Task 38597508

Name p38_A29_A01_r0_2-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND5988_0
Workunit 31553400
Created 8 Apr 2026, 7:52:27 UTC
Sent 8 Apr 2026, 8:16:06 UTC
Report deadline 13 Apr 2026, 8:16:06 UTC
Received 8 Apr 2026, 10:56:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 2 hours 39 min 10 sec
CPU time 2 hours 39 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.16 MB
Peak swap size 13.36 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
10:19:30 (19960): wrapper (7.9.26016): starting
10:19:30 (19960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
10:19:31 (19960): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:19:31 (19960): 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
12:56:17 (19960): C:/Windows/system32/cmd.exe exited; CPU time 9550.906250
12:56:17 (19960): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 143318321 bytes.
Dumping objects ->
{3835629} normal block at 0x000001D0F3776520, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x000001D0F37762F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x000001D0F3776750, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x000001D0F37766E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000001D0F37764B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x000001D0F554B0B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000001D0F555E3F0, 102 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) : {3835540} normal block at 0x000001D0F376D3B0, 8 bytes long.
 Data: <  &#205;&#243;&#208;   > 00 00 CD F3 D0 01 00 00 
{3834716} normal block at 0x000001D0F555E290, 102 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 0x000001D0F376D180, 8 bytes long.
 Data: <&#224;&#234;&#132;&#243;&#208;   > E0 EA 84 F3 D0 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D0F3760D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D0F3761AA0, 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 0x000001D0F3774A90, 16 bytes long.
 Data: <&#232;_w&#243;&#208;           > E8 5F 77 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D0F37750D0, 16 bytes long.
 Data: <&#192;_w&#243;&#208;           > C0 5F 77 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D0F37710A0, 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 0x000001D0F3775080, 16 bytes long.
 Data: < _w&#243;&#208;           > 98 5F 77 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D0F3775300, 16 bytes long.
 Data: <p_w&#243;&#208;           > 70 5F 77 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D0F3774F90, 16 bytes long.
 Data: <H_w&#243;&#208;           > 48 5F 77 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D0F37756C0, 16 bytes long.
 Data: < _w&#243;&#208;           > 20 5F 77 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D0F3776360, 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 0x000001D0F3774AE0, 16 bytes long.
 Data: < &#251;u&#243;&#208;           > 88 FB 75 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D0F3770CE0, 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 0x000001D0F37749A0, 16 bytes long.
 Data: <`&#251;u&#243;&#208;           > 60 FB 75 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D0F3774EF0, 16 bytes long.
 Data: <8&#251;u&#243;&#208;           > 38 FB 75 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D0F3774950, 16 bytes long.
 Data: < &#251;u&#243;&#208;           > 10 FB 75 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D0F3775440, 16 bytes long.
 Data: <&#232;&#250;u&#243;&#208;           > E8 FA 75 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D0F3775030, 16 bytes long.
 Data: <&#192;&#250;u&#243;&#208;           > C0 FA 75 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D0F3774A40, 16 bytes long.
 Data: < &#250;u&#243;&#208;           > 98 FA 75 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D0F3770F20, 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 0x000001D0F3775350, 16 bytes long.
 Data: <p&#250;u&#243;&#208;           > 70 FA 75 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D0F375FA70, 320 bytes long.
 Data: <PSw&#243;&#208;     w&#243;&#208;   > 50 53 77 F3 D0 01 00 00 20 0F 77 F3 D0 01 00 00 
{273} normal block at 0x000001D0F3774EA0, 16 bytes long.
 Data: < _w&#243;&#208;           > 00 5F 77 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D0F3774D60, 16 bytes long.
 Data: <&#216;^w&#243;&#208;           > D8 5E 77 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D0F3770B60, 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 0x000001D0F3774900, 16 bytes long.
 Data: <&#176;^w&#243;&#208;           > B0 5E 77 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D0F3770740, 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 0x000001D0F3774B80, 16 bytes long.
 Data: <&#248;]w&#243;&#208;           > F8 5D 77 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D0F3775800, 16 bytes long.
 Data: <&#208;]w&#243;&#208;           > D0 5D 77 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D0F3775850, 16 bytes long.
 Data: <&#168;]w&#243;&#208;           > A8 5D 77 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D0F37757B0, 16 bytes long.
 Data: < ]w&#243;&#208;           > 80 5D 77 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D0F3774FE0, 16 bytes long.
 Data: <X]w&#243;&#208;           > 58 5D 77 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D0F3775710, 16 bytes long.
 Data: <0]w&#243;&#208;           > 30 5D 77 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D0F3775260, 16 bytes long.
 Data: < &#200;u&#243;&#208;           > 20 C8 75 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D0F375C820, 40 bytes long.
 Data: <`Rw&#243;&#208;   &#176;&#176;T&#245;&#208;   > 60 52 77 F3 D0 01 00 00 B0 B0 54 F5 D0 01 00 00 
{259} normal block at 0x000001D0F3774E50, 16 bytes long.
 Data: < ]w&#243;&#208;           > 10 5D 77 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D0F3774DB0, 16 bytes long.
 Data: <&#232;\w&#243;&#208;           > E8 5C 77 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D0F3770E00, 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 0x000001D0F3775490, 16 bytes long.
 Data: <&#192;\w&#243;&#208;           > C0 5C 77 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D0F3775CC0, 992 bytes long.
 Data: < Tw&#243;&#208;     w&#243;&#208;   > 90 54 77 F3 D0 01 00 00 00 0E 77 F3 D0 01 00 00 
{91} normal block at 0x000001D0F37713A0, 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 0x000001D0F376D5E0, 16 bytes long.
 Data: <p&#221;u&#243;&#208;           > 70 DD 75 F3 D0 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001D0F375DD70, 40 bytes long.
 Data: <&#224;&#213;v&#243;&#208;   &#160; w&#243;&#208;   > E0 D5 76 F3 D0 01 00 00 A0 13 77 F3 D0 01 00 00 
{68} normal block at 0x000001D0F376DBD0, 16 bytes long.
 Data: < &#234; K&#246;           > 80 EA 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D0F376DE00, 16 bytes long.
 Data: <@&#233; K&#246;           > 40 E9 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D0F376D310, 16 bytes long.
 Data: <&#248;W K&#246;           > F8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D0F376D540, 16 bytes long.
 Data: <&#216;W K&#246;           > D8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D0F376DAE0, 16 bytes long.
 Data: <P  K&#246;           > 50 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D0F376D860, 16 bytes long.
 Data: <0  K&#246;           > 30 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D0F376D9F0, 16 bytes long.
 Data: <&#224;  K&#246;           > E0 02 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D0F376DD10, 16 bytes long.
 Data: <   K&#246;           > 10 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D0F376D4A0, 16 bytes long.
 Data: <p  K&#246;           > 70 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D0F376DA90, 16 bytes long.
 Data: < &#192; K&#246;           > 18 C0 1B 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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