Task 38623079

Name p38_A32_A07_r0_3-QUICO_ATM_OpenFF_p38-4-6-RND9342_0
Workunit 31573748
Created 21 Apr 2026, 5:02:50 UTC
Sent 21 Apr 2026, 5:02:52 UTC
Report deadline 26 Apr 2026, 5:02:52 UTC
Received 21 Apr 2026, 13:44:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 4 hours 50 min 20 sec
CPU time 4 hours 50 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 267.32 MB
Peak swap size 13.20 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
01:55:06 (3048): wrapper (7.9.26016): starting
01:55:06 (3048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A07_0.pdb
QB_A32_A07_0.xml
QB_A32_A07.inpcrd
QB_A32_A07_input.yaml
QB_A32_A07.pdb
QB_A32_A07.prmtop
QB_A32_A07_sys.xml
run.bat
run.sh
01:55:08 (3048): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:55:08 (3048): 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
06:40:32 (3048): C:/Windows/system32/cmd.exe exited; CPU time 17420.312500
06:40:32 (3048): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 224963093 bytes.
Dumping objects ->
{3835322} normal block at 0x0000022C72D73550, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x0000022C72D73780, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x0000022C72D73A90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x0000022C70F46260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x0000022C70F462D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x0000022C72CE5AE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000022C72C10F30, 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) : {3835233} normal block at 0x0000022C70F3D590, 8 bytes long.
 Data: <  &#236;p,   > 00 00 EC 70 2C 02 00 00 
{3834585} normal block at 0x0000022C72C10D70, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000022C70F3D4F0, 8 bytes long.
 Data: <&#176;G&#212;r,   > B0 47 D4 72 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022C70F316C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022C70F31D00, 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 0x0000022C70F46D10, 16 bytes long.
 Data: < {&#244;p,           > 98 7B F4 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022C70F46C20, 16 bytes long.
 Data: <p{&#244;p,           > 70 7B F4 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022C70F413C0, 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 0x0000022C70F46AE0, 16 bytes long.
 Data: <H{&#244;p,           > 48 7B F4 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022C70F46C70, 16 bytes long.
 Data: < {&#244;p,           > 20 7B F4 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022C70F47800, 16 bytes long.
 Data: <&#248;z&#244;p,           > F8 7A F4 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022C70F46E50, 16 bytes long.
 Data: <&#208;z&#244;p,           > D0 7A F4 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022C70F46570, 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 0x0000022C70F47030, 16 bytes long.
 Data: <&#200; &#243;p,           > C8 07 F3 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022C70F40F40, 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 0x0000022C70F46FE0, 16 bytes long.
 Data: <&#160; &#243;p,           > A0 07 F3 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022C70F47260, 16 bytes long.
 Data: <x &#243;p,           > 78 07 F3 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022C70F47670, 16 bytes long.
 Data: <P &#243;p,           > 50 07 F3 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022C70F46F40, 16 bytes long.
 Data: <( &#243;p,           > 28 07 F3 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022C70F46A90, 16 bytes long.
 Data: <  &#243;p,           > 00 07 F3 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022C70F46CC0, 16 bytes long.
 Data: <&#216; &#243;p,           > D8 06 F3 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022C70F41360, 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 0x0000022C70F473F0, 16 bytes long.
 Data: <&#176; &#243;p,           > B0 06 F3 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022C70F306B0, 320 bytes long.
 Data: <&#240;s&#244;p,   ` &#244;p,   > F0 73 F4 70 2C 02 00 00 60 13 F4 70 2C 02 00 00 
{276} normal block at 0x0000022C70F46EF0, 16 bytes long.
 Data: <&#176;z&#244;p,           > B0 7A F4 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022C70F46A40, 16 bytes long.
 Data: < z&#244;p,           > 88 7A F4 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022C70F40A60, 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 0x0000022C70F471C0, 16 bytes long.
 Data: <`z&#244;p,           > 60 7A F4 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022C70F41480, 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 0x0000022C70F46F90, 16 bytes long.
 Data: <&#168;y&#244;p,           > A8 79 F4 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022C70F47170, 16 bytes long.
 Data: < y&#244;p,           > 80 79 F4 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022C70F475D0, 16 bytes long.
 Data: <Xy&#244;p,           > 58 79 F4 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022C70F469F0, 16 bytes long.
 Data: <0y&#244;p,           > 30 79 F4 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022C70F47120, 16 bytes long.
 Data: < y&#244;p,           > 08 79 F4 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022C70F470D0, 16 bytes long.
 Data: <&#224;x&#244;p,           > E0 78 F4 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022C70F47620, 16 bytes long.
 Data: < a&#244;p,           > 80 61 F4 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022C70F46180, 40 bytes long.
 Data: < v&#244;p,   &#224;Z&#206;r,   > 20 76 F4 70 2C 02 00 00 E0 5A CE 72 2C 02 00 00 
{262} normal block at 0x0000022C70F47300, 16 bytes long.
 Data: <&#192;x&#244;p,           > C0 78 F4 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022C70F47350, 16 bytes long.
 Data: < x&#244;p,           > 98 78 F4 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022C70F41600, 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 0x0000022C70F46EA0, 16 bytes long.
 Data: <px&#244;p,           > 70 78 F4 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022C70F47870, 992 bytes long.
 Data: <&#160;n&#244;p,     &#244;p,   > A0 6E F4 70 2C 02 00 00 00 16 F4 70 2C 02 00 00 
{94} normal block at 0x0000022C70F40AC0, 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 0x0000022C70F3DA90, 16 bytes long.
 Data: <0g&#244;p,           > 30 67 F4 70 2C 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000022C70F46730, 40 bytes long.
 Data: < &#218;&#243;p,   &#192; &#244;p,   > 90 DA F3 70 2C 02 00 00 C0 0A F4 70 2C 02 00 00 
{71} normal block at 0x0000022C70F3DEF0, 16 bytes long.
 Data: < &#234;&#193; &#247;           > 80 EA C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022C70F3D810, 16 bytes long.
 Data: <@&#233;&#193; &#247;           > 40 E9 C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022C70F3D1D0, 16 bytes long.
 Data: <&#248;W&#190; &#247;           > F8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022C70F3D540, 16 bytes long.
 Data: <&#216;W&#190; &#247;           > D8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022C70F3D900, 16 bytes long.
 Data: <P &#190; &#247;           > 50 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022C70F3DCC0, 16 bytes long.
 Data: <0 &#190; &#247;           > 30 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022C70F3D720, 16 bytes long.
 Data: <&#224; &#190; &#247;           > E0 02 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022C70F3D270, 16 bytes long.
 Data: <  &#190; &#247;           > 10 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022C70F3D0E0, 16 bytes long.
 Data: <p &#190; &#247;           > 70 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022C70F3D9A0, 16 bytes long.
 Data: < &#192;&#188; &#247;           > 18 C0 BC 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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