Task 38625247

Name p38_2_A04_A08_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND1304_2
Workunit 31575455
Created 23 Apr 2026, 12:37:42 UTC
Sent 23 Apr 2026, 12:37:49 UTC
Report deadline 28 Apr 2026, 12:37:49 UTC
Received 24 Apr 2026, 11:11:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622440
Run time 5 hours 36 min 3 sec
CPU time 5 hours 36 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,672.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 692.82 MB
Peak swap size 8.40 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:38:18 (35740): wrapper (7.9.26016): starting
07:38:18 (35740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A08_0.pdb
QB_A04_A08_0.xml
QB_A04_A08.inpcrd
QB_A04_A08_input.yaml
QB_A04_A08.pdb
QB_A04_A08.prmtop
QB_A04_A08_sys.xml
run.bat
run.sh
07:38:19 (35740): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:38:19 (35740): 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\2\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\2\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
13:10:59 (35740): C:/Windows/system32/cmd.exe exited; CPU time 20163.578125
13:10:59 (35740): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 362776419 bytes.
Dumping objects ->
{3835342} normal block at 0x0000021F3438FCF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835331} normal block at 0x0000021F3438FA50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x0000021F34390070, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835309} normal block at 0x0000021F3438FF90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x0000021F32676E80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835267} normal block at 0x0000021F343D6890, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x0000021F343EE4F0, 100 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) : {3835253} normal block at 0x0000021F3266F4E0, 8 bytes long.
 Data: <  d2    > 00 00 64 32 1F 02 00 00 
{3834590} normal block at 0x0000021F343EFDF0, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000021F3266FD50, 8 bytes long.
 Data: <@nC4    > 40 6E 43 34 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000021F326608C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021F326619F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000021F32677A50, 16 bytes long.
 Data: <H&#135;g2            > 48 87 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021F32677A00, 16 bytes long.
 Data: < &#135;g2            > 20 87 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021F32672910, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000021F32677820, 16 bytes long.
 Data: <&#248;&#134;g2            > F8 86 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021F32677BE0, 16 bytes long.
 Data: <&#208;&#134;g2            > D0 86 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021F326775F0, 16 bytes long.
 Data: <&#168;&#134;g2            > A8 86 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021F32678360, 16 bytes long.
 Data: < &#134;g2            > 80 86 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021F326770B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000021F32677B90, 16 bytes long.
 Data: < 'g2            > 88 27 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021F32673750, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000021F326779B0, 16 bytes long.
 Data: <`'g2            > 60 27 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021F32678180, 16 bytes long.
 Data: <8'g2            > 38 27 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021F32677960, 16 bytes long.
 Data: < 'g2            > 10 27 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021F32677C80, 16 bytes long.
 Data: <&#232;&g2            > E8 26 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021F326777D0, 16 bytes long.
 Data: <&#192;&g2            > C0 26 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021F32678310, 16 bytes long.
 Data: < &g2            > 98 26 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021F32672C70, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{274} normal block at 0x0000021F32677910, 16 bytes long.
 Data: <p&g2            > 70 26 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021F32672670, 320 bytes long.
 Data: < yg2    p,g2    > 10 79 67 32 1F 02 00 00 70 2C 67 32 1F 02 00 00 
{272} normal block at 0x0000021F32677C30, 16 bytes long.
 Data: <`&#134;g2            > 60 86 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021F326775A0, 16 bytes long.
 Data: <8&#134;g2            > 38 86 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021F326734B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000021F326776E0, 16 bytes long.
 Data: < &#134;g2            > 10 86 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021F326731B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000021F32677B40, 16 bytes long.
 Data: <X&#133;g2            > 58 85 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021F32677550, 16 bytes long.
 Data: <0&#133;g2            > 30 85 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021F32677780, 16 bytes long.
 Data: < &#133;g2            > 08 85 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021F32677EB0, 16 bytes long.
 Data: <&#224;&#132;g2            > E0 84 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021F32677640, 16 bytes long.
 Data: <&#184;&#132;g2            > B8 84 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021F326782C0, 16 bytes long.
 Data: < &#132;g2            > 90 84 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021F32677500, 16 bytes long.
 Data: <&#192;lg2            > C0 6C 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021F32676CC0, 40 bytes long.
 Data: < ug2     h=4    > 00 75 67 32 1F 02 00 00 90 68 3D 34 1F 02 00 00 
{258} normal block at 0x0000021F32677870, 16 bytes long.
 Data: <p&#132;g2            > 70 84 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021F326783B0, 16 bytes long.
 Data: <H&#132;g2            > 48 84 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021F32673630, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000021F32677CD0, 16 bytes long.
 Data: < &#132;g2            > 20 84 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021F32678420, 992 bytes long.
 Data: <&#208;|g2    06g2    > D0 7C 67 32 1F 02 00 00 30 36 67 32 1F 02 00 00 
{90} normal block at 0x0000021F326728B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000021F3266F0D0, 16 bytes long.
 Data: < ng2            > 10 6E 67 32 1F 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000021F32676E10, 40 bytes long.
 Data: <&#208;&#240;f2    &#176;(g2    > D0 F0 66 32 1F 02 00 00 B0 28 67 32 1F 02 00 00 
{67} normal block at 0x0000021F3266F490, 16 bytes long.
 Data: < &#234;&#254; &#246;           > 80 EA FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021F3266F170, 16 bytes long.
 Data: <@&#233;&#254; &#246;           > 40 E9 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021F3266FB70, 16 bytes long.
 Data: <&#248;W&#251; &#246;           > F8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021F3266F8F0, 16 bytes long.
 Data: <&#216;W&#251; &#246;           > D8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021F3266F120, 16 bytes long.
 Data: <P &#251; &#246;           > 50 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021F3266F670, 16 bytes long.
 Data: <0 &#251; &#246;           > 30 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021F3266F620, 16 bytes long.
 Data: <&#224; &#251; &#246;           > E0 02 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021F3266F300, 16 bytes long.
 Data: <  &#251; &#246;           > 10 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021F3266F7B0, 16 bytes long.
 Data: <p &#251; &#246;           > 70 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021F3266F1C0, 16 bytes long.
 Data: < &#192;&#249; &#246;           > 18 C0 F9 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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