Task 38611797

Name p38_A27_A20_r0_3-QUICO_ATM_OpenFF_p38-2-6-RND9958_1
Workunit 31564250
Created 15 Apr 2026, 23:28:04 UTC
Sent 15 Apr 2026, 23:28:17 UTC
Report deadline 20 Apr 2026, 23:28:17 UTC
Received 17 Apr 2026, 9:52:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625157
Run time 9 hours 42 min 27 sec
CPU time 9 hours 42 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,338.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.88 MB
Peak swap size 12.87 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:10:54 (5108): wrapper (7.9.26016): starting
02:10:54 (5108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A20_0.pdb
QB_A27_A20_0.xml
QB_A27_A20.inpcrd
QB_A27_A20_input.yaml
QB_A27_A20.pdb
QB_A27_A20.prmtop
QB_A27_A20_sys.xml
run.bat
run.sh
02:10:55 (5108): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:10:55 (5108): 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 'L:\BOINCProjects\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 'L:\BOINCProjects\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
11:51:23 (5108): C:/Windows/system32/cmd.exe exited; CPU time 34947.906250
11:51:23 (5108): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 679979643 bytes.
Dumping objects ->
{3835254} normal block at 0x00000225E4124F70, 48 bytes long.
 Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835243} normal block at 0x00000225E5F25580, 32 bytes long.
 Data: <HOME=L:\BOINCPro> 48 4F 4D 45 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835232} normal block at 0x00000225E5F266C0, 32 bytes long.
 Data: <TMP=L:\BOINCProj> 54 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 6A 
{3835221} normal block at 0x00000225E5F26840, 32 bytes long.
 Data: <TEMP=L:\BOINCPro> 54 45 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835210} normal block at 0x00000225E5F26300, 32 bytes long.
 Data: <TMPDIR=L:\BOINCP> 54 4D 50 44 49 52 3D 4C 3A 5C 42 4F 49 4E 43 50 
{3835179} normal block at 0x00000225E4124E90, 48 bytes long.
 Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
..\api\boinc_api.cpp(309) : {3835166} normal block at 0x00000225E411D8C0, 8 bytes long.
 Data: <   &#228;%   > 00 00 0B E4 25 02 00 00 
{3833955} normal block at 0x00000225E411DA50, 8 bytes long.
 Data: <&#224;G&#243;&#229;%   > E0 47 F3 E5 25 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000225E4110990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000225E4111F20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000225E4125F90, 16 bytes long.
 Data: <&#216;g &#228;%           > D8 67 12 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000225E41255E0, 16 bytes long.
 Data: <&#176;g &#228;%           > B0 67 12 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000225E4121480, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000225E4125DB0, 16 bytes long.
 Data: < g &#228;%           > 88 67 12 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000225E4126300, 16 bytes long.
 Data: <`g &#228;%           > 60 67 12 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000225E4125D60, 16 bytes long.
 Data: <8g &#228;%           > 38 67 12 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000225E4125950, 16 bytes long.
 Data: < g &#228;%           > 10 67 12 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000225E4124C60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000225E4125AE0, 16 bytes long.
 Data: <&#232;&#253; &#228;%           > E8 FD 10 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000225E41213C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000225E4125810, 16 bytes long.
 Data: <&#192;&#253; &#228;%           > C0 FD 10 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000225E4126170, 16 bytes long.
 Data: < &#253; &#228;%           > 98 FD 10 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000225E4125F40, 16 bytes long.
 Data: <p&#253; &#228;%           > 70 FD 10 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000225E4125540, 16 bytes long.
 Data: <H&#253; &#228;%           > 48 FD 10 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000225E4125900, 16 bytes long.
 Data: < &#253; &#228;%           > 20 FD 10 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000225E4126080, 16 bytes long.
 Data: <&#248;&#252; &#228;%           > F8 FC 10 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000225E4121840, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000225E4125CC0, 16 bytes long.
 Data: <&#208;&#252; &#228;%           > D0 FC 10 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000225E410FCD0, 320 bytes long.
 Data: <&#192;\ &#228;%   @  &#228;%   > C0 5C 12 E4 25 02 00 00 40 18 12 E4 25 02 00 00 
{273} normal block at 0x00000225E4126440, 16 bytes long.
 Data: <&#240;f &#228;%           > F0 66 12 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000225E41260D0, 16 bytes long.
 Data: <&#200;f &#228;%           > C8 66 12 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000225E41211E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000225E41258B0, 16 bytes long.
 Data: <&#160;f &#228;%           > A0 66 12 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000225E4120CA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000225E4125A40, 16 bytes long.
 Data: <&#232;e &#228;%           > E8 65 12 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000225E4126030, 16 bytes long.
 Data: <&#192;e &#228;%           > C0 65 12 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000225E4125720, 16 bytes long.
 Data: < e &#228;%           > 98 65 12 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000225E4126210, 16 bytes long.
 Data: <pe &#228;%           > 70 65 12 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000225E41256D0, 16 bytes long.
 Data: <He &#228;%           > 48 65 12 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000225E4125770, 16 bytes long.
 Data: < e &#228;%           > 20 65 12 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000225E41262B0, 16 bytes long.
 Data: < O &#228;%           > 00 4F 12 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000225E4124F00, 40 bytes long.
 Data: <&#176;b &#228;%    N &#228;%   > B0 62 12 E4 25 02 00 00 90 4E 12 E4 25 02 00 00 
{259} normal block at 0x00000225E41257C0, 16 bytes long.
 Data: < e &#228;%           > 00 65 12 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000225E4126120, 16 bytes long.
 Data: <&#216;d &#228;%           > D8 64 12 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000225E4121120, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000225E4125C20, 16 bytes long.
 Data: <&#176;d &#228;%           > B0 64 12 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000225E41264B0, 992 bytes long.
 Data: < \ &#228;%      &#228;%   > 20 5C 12 E4 25 02 00 00 20 11 12 E4 25 02 00 00 
{91} normal block at 0x00000225E4120FA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000225E411D190, 16 bytes long.
 Data: <   &#228;%           > 90 08 12 E4 25 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000225E4120890, 40 bytes long.
 Data: < &#209; &#228;%   &#160;  &#228;%   > 90 D1 11 E4 25 02 00 00 A0 0F 12 E4 25 02 00 00 
{68} normal block at 0x00000225E411D870, 16 bytes long.
 Data: < &#234;&#231;&#240;&#247;           > 80 EA E7 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000225E411D910, 16 bytes long.
 Data: <@&#233;&#231;&#240;&#247;           > 40 E9 E7 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000225E411DB40, 16 bytes long.
 Data: <&#248;W&#228;&#240;&#247;           > F8 57 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000225E411D5F0, 16 bytes long.
 Data: <&#216;W&#228;&#240;&#247;           > D8 57 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000225E411D820, 16 bytes long.
 Data: <P &#228;&#240;&#247;           > 50 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000225E411D320, 16 bytes long.
 Data: <0 &#228;&#240;&#247;           > 30 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000225E411D5A0, 16 bytes long.
 Data: <&#224; &#228;&#240;&#247;           > E0 02 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000225E411DBE0, 16 bytes long.
 Data: <  &#228;&#240;&#247;           > 10 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000225E411DF50, 16 bytes long.
 Data: <p &#228;&#240;&#247;           > 70 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000225E411D500, 16 bytes long.
 Data: < &#192;&#226;&#240;&#247;           > 18 C0 E2 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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