Task 38599101

Name p38_A23_A28_r0_5-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND1230_1
Workunit 31554073
Created 8 Apr 2026, 15:00:29 UTC
Sent 8 Apr 2026, 15:00:38 UTC
Report deadline 13 Apr 2026, 15:00:38 UTC
Received 8 Apr 2026, 19:19:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629599
Run time 3 hours 46 min 25 sec
CPU time 3 hours 25 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,507.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 699.21 MB
Peak swap size 5.40 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:32:38 (188156): wrapper (7.9.26016): starting
17:32:38 (188156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
17:32:40 (188156): Library/usr/bin/tar.exe exited; CPU time 0.046875
17:32:40 (188156): 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
21:18:38 (188156): C:/Windows/system32/cmd.exe exited; CPU time 12310.218750
21:18:38 (188156): 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: 249036319 bytes.
Dumping objects ->
{3835577} normal block at 0x0000027A786104B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835566} normal block at 0x0000027A786102F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000027A78610280, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835544} normal block at 0x0000027A78610440, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x0000027A78610210, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835502} normal block at 0x0000027A7A256EF0, 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) : {3835489} normal block at 0x0000027A7860DD30, 8 bytes long.
 Data: <  &#168;xz   > 00 00 A8 78 7A 02 00 00 
{3833949} normal block at 0x0000027A7860DCE0, 8 bytes long.
 Data: <&#176;8.zz   > B0 38 2E 7A 7A 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000027A78601E50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027A785FF220, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000027A78615EC0, 16 bytes long.
 Data: <Xgaxz           > 58 67 61 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027A786155B0, 16 bytes long.
 Data: <0gaxz           > 30 67 61 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027A78611800, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000027A786160F0, 16 bytes long.
 Data: < gaxz           > 08 67 61 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027A78616320, 16 bytes long.
 Data: <&#224;faxz           > E0 66 61 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027A78615D30, 16 bytes long.
 Data: <&#184;faxz           > B8 66 61 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027A78615560, 16 bytes long.
 Data: < faxz           > 90 66 61 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027A78610670, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000027A78615790, 16 bytes long.
 Data: <( `xz           > 28 01 60 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027A78611320, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000027A78615F10, 16 bytes long.
 Data: <  `xz           > 00 01 60 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027A786157E0, 16 bytes long.
 Data: <&#216; `xz           > D8 00 60 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027A786163C0, 16 bytes long.
 Data: <&#176; `xz           > B0 00 60 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027A78616050, 16 bytes long.
 Data: <  `xz           > 88 00 60 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027A78615740, 16 bytes long.
 Data: <` `xz           > 60 00 60 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027A78615510, 16 bytes long.
 Data: <8 `xz           > 38 00 60 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027A786111A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000027A78615E70, 16 bytes long.
 Data: <  `xz           > 10 00 60 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027A78600010, 320 bytes long.
 Data: <p^axz   &#160; axz   > 70 5E 61 78 7A 02 00 00 A0 11 61 78 7A 02 00 00 
{270} normal block at 0x0000027A78615DD0, 16 bytes long.
 Data: <pfaxz           > 70 66 61 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027A786162D0, 16 bytes long.
 Data: <Hfaxz           > 48 66 61 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027A78611560, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000027A78616000, 16 bytes long.
 Data: < faxz           > 20 66 61 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027A786114A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000027A78615BF0, 16 bytes long.
 Data: <heaxz           > 68 65 61 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027A78615BA0, 16 bytes long.
 Data: <@eaxz           > 40 65 61 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027A78615470, 16 bytes long.
 Data: < eaxz           > 18 65 61 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027A786158D0, 16 bytes long.
 Data: <&#240;daxz           > F0 64 61 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027A78615FB0, 16 bytes long.
 Data: <&#200;daxz           > C8 64 61 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027A78616230, 16 bytes long.
 Data: <&#160;daxz           > A0 64 61 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027A78615D80, 16 bytes long.
 Data: <  axz           > 00 06 61 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027A78610600, 40 bytes long.
 Data: < ]axz   &#240;n%zz   > 80 5D 61 78 7A 02 00 00 F0 6E 25 7A 7A 02 00 00 
{256} normal block at 0x0000027A78615C90, 16 bytes long.
 Data: < daxz           > 80 64 61 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000027A786156A0, 16 bytes long.
 Data: <Xdaxz           > 58 64 61 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000027A78610CC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000027A78615C40, 16 bytes long.
 Data: <0daxz           > 30 64 61 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000027A78616430, 992 bytes long.
 Data: <@\axz   &#192; axz   > 40 5C 61 78 7A 02 00 00 C0 0C 61 78 7A 02 00 00 
{88} normal block at 0x0000027A78611920, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000027A7860D790, 16 bytes long.
 Data: <0&#253;_xz           > 30 FD 5F 78 7A 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000027A785FFD30, 40 bytes long.
 Data: < &#215;`xz     axz   > 90 D7 60 78 7A 02 00 00 20 19 61 78 7A 02 00 00 
{65} normal block at 0x0000027A7860D060, 16 bytes long.
 Data: < &#234;&#130;&#209;&#247;           > 80 EA 82 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027A7860DC90, 16 bytes long.
 Data: <@&#233;&#130;&#209;&#247;           > 40 E9 82 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027A7860D510, 16 bytes long.
 Data: <&#248;W &#209;&#247;           > F8 57 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027A7860DBF0, 16 bytes long.
 Data: <&#216;W &#209;&#247;           > D8 57 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027A7860DBA0, 16 bytes long.
 Data: <P  &#209;&#247;           > 50 04 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027A7860D100, 16 bytes long.
 Data: <0  &#209;&#247;           > 30 04 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027A7860DC40, 16 bytes long.
 Data: <&#224;  &#209;&#247;           > E0 02 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027A7860D4C0, 16 bytes long.
 Data: <   &#209;&#247;           > 10 04 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000027A7860D240, 16 bytes long.
 Data: <p  &#209;&#247;           > 70 04 7F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000027A7860DB50, 16 bytes long.
 Data: < &#192;}&#209;&#247;           > 18 C0 7D D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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