Task 38645052

Name p38_3_A29_A01_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND0730_1
Workunit 31589441
Created 12 May 2026, 2:45:14 UTC
Sent 12 May 2026, 2:45:17 UTC
Report deadline 17 May 2026, 2:45:17 UTC
Received 12 May 2026, 6:51:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 3 hours 45 min 8 sec
CPU time 3 hours 23 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 728.77 MB
Peak swap size 7.27 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:07:09 (3368): wrapper (7.9.26016): starting
20:07:09 (3368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
20:07:11 (3368): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:07:11 (3368): 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\1\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\1\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
23:51:24 (3368): C:/Windows/system32/cmd.exe exited; CPU time 12227.187500
23:51:24 (3368): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 175518753 bytes.
Dumping objects ->
{3835649} normal block at 0x0000022D33912B60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x0000022D31BF2E30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x0000022D31BF2D50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x0000022D31BF2CE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x0000022D31BF2C70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x0000022D3386B980, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x0000022D337E0D50, 155 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) : {3835560} normal block at 0x0000022D31BEB410, 8 bytes long.
 Data: <  &#186;1-   > 00 00 BA 31 2D 02 00 00 
{3834734} normal block at 0x0000022D337E09D0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000022D31BEABA0, 8 bytes long.
 Data: < &#234;r3-   > 00 EA 72 33 2D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000022D31BEE780, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022D31BE5A90, 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 0x0000022D31BF4280, 16 bytes long.
 Data: <HL&#191;1-           > 48 4C BF 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022D31BF3650, 16 bytes long.
 Data: < L&#191;1-           > 20 4C BF 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022D31BECA10, 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 0x0000022D31BF3600, 16 bytes long.
 Data: <&#248;K&#191;1-           > F8 4B BF 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022D31BF4320, 16 bytes long.
 Data: <&#208;K&#191;1-           > D0 4B BF 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022D31BF3E70, 16 bytes long.
 Data: <&#168;K&#191;1-           > A8 4B BF 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022D31BF3560, 16 bytes long.
 Data: < K&#191;1-           > 80 4B BF 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022D31BF30D0, 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 0x0000022D31BF3F10, 16 bytes long.
 Data: < &#244;&#189;1-           > 98 F4 BD 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022D31BED2B0, 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 0x0000022D31BF4410, 16 bytes long.
 Data: <p&#244;&#189;1-           > 70 F4 BD 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022D31BF35B0, 16 bytes long.
 Data: <H&#244;&#189;1-           > 48 F4 BD 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022D31BF3740, 16 bytes long.
 Data: < &#244;&#189;1-           > 20 F4 BD 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022D31BF43C0, 16 bytes long.
 Data: <&#248;&#243;&#189;1-           > F8 F3 BD 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022D31BF3880, 16 bytes long.
 Data: <&#208;&#243;&#189;1-           > D0 F3 BD 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022D31BF3CE0, 16 bytes long.
 Data: <&#168;&#243;&#189;1-           > A8 F3 BD 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022D31BED0D0, 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 0x0000022D31BF4050, 16 bytes long.
 Data: < &#243;&#189;1-           > 80 F3 BD 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022D31BDF380, 320 bytes long.
 Data: <P@&#191;1-   &#208;&#208;&#190;1-   > 50 40 BF 31 2D 02 00 00 D0 D0 BE 31 2D 02 00 00 
{277} normal block at 0x0000022D31BF3DD0, 16 bytes long.
 Data: <`K&#191;1-           > 60 4B BF 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022D31BF36A0, 16 bytes long.
 Data: <8K&#191;1-           > 38 4B BF 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022D31BED550, 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 0x0000022D31BF3FB0, 16 bytes long.
 Data: < K&#191;1-           > 10 4B BF 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022D31BECE90, 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 0x0000022D31BF40A0, 16 bytes long.
 Data: <XJ&#191;1-           > 58 4A BF 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022D31BF41E0, 16 bytes long.
 Data: <0J&#191;1-           > 30 4A BF 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022D31BF3970, 16 bytes long.
 Data: < J&#191;1-           > 08 4A BF 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022D31BF3920, 16 bytes long.
 Data: <&#224;I&#191;1-           > E0 49 BF 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022D31BF3C40, 16 bytes long.
 Data: <&#184;I&#191;1-           > B8 49 BF 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022D31BF4230, 16 bytes long.
 Data: < I&#191;1-           > 90 49 BF 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022D31BF3BA0, 16 bytes long.
 Data: <`0&#191;1-           > 60 30 BF 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022D31BF3060, 40 bytes long.
 Data: <&#160;;&#191;1-    &#185;&#134;3-   > A0 3B BF 31 2D 02 00 00 80 B9 86 33 2D 02 00 00 
{263} normal block at 0x0000022D31BF3790, 16 bytes long.
 Data: <pI&#191;1-           > 70 49 BF 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022D31BF3A10, 16 bytes long.
 Data: <HI&#191;1-           > 48 49 BF 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022D31BEC6B0, 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 0x0000022D31BF3C90, 16 bytes long.
 Data: < I&#191;1-           > 20 49 BF 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022D31BF4920, 992 bytes long.
 Data: < <&#191;1-   &#176;&#198;&#190;1-   > 90 3C BF 31 2D 02 00 00 B0 C6 BE 31 2D 02 00 00 
{95} normal block at 0x0000022D31BECFB0, 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 0x0000022D31BEAB50, 16 bytes long.
 Data: <0&#231;&#189;1-           > 30 E7 BD 31 2D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000022D31BDE730, 40 bytes long.
 Data: <P&#171;&#190;1-   &#176;&#207;&#190;1-   > 50 AB BE 31 2D 02 00 00 B0 CF BE 31 2D 02 00 00 
{72} normal block at 0x0000022D31BEAD80, 16 bytes long.
 Data: < &#234;);&#247;           > 80 EA 29 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022D31BEB190, 16 bytes long.
 Data: <@&#233;);&#247;           > 40 E9 29 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022D31BEAA10, 16 bytes long.
 Data: <&#248;W&;&#247;           > F8 57 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022D31BEA9C0, 16 bytes long.
 Data: <&#216;W&;&#247;           > D8 57 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022D31BEB500, 16 bytes long.
 Data: <P &;&#247;           > 50 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022D31BEB370, 16 bytes long.
 Data: <0 &;&#247;           > 30 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022D31BEB230, 16 bytes long.
 Data: <&#224; &;&#247;           > E0 02 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022D31BEAFB0, 16 bytes long.
 Data: <  &;&#247;           > 10 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022D31BEB320, 16 bytes long.
 Data: <p &;&#247;           > 70 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022D31BEA970, 16 bytes long.
 Data: < &#192;$;&#247;           > 18 C0 24 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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