Task 38582935

Name JNK1_A10_A05_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND2254_0
Workunit 31547162
Created 13 Dec 2025, 15:13:54 UTC
Sent 13 Dec 2025, 15:14:00 UTC
Report deadline 18 Dec 2025, 15:14:00 UTC
Received 13 Dec 2025, 20:15:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 604231
Run time 4 hours 10 min 21 sec
CPU time 4 hours 10 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,584.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.79 MB
Peak swap size 13.18 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:22:48 (4844): wrapper (7.9.26016): starting
09:22:48 (4844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A05_0.pdb
QB_A10_A05_0.xml
QB_A10_A05_equil.pdb
QB_A10_A05.inpcrd
QB_A10_A05_input.yaml
QB_A10_A05_mdlambda.pdb
QB_A10_A05_min.pdb
QB_A10_A05_npt.pdb
QB_A10_A05_out_merged_nowater.pdb
QB_A10_A05.pdb
QB_A10_A05.prmtop
QB_A10_A05_sys.xml
QB_A10_A05_therm.pdb
run.bat
run.sh
09:22:50 (4844): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:22:50 (4844): 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 'M:\BOINC\slots\4\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 'M:\BOINC\slots\4\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
13:27:21 (4844): C:/Windows/system32/cmd.exe exited; CPU time 15021.453125
13:27:21 (4844): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 264089151 bytes.
Dumping objects ->
{3835538} normal block at 0x0000021C46D44760, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835527} normal block at 0x0000021C48AA6CC0, 32 bytes long.
 Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835516} normal block at 0x0000021C48AA6C60, 32 bytes long.
 Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835505} normal block at 0x0000021C48AA6F00, 32 bytes long.
 Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835494} normal block at 0x0000021C48AA71A0, 32 bytes long.
 Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C 
{3835463} normal block at 0x0000021C46D44680, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835450} normal block at 0x0000021C46D3D190, 8 bytes long.
 Data: <  ,G    > 00 00 2C 47 1C 02 00 00 
{3833967} normal block at 0x0000021C46D3D2D0, 8 bytes long.
 Data: <&#224;&#215;&#210;F    > E0 D7 D2 46 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000021C46D30960, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021C46D31F10, 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 0x0000021C46D454F0, 16 bytes long.
 Data: <8g&#212;F            > 38 67 D4 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021C46D45F40, 16 bytes long.
 Data: < g&#212;F            > 10 67 D4 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021C46D3F520, 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 0x0000021C46D454A0, 16 bytes long.
 Data: <&#232;f&#212;F            > E8 66 D4 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021C46D45C70, 16 bytes long.
 Data: <&#192;f&#212;F            > C0 66 D4 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021C46D45950, 16 bytes long.
 Data: < f&#212;F            > 98 66 D4 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021C46D45D10, 16 bytes long.
 Data: <pf&#212;F            > 70 66 D4 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021C46D44BC0, 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 0x0000021C46D45EF0, 16 bytes long.
 Data: <( &#211;F            > 28 08 D3 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021C46D400C0, 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 0x0000021C46D45900, 16 bytes long.
 Data: <  &#211;F            > 00 08 D3 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021C46D45C20, 16 bytes long.
 Data: <&#216; &#211;F            > D8 07 D3 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021C46D45EA0, 16 bytes long.
 Data: <&#176; &#211;F            > B0 07 D3 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021C46D45B80, 16 bytes long.
 Data: <  &#211;F            > 88 07 D3 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021C46D45AE0, 16 bytes long.
 Data: <` &#211;F            > 60 07 D3 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021C46D458B0, 16 bytes long.
 Data: <8 &#211;F            > 38 07 D3 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021C46D3FD60, 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 0x0000021C46D457C0, 16 bytes long.
 Data: <  &#211;F            > 10 07 D3 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021C46D30710, 320 bytes long.
 Data: <&#192;W&#212;F    `&#253;&#211;F    > C0 57 D4 46 1C 02 00 00 60 FD D3 46 1C 02 00 00 
{279} normal block at 0x0000021C46D45720, 16 bytes long.
 Data: <Pf&#212;F            > 50 66 D4 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021C46D45D60, 16 bytes long.
 Data: <(f&#212;F            > 28 66 D4 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021C46D3F5E0, 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 0x0000021C46D45680, 16 bytes long.
 Data: < f&#212;F            > 00 66 D4 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021C46D3F280, 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 0x0000021C46D45770, 16 bytes long.
 Data: <He&#212;F            > 48 65 D4 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021C46D45860, 16 bytes long.
 Data: < e&#212;F            > 20 65 D4 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021C46D46080, 16 bytes long.
 Data: <&#248;d&#212;F            > F8 64 D4 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021C46D46260, 16 bytes long.
 Data: <&#208;d&#212;F            > D0 64 D4 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021C46D463A0, 16 bytes long.
 Data: <&#168;d&#212;F            > A8 64 D4 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021C46D45B30, 16 bytes long.
 Data: < d&#212;F            > 80 64 D4 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021C46D45590, 16 bytes long.
 Data: <@H&#212;F            > 40 48 D4 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021C46D44840, 40 bytes long.
 Data: < U&#212;F     F&#212;F    > 90 55 D4 46 1C 02 00 00 80 46 D4 46 1C 02 00 00 
{265} normal block at 0x0000021C46D45FE0, 16 bytes long.
 Data: <`d&#212;F            > 60 64 D4 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021C46D45E50, 16 bytes long.
 Data: <8d&#212;F            > 38 64 D4 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021C46D3FA00, 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 0x0000021C46D459F0, 16 bytes long.
 Data: < d&#212;F            > 10 64 D4 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021C46D46410, 992 bytes long.
 Data: <&#240;Y&#212;F     &#250;&#211;F    > F0 59 D4 46 1C 02 00 00 00 FA D3 46 1C 02 00 00 
{97} normal block at 0x0000021C46D3FB20, 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 0x0000021C46D3DDC0, 16 bytes long.
 Data: < I&#212;F            > 20 49 D4 46 1C 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000021C46D44920, 40 bytes long.
 Data: <&#192;&#221;&#211;F     &#251;&#211;F    > C0 DD D3 46 1C 02 00 00 20 FB D3 46 1C 02 00 00 
{74} normal block at 0x0000021C46D3D7D0, 16 bytes long.
 Data: < &#234;e &#246;           > 80 EA 65 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021C46D3D000, 16 bytes long.
 Data: <@&#233;e &#246;           > 40 E9 65 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021C46D3D0A0, 16 bytes long.
 Data: <&#248;Wb &#246;           > F8 57 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021C46D3D640, 16 bytes long.
 Data: <&#216;Wb &#246;           > D8 57 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021C46D3D9B0, 16 bytes long.
 Data: <P b &#246;           > 50 04 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021C46D3D320, 16 bytes long.
 Data: <0 b &#246;           > 30 04 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021C46D3D960, 16 bytes long.
 Data: <&#224; b &#246;           > E0 02 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021C46D3DB40, 16 bytes long.
 Data: <  b &#246;           > 10 04 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021C46D3D0F0, 16 bytes long.
 Data: <p b &#246;           > 70 04 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021C46D3D280, 16 bytes long.
 Data: < &#192;` &#246;           > 18 C0 60 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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