           > 30 4D 9D 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018E509D4D30, 40 bytes long.
 Data: <&#176;9 P&#142;   &#176;&#235;xR&#142;   > B0 39 9D 50 8E 01 00 00 B0 EB 78 52 8E 01 00 00 
{258} normal block at 0x0000018E509D3910, 16 bytes long.
 Data: <&#176;D P&#142;           > B0 44 9D 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018E509D34B0, 16 bytes long.
 Data: < D P&#142;           > 88 44 9D 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018E509D0070, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000018E509D3500, 16 bytes long.
 Data: <`D P&#142;           > 60 44 9D 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000018E509D4460, 992 bytes long.
 Data: < 5 P&#142;   p  P&#142;   > 00 35 9D 50 8E 01 00 00 70 00 9D 50 8E 01 00 00 
{90} normal block at 0x0000018E509CFCB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000018E509CC7A0, 16 bytes long.
 Data: <p &#156;P&#142;           > 70 05 9C 50 8E 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000018E509C0570, 40 bytes long.
 Data: <&#160;&#199;&#156;P&#142;   &#176;&#252;&#156;P&#142;   > A0 C7 9C 50 8E 01 00 00 B0 FC 9C 50 8E 01 00 00 
{67} normal block at 0x0000018E509CCCA0, 16 bytes long.
 Data: < &#234;&#188; &#247;           > 80 EA BC 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018E509CC6B0, 16 bytes long.
 Data: <@&#233;&#188; &#247;           > 40 E9 BC 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018E509CC700, 16 bytes long.
 Data: <&#248;W&#185; &#247;           > F8 57 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018E509CCED0, 16 bytes long.
 Data: <&#216;W&#185; &#247;           > D8 57 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018E509CCC00, 16 bytes long.
 Data: <P &#185; &#247;           > 50 04 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018E509CD240, 16 bytes long.
 Data: <0 &#185; &#247;           > 30 04 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018E509CC660, 16 bytes long.
 Data: <&#224; &#185; &#247;           > E0 02 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018E509CCB60, 16 bytes long.
 Data: <  &#185; &#247;           > 10 04 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018E509CCB10, 16 bytes long.
 Data: <p &#185; &#247;           > 70 04 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018E509CD060, 16 bytes long.
 Data: < &#192;&#183; &#247;           > 18 C0 B7 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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