Task 38604649

Name p38_A22_A02_r0_3-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND4223_0
Workunit 31558745
Created 12 Apr 2026, 13:55:04 UTC
Sent 12 Apr 2026, 13:55:11 UTC
Report deadline 17 Apr 2026, 13:55:11 UTC
Received 13 Apr 2026, 1:29:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651881
Run time 11 hours 34 min 6 sec
CPU time 11 hours 34 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,909.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 666.34 MB
Peak swap size 6.72 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:58:08 (4876): wrapper (7.9.26016): starting
22:58:08 (4876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A02_0.pdb
QB_A22_A02_0.xml
QB_A22_A02.inpcrd
QB_A22_A02_input.yaml
QB_A22_A02.pdb
QB_A22_A02.prmtop
QB_A22_A02_sys.xml
run.bat
run.sh
22:58:10 (4876): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:58:10 (4876): 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
10:28:43 (4876): C:/Windows/system32/cmd.exe exited; CPU time 41698.796875
10:28:43 (4876): 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: 541503061 bytes.
Dumping objects ->
{3835288} normal block at 0x0000021F1449AAF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835277} normal block at 0x0000021F144748F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x0000021F14474880, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835255} normal block at 0x0000021F14474810, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x0000021F144747A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835213} normal block at 0x0000021F163CA300, 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) : {3835200} normal block at 0x0000021F1446D0D0, 8 bytes long.
 Data: <        > 00 00 8B 14 1F 02 00 00 
{3834057} normal block at 0x0000021F1446D6C0, 8 bytes long.
 Data: <`&#214;E     > 60 D6 45 14 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000021F14460AD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021F14461860, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000021F14475E30, 16 bytes long.
 Data: <(fG             > 28 66 47 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021F14475DE0, 16 bytes long.
 Data: < fG             > 00 66 47 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021F14471330, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000021F144759D0, 16 bytes long.
 Data: <&#216;eG             > D8 65 47 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021F14475A70, 16 bytes long.
 Data: <&#176;eG             > B0 65 47 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021F14475520, 16 bytes long.
 Data: < eG             > 88 65 47 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021F14476100, 16 bytes long.
 Data: <`eG             > 60 65 47 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021F14474730, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000021F14475B60, 16 bytes long.
 Data: < &#179;E             > F8 B3 45 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021F14470FD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000021F14475930, 16 bytes long.
 Data: <&#208;&#179;E             > D0 B3 45 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021F14475890, 16 bytes long.
 Data: <&#168;&#179;E             > A8 B3 45 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021F14475610, 16 bytes long.
 Data: < &#179;E             > 80 B3 45 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021F144760B0, 16 bytes long.
 Data: <X&#179;E             > 58 B3 45 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021F14475CA0, 16 bytes long.
 Data: <0&#179;E             > 30 B3 45 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021F144758E0, 16 bytes long.
 Data: < &#179;E             > 08 B3 45 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021F14471510, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000021F14475F70, 16 bytes long.
 Data: < &#178;E             > E0 B2 45 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021F1445B2E0, 320 bytes long.
 Data: <p_G       G     > 70 5F 47 14 1F 02 00 00 10 15 47 14 1F 02 00 00 
{276} normal block at 0x0000021F14475AC0, 16 bytes long.
 Data: <@eG             > 40 65 47 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021F14475840, 16 bytes long.
 Data: < eG             > 18 65 47 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021F14470AF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000021F144757A0, 16 bytes long.
 Data: < dG             > F0 64 47 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021F14471570, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000021F14475480, 16 bytes long.
 Data: <8dG             > 38 64 47 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021F14475340, 16 bytes long.
 Data: < dG             > 10 64 47 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021F14475700, 16 bytes long.
 Data: < cG             > E8 63 47 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021F14476290, 16 bytes long.
 Data: <&#192;cG             > C0 63 47 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021F14475C50, 16 bytes long.
 Data: < cG             > 98 63 47 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021F144754D0, 16 bytes long.
 Data: <pcG             > 70 63 47 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021F14475A20, 16 bytes long.
 Data: <&#208;IG             > D0 49 47 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021F144749D0, 40 bytes long.
 Data: < ZG      &#163;<     > 20 5A 47 14 1F 02 00 00 00 A3 3C 16 1F 02 00 00 
{262} normal block at 0x0000021F14475E80, 16 bytes long.
 Data: <PcG             > 50 63 47 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021F14475BB0, 16 bytes long.
 Data: <(cG             > 28 63 47 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021F144712D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000021F144757F0, 16 bytes long.
 Data: < cG             > 00 63 47 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021F14476300, 992 bytes long.
 Data: < WG     &#208; G     > F0 57 47 14 1F 02 00 00 D0 12 47 14 1F 02 00 00 
{94} normal block at 0x0000021F144709D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000021F1446D9E0, 16 bytes long.
 Data: <  G             > 10 06 47 14 1F 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000021F14470610, 40 bytes long.
 Data: < &#217;F     &#208;	G     > E0 D9 46 14 1F 02 00 00 D0 09 47 14 1F 02 00 00 
{69} normal block at 0x0000021F1446D800, 16 bytes long.
 Data: <                > 80 EA 1A 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021F1446D990, 16 bytes long.
 Data: <@               > 40 E9 1A 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021F1446DB70, 16 bytes long.
 Data: < W              > F8 57 17 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021F1446D940, 16 bytes long.
 Data: <&#216;W              > D8 57 17 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021F1446DC10, 16 bytes long.
 Data: <P               > 50 04 17 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021F1446DC60, 16 bytes long.
 Data: <0               > 30 04 17 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021F1446D5D0, 16 bytes long.
 Data: <                > E0 02 17 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021F1446D350, 16 bytes long.
 Data: <                > 10 04 17 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021F1446DE40, 16 bytes long.
 Data: <p               > 70 04 17 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021F1446D580, 16 bytes long.
 Data: < &#192;              > 18 C0 15 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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