Task 38639126

Name p38_3_A32_A23_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND9192_0
Workunit 31586759
Created 30 Apr 2026, 14:57:11 UTC
Sent 30 Apr 2026, 14:57:19 UTC
Report deadline 5 May 2026, 14:57:19 UTC
Received 6 May 2026, 17:44:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649996
Run time 6 hours 34 min 48 sec
CPU time 6 hours 34 min 48 sec
Validate state Task was reported too late to validate
Credit 0.00
Device peak FLOPS 12,744.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 760.19 MB
Peak swap size 24.97 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.10</core_client_version>
<![CDATA[
<stderr_txt>
11:09:12 (14212): wrapper (7.9.26016): starting
11:09:12 (14212): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
run.bat
run.sh
11:09:13 (14212): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:09:13 (14212): 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
17:35:42 (14212): C:/Windows/system32/cmd.exe exited; CPU time 23688.468750
17:35:42 (14212): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 218979992 bytes.
Dumping objects ->
{3835221} normal block at 0x000001B98CF2B480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001B98B0634D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000001B98B063460, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835188} normal block at 0x000001B98B0633F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x000001B98B0637E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835146} normal block at 0x000001B98CECBA80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835135} normal block at 0x000001B98CF279F0, 85 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) : {3835132} normal block at 0x000001B98B05CDE0, 8 bytes long.
 Data: <  &#206;&#140;&#185;   > 00 00 CE 8C B9 01 00 00 
{3834529} normal block at 0x000001B98CF28030, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001B98B05D4C0, 8 bytes long.
 Data: <`&#225;&#226;&#140;&#185;   > 60 E1 E2 8C B9 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001B98B05BDE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B98B056B90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001B98B063A50, 16 bytes long.
 Data: <HL &#139;&#185;           > 48 4C 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B98B063D20, 16 bytes long.
 Data: < L &#139;&#185;           > 20 4C 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B98B062110, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001B98B064400, 16 bytes long.
 Data: <&#248;K &#139;&#185;           > F8 4B 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B98B0643B0, 16 bytes long.
 Data: <&#208;K &#139;&#185;           > D0 4B 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B98B064360, 16 bytes long.
 Data: <&#168;K &#139;&#185;           > A8 4B 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B98B064090, 16 bytes long.
 Data: < K &#139;&#185;           > 80 4B 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B98B063540, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001B98B064040, 16 bytes long.
 Data: <&#232;/ &#139;&#185;           > E8 2F 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B98B062470, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001B98B064310, 16 bytes long.
 Data: <&#192;/ &#139;&#185;           > C0 2F 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B98B0648B0, 16 bytes long.
 Data: < / &#139;&#185;           > 98 2F 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B98B064270, 16 bytes long.
 Data: <p/ &#139;&#185;           > 70 2F 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B98B063FF0, 16 bytes long.
 Data: <H/ &#139;&#185;           > 48 2F 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B98B063FA0, 16 bytes long.
 Data: < / &#139;&#185;           > 20 2F 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B98B0640E0, 16 bytes long.
 Data: <&#248;. &#139;&#185;           > F8 2E 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B98B0623B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001B98B064630, 16 bytes long.
 Data: <&#208;. &#139;&#185;           > D0 2E 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B98B062ED0, 320 bytes long.
 Data: <0F &#139;&#185;   &#176;# &#139;&#185;   > 30 46 06 8B B9 01 00 00 B0 23 06 8B B9 01 00 00 
{270} normal block at 0x000001B98B063F50, 16 bytes long.
 Data: <`K &#139;&#185;           > 60 4B 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B98B063F00, 16 bytes long.
 Data: <8K &#139;&#185;           > 38 4B 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B98B061B70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001B98B0645E0, 16 bytes long.
 Data: < K &#139;&#185;           > 10 4B 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B98B062950, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001B98B063EB0, 16 bytes long.
 Data: <XJ &#139;&#185;           > 58 4A 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B98B064180, 16 bytes long.
 Data: <0J &#139;&#185;           > 30 4A 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B98B063C80, 16 bytes long.
 Data: < J &#139;&#185;           > 08 4A 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B98B063D70, 16 bytes long.
 Data: <&#224;I &#139;&#185;           > E0 49 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B98B064220, 16 bytes long.
 Data: <&#184;I &#139;&#185;           > B8 49 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B98B063960, 16 bytes long.
 Data: < I &#139;&#185;           > 90 49 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B98B064720, 16 bytes long.
 Data: <P8 &#139;&#185;           > 50 38 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B98B063850, 40 bytes long.
 Data: < G &#139;&#185;    &#186;&#236;&#140;&#185;   > 20 47 06 8B B9 01 00 00 80 BA EC 8C B9 01 00 00 
{256} normal block at 0x000001B98B063C30, 16 bytes long.
 Data: <pI &#139;&#185;           > 70 49 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B98B0642C0, 16 bytes long.
 Data: <HI &#139;&#185;           > 48 49 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B98B062590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001B98B064860, 16 bytes long.
 Data: < I &#139;&#185;           > 20 49 06 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B98B064920, 992 bytes long.
 Data: <`H &#139;&#185;    % &#139;&#185;   > 60 48 06 8B B9 01 00 00 90 25 06 8B B9 01 00 00 
{88} normal block at 0x000001B98B061F90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001B98B05CD40, 16 bytes long.
 Data: <&#160;&#202; &#139;&#185;           > A0 CA 05 8B B9 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001B98B05CAA0, 40 bytes long.
 Data: <@&#205; &#139;&#185;      &#139;&#185;   > 40 CD 05 8B B9 01 00 00 90 1F 06 8B B9 01 00 00 
{65} normal block at 0x000001B98B05D650, 16 bytes long.
 Data: < &#234;&#165;&#174;&#246;           > 80 EA A5 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B98B05D290, 16 bytes long.
 Data: <@&#233;&#165;&#174;&#246;           > 40 E9 A5 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B98B05D6A0, 16 bytes long.
 Data: <&#248;W&#162;&#174;&#246;           > F8 57 A2 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B98B05D060, 16 bytes long.
 Data: <&#216;W&#162;&#174;&#246;           > D8 57 A2 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B98B05D600, 16 bytes long.
 Data: <P &#162;&#174;&#246;           > 50 04 A2 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B98B05D5B0, 16 bytes long.
 Data: <0 &#162;&#174;&#246;           > 30 04 A2 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B98B05CC50, 16 bytes long.
 Data: <&#224; &#162;&#174;&#246;           > E0 02 A2 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B98B05CF20, 16 bytes long.
 Data: <  &#162;&#174;&#246;           > 10 04 A2 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B98B05D1A0, 16 bytes long.
 Data: <p &#162;&#174;&#246;           > 70 04 A2 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B98B05D150, 16 bytes long.
 Data: < &#192;&#160;&#174;&#246;           > 18 C0 A0 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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