Task 38613687

Name	p38_A08_A06_r0_2-QUICO_ATM_OpenFF_p38-3-6-RND7526_0
Workunit	31566130
Created	17 Apr 2026, 0:08:24 UTC
Sent	17 Apr 2026, 0:08:32 UTC
Report deadline	22 Apr 2026, 0:08:32 UTC
Received	17 Apr 2026, 5:45:57 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	645105
Run time	3 hours 8 min 39 sec
CPU time	3 hours 8 min 39 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	44,616.49 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	774.94 MB
Peak swap size	8.56 GB
Peak disk usage	3.08 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:39:41 (21440): wrapper (7.9.26016): starting
11:39:41 (21440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
11:39:42 (21440): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:39:42 (21440): 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
14:44:16 (21440): C:/Windows/system32/cmd.exe exited; CPU time 11319.984375
14:44:16 (21440): 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: 212564229 bytes.
Dumping objects ->
{3835599} normal block at 0x000001E69D4B8B00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835588} normal block at 0x000001E69B455010, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x000001E69B454FA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835566} normal block at 0x000001E69B454BB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000001E69B4549F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835524} normal block at 0x000001E69D463800, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000001E69D47E370, 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) : {3835510} normal block at 0x000001E69B44D4F0, 8 bytes long.
 Data: <  <     > 00 00 3C 9B E6 01 00 00 
{3834778} normal block at 0x000001E69D47E8F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834065} normal block at 0x000001E69B44DCC0, 8 bytes long.
 Data: < wK     > 90 77 4B 9D E6 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001E69B4424E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001E69B43EBA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001E69B455C40, 16 bytes long.
 Data: < hE             > E8 68 45 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E69B456230, 16 bytes long.
 Data: <&#192;hE             > C0 68 45 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E69B44F3F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001E69B456320, 16 bytes long.
 Data: < hE             > 98 68 45 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E69B456190, 16 bytes long.
 Data: <phE             > 70 68 45 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E69B455790, 16 bytes long.
 Data: <HhE             > 48 68 45 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E69B456140, 16 bytes long.
 Data: < hE             > 20 68 45 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E69B454A60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001E69B455C90, 16 bytes long.
 Data: <  D             > 98 03 44 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E69B44FC30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001E69B4556A0, 16 bytes long.
 Data: <p D             > 70 03 44 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E69B455BF0, 16 bytes long.
 Data: <H D             > 48 03 44 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E69B4558D0, 16 bytes long.
 Data: <  D             > 20 03 44 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E69B455740, 16 bytes long.
 Data: <  D             > F8 02 44 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E69B4560F0, 16 bytes long.
 Data: <&#208; D             > D0 02 44 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E69B456050, 16 bytes long.
 Data: <&#168; D             > A8 02 44 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E69B44FA50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001E69B456000, 16 bytes long.
 Data: <  D             > 80 02 44 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E69B440280, 320 bytes long.
 Data: < `E     P D     > 00 60 45 9B E6 01 00 00 50 FA 44 9B E6 01 00 00 
{278} normal block at 0x000001E69B4556F0, 16 bytes long.
 Data: < hE             > 00 68 45 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E69B4561E0, 16 bytes long.
 Data: <&#216;gE             > D8 67 45 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E69B450230, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001E69B455AB0, 16 bytes long.
 Data: <&#176;gE             > B0 67 45 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E69B44FE10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001E69B455F10, 16 bytes long.
 Data: < fE             > F8 66 45 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E69B455E20, 16 bytes long.
 Data: <&#208;fE             > D0 66 45 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E69B455650, 16 bytes long.
 Data: <&#168;fE             > A8 66 45 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E69B4564B0, 16 bytes long.
 Data: < fE             > 80 66 45 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E69B455880, 16 bytes long.
 Data: <XfE             > 58 66 45 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E69B455B50, 16 bytes long.
 Data: <0fE             > 30 66 45 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E69B455970, 16 bytes long.
 Data: < ME             > 00 4D 45 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E69B454D00, 40 bytes long.
 Data: <pYE      8F     > 70 59 45 9B E6 01 00 00 00 38 46 9D E6 01 00 00 
{264} normal block at 0x000001E69B455A60, 16 bytes long.
 Data: < fE             > 10 66 45 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E69B455BA0, 16 bytes long.
 Data: < eE             > E8 65 45 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E69B44F750, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001E69B455DD0, 16 bytes long.
 Data: <&#192;eE             > C0 65 45 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E69B4565C0, 992 bytes long.
 Data: <&#208;]E     P D     > D0 5D 45 9B E6 01 00 00 50 F7 44 9B E6 01 00 00 
{96} normal block at 0x000001E69B44FED0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001E69B44D4A0, 16 bytes long.
 Data: <&#176;&#213;C             > B0 D5 43 9B E6 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001E69B43D5B0, 40 bytes long.
 Data: < &#212;D     &#208; D     > A0 D4 44 9B E6 01 00 00 D0 FE 44 9B E6 01 00 00 
{71} normal block at 0x000001E69B44DA40, 16 bytes long.
 Data: <  &#192;\            > 80 EA C0 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E69B44D9A0, 16 bytes long.
 Data: <@ &#192;\            > 40 E9 C0 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E69B44DC20, 16 bytes long.
 Data: < W&#189;\            > F8 57 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E69B44DDB0, 16 bytes long.
 Data: <&#216;W&#189;\            > D8 57 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E69B44D630, 16 bytes long.
 Data: <P &#189;\            > 50 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E69B44D590, 16 bytes long.
 Data: <0 &#189;\            > 30 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E69B44D950, 16 bytes long.
 Data: <  &#189;\            > E0 02 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E69B44D900, 16 bytes long.
 Data: <  &#189;\            > 10 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E69B44DBD0, 16 bytes long.
 Data: <p &#189;\            > 70 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E69B44D860, 16 bytes long.
 Data: < &#192;&#187;\            > 18 C0 BB 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>