Task 38601326

Name p38_A04_A03_r0_2-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND2651_2
Workunit 31555208
Created 9 Apr 2026, 12:39:22 UTC
Sent 9 Apr 2026, 12:39:27 UTC
Report deadline 14 Apr 2026, 12:39:27 UTC
Received 10 Apr 2026, 9:03:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603738
Run time 4 hours 54 min 10 sec
CPU time 4 hours 54 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,472.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 698.90 MB
Peak swap size 9.74 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:00:52 (11536): wrapper (7.9.26016): starting
06:00:52 (11536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A03_0.pdb
QB_A04_A03_0.xml
QB_A04_A03.inpcrd
QB_A04_A03_input.yaml
QB_A04_A03.pdb
QB_A04_A03.prmtop
QB_A04_A03_sys.xml
run.bat
run.sh
06:00:53 (11536): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:00:53 (11536): 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
10:47:57 (11536): C:/Windows/system32/cmd.exe exited; CPU time 17650.968750
10:47:57 (11536): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 269184897 bytes.
Dumping objects ->
{3835387} normal block at 0x0000010C47D3B5E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835376} normal block at 0x0000010C47D3BEA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835365} normal block at 0x0000010C47D3B960, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835354} normal block at 0x0000010C47D3B6C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835343} normal block at 0x0000010C47D3B8F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835312} normal block at 0x0000010C47D74AD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835299} normal block at 0x0000010C4603E7A0, 8 bytes long.
 Data: <   F    > 00 00 01 46 0C 01 00 00 
{3833963} normal block at 0x0000010C4603E110, 8 bytes long.
 Data: < &#234; F    > 90 EA 11 46 0C 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000010C460310E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000010C46031E70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000010C460475D0, 16 bytes long.
 Data: <&#184;&#131; F            > B8 83 04 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000010C46047300, 16 bytes long.
 Data: < &#131; F            > 90 83 04 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000010C46040170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000010C46047FD0, 16 bytes long.
 Data: <h&#131; F            > 68 83 04 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000010C46047260, 16 bytes long.
 Data: <@&#131; F            > 40 83 04 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000010C46047620, 16 bytes long.
 Data: < &#131; F            > 18 83 04 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000010C46047210, 16 bytes long.
 Data: <&#240;&#130; F            > F0 82 04 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000010C460446A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000010C46047800, 16 bytes long.
 Data: <H&#248; F            > 48 F8 02 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000010C460401D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000010C46047490, 16 bytes long.
 Data: < &#248; F            > 20 F8 02 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000010C460477B0, 16 bytes long.
 Data: <&#248;&#247; F            > F8 F7 02 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000010C46047710, 16 bytes long.
 Data: <&#208;&#247; F            > D0 F7 02 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000010C46048020, 16 bytes long.
 Data: <&#168;&#247; F            > A8 F7 02 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000010C46047990, 16 bytes long.
 Data: < &#247; F            > 80 F7 02 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000010C46047DA0, 16 bytes long.
 Data: <X&#247; F            > 58 F7 02 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000010C4603FD50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000010C460478F0, 16 bytes long.
 Data: <0&#247; F            > 30 F7 02 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000010C4602F730, 320 bytes long.
 Data: <&#240;x F    P&#253; F    > F0 78 04 46 0C 01 00 00 50 FD 03 46 0C 01 00 00 
{277} normal block at 0x0000010C46047EE0, 16 bytes long.
 Data: <&#208;&#130; F            > D0 82 04 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000010C460478A0, 16 bytes long.
 Data: <&#168;&#130; F            > A8 82 04 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000010C46040B30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000010C46047F80, 16 bytes long.
 Data: < &#130; F            > 80 82 04 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000010C46040950, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000010C460471C0, 16 bytes long.
 Data: <&#200;  F            > C8 81 04 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000010C46047760, 16 bytes long.
 Data: <&#160;  F            > A0 81 04 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000010C46047A80, 16 bytes long.
 Data: <x  F            > 78 81 04 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000010C46047D50, 16 bytes long.
 Data: <P  F            > 50 81 04 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000010C460472B0, 16 bytes long.
 Data: <(  F            > 28 81 04 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000010C46047440, 16 bytes long.
 Data: <   F            > 00 81 04 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000010C46047C60, 16 bytes long.
 Data: < K F            > 00 4B 04 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000010C46044B00, 40 bytes long.
 Data: <`| F    &#208;J&#215;G    > 60 7C 04 46 0C 01 00 00 D0 4A D7 47 0C 01 00 00 
{263} normal block at 0x0000010C46047530, 16 bytes long.
 Data: <&#224;  F            > E0 80 04 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000010C460473A0, 16 bytes long.
 Data: <&#184;  F            > B8 80 04 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000010C4603FCF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000010C46047C10, 16 bytes long.
 Data: <   F            > 90 80 04 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000010C46048090, 992 bytes long.
 Data: < | F    &#240;&#252; F    > 10 7C 04 46 0C 01 00 00 F0 FC 03 46 0C 01 00 00 
{95} normal block at 0x0000010C46040590, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000010C4603D940, 16 bytes long.
 Data: <0F F            > 30 46 04 46 0C 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000010C46044630, 40 bytes long.
 Data: <@&#217; F       F    > 40 D9 03 46 0C 01 00 00 90 05 04 46 0C 01 00 00 
{72} normal block at 0x0000010C4603E1B0, 16 bytes long.
 Data: < &#234; 9&#246;           > 80 EA 15 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000010C4603DD00, 16 bytes long.
 Data: <@&#233; 9&#246;           > 40 E9 15 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000010C4603DA30, 16 bytes long.
 Data: <&#248;W 9&#246;           > F8 57 12 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000010C4603E840, 16 bytes long.
 Data: <&#216;W 9&#246;           > D8 57 12 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000010C4603DF80, 16 bytes long.
 Data: <P  9&#246;           > 50 04 12 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000010C4603E2F0, 16 bytes long.
 Data: <0  9&#246;           > 30 04 12 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000010C4603E160, 16 bytes long.
 Data: <&#224;  9&#246;           > E0 02 12 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000010C4603E2A0, 16 bytes long.
 Data: <   9&#246;           > 10 04 12 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000010C4603E250, 16 bytes long.
 Data: <p  9&#246;           > 70 04 12 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000010C4603E890, 16 bytes long.
 Data: < &#192; 9&#246;           > 18 C0 10 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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