Task 38640074

Name p38_3_A27_A25_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND9840_0
Workunit 31587514
Created 1 May 2026, 7:05:09 UTC
Sent 1 May 2026, 7:05:12 UTC
Report deadline 6 May 2026, 7:05:12 UTC
Received 1 May 2026, 19:38:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 3 hours 14 min 6 sec
CPU time 2 hours 47 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.12 MB
Peak swap size 8.49 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:24:28 (24660): wrapper (7.9.26016): starting
18:24:28 (24660): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
run.bat
run.sh
18:24:29 (24660): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:24:29 (24660): 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\3\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\3\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
21:37:56 (24660): C:/Windows/system32/cmd.exe exited; CPU time 10020.875000
21:37:56 (24660): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 172100619 bytes.
Dumping objects ->
{3835298} normal block at 0x000001C93375D5B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001C9319C64F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001C9319C63A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x000001C9319C6330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001C9319C62C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x000001C9319B6DB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001C9319B0570, 235 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) : {3835209} normal block at 0x000001C9319BEE80, 8 bytes long.
 Data: <  &#244;1&#201;   > 00 00 F4 31 C9 01 00 00 
{3834587} normal block at 0x000001C931A9E910, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001C9319BE930, 8 bytes long.
 Data: < &#228;&#169;1&#201;   > 90 E4 A9 31 C9 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C9319B0C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C9319B1FE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001C9319C6B20, 16 bytes long.
 Data: <&#184;}&#156;1&#201;           > B8 7D 9C 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C9319C7840, 16 bytes long.
 Data: < }&#156;1&#201;           > 90 7D 9C 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C9319C22E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001C9319C77A0, 16 bytes long.
 Data: <h}&#156;1&#201;           > 68 7D 9C 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C9319C79D0, 16 bytes long.
 Data: <@}&#156;1&#201;           > 40 7D 9C 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C9319C7980, 16 bytes long.
 Data: < }&#156;1&#201;           > 18 7D 9C 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C9319C77F0, 16 bytes long.
 Data: <&#240;|&#156;1&#201;           > F0 7C 9C 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C9319C6480, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001C9319C7430, 16 bytes long.
 Data: <&#168;&#244;&#154;1&#201;           > A8 F4 9A 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C9319C2340, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001C9319C6C60, 16 bytes long.
 Data: < &#244;&#154;1&#201;           > 80 F4 9A 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C9319C74D0, 16 bytes long.
 Data: <X&#244;&#154;1&#201;           > 58 F4 9A 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C9319C7110, 16 bytes long.
 Data: <0&#244;&#154;1&#201;           > 30 F4 9A 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C9319C7660, 16 bytes long.
 Data: < &#244;&#154;1&#201;           > 08 F4 9A 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C9319C6DA0, 16 bytes long.
 Data: <&#224;&#243;&#154;1&#201;           > E0 F3 9A 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C9319C72A0, 16 bytes long.
 Data: <&#184;&#243;&#154;1&#201;           > B8 F3 9A 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C9319C26A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001C9319C6B70, 16 bytes long.
 Data: < &#243;&#154;1&#201;           > 90 F3 9A 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C9319AF390, 320 bytes long.
 Data: <pk&#156;1&#201;   &#160;&&#156;1&#201;   > 70 6B 9C 31 C9 01 00 00 A0 26 9C 31 C9 01 00 00 
{275} normal block at 0x000001C9319C7750, 16 bytes long.
 Data: <&#208;|&#156;1&#201;           > D0 7C 9C 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C9319C7930, 16 bytes long.
 Data: <&#168;|&#156;1&#201;           > A8 7C 9C 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C9319C2CA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001C9319C78E0, 16 bytes long.
 Data: < |&#156;1&#201;           > 80 7C 9C 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C9319C2DC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001C9319C6F30, 16 bytes long.
 Data: <&#200;{&#156;1&#201;           > C8 7B 9C 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C9319C6F80, 16 bytes long.
 Data: <&#160;{&#156;1&#201;           > A0 7B 9C 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C9319C7250, 16 bytes long.
 Data: <x{&#156;1&#201;           > 78 7B 9C 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C9319C6CB0, 16 bytes long.
 Data: <P{&#156;1&#201;           > 50 7B 9C 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C9319C7610, 16 bytes long.
 Data: <({&#156;1&#201;           > 28 7B 9C 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C9319C7700, 16 bytes long.
 Data: < {&#156;1&#201;           > 00 7B 9C 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C9319C70C0, 16 bytes long.
 Data: < g&#156;1&#201;           > 90 67 9C 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C9319C6790, 40 bytes long.
 Data: <&#192;p&#156;1&#201;   &#176;m&#155;1&#201;   > C0 70 9C 31 C9 01 00 00 B0 6D 9B 31 C9 01 00 00 
{261} normal block at 0x000001C9319C75C0, 16 bytes long.
 Data: <&#224;z&#156;1&#201;           > E0 7A 9C 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C9319C7200, 16 bytes long.
 Data: <&#184;z&#156;1&#201;           > B8 7A 9C 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C9319C2100, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001C9319C71B0, 16 bytes long.
 Data: < z&#156;1&#201;           > 90 7A 9C 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C9319C7A90, 992 bytes long.
 Data: <&#176;q&#156;1&#201;    !&#156;1&#201;   > B0 71 9C 31 C9 01 00 00 00 21 9C 31 C9 01 00 00 
{93} normal block at 0x000001C9319C2160, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001C9319BE4D0, 16 bytes long.
 Data: <&#192;&#200;&#154;1&#201;           > C0 C8 9A 31 C9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001C9319AC8C0, 40 bytes long.
 Data: <&#208;&#228;&#155;1&#201;   `!&#156;1&#201;   > D0 E4 9B 31 C9 01 00 00 60 21 9C 31 C9 01 00 00 
{70} normal block at 0x000001C9319BF1A0, 16 bytes long.
 Data: < &#234;&#198;&#233;&#246;           > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C9319BF060, 16 bytes long.
 Data: <@&#233;&#198;&#233;&#246;           > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C9319BEA70, 16 bytes long.
 Data: <&#248;W&#195;&#233;&#246;           > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C9319BE610, 16 bytes long.
 Data: <&#216;W&#195;&#233;&#246;           > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C9319BE700, 16 bytes long.
 Data: <P &#195;&#233;&#246;           > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C9319BED40, 16 bytes long.
 Data: <0 &#195;&#233;&#246;           > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C9319BE5C0, 16 bytes long.
 Data: <&#224; &#195;&#233;&#246;           > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C9319BE9D0, 16 bytes long.
 Data: <  &#195;&#233;&#246;           > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C9319BF150, 16 bytes long.
 Data: <p &#195;&#233;&#246;           > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C9319BE7F0, 16 bytes long.
 Data: < &#192;&#193;&#233;&#246;           > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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