Task 38608793

Name MCL1_A38_A24_r0_2-QUICO_ATM_OpenFF_MCL1-1-6-RND6165_1
Workunit 31561945
Created 14 Apr 2026, 18:34:55 UTC
Sent 14 Apr 2026, 18:35:16 UTC
Report deadline 19 Apr 2026, 18:35:16 UTC
Received 15 Apr 2026, 7:09:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606123
Run time 2 hours 49 min 13 sec
CPU time 2 hours 49 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,773.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 450.95 MB
Peak swap size 9.61 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:26:12 (15016): wrapper (7.9.26016): starting
07:26:12 (15016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A24_0.pdb
QB_A38_A24_0.xml
QB_A38_A24.inpcrd
QB_A38_A24_input.yaml
QB_A38_A24.pdb
QB_A38_A24.prmtop
QB_A38_A24_sys.xml
run.bat
run.sh
07:26:13 (15016): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:26:13 (15016): 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\13\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\13\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
10:08:38 (15016): C:/Windows/system32/cmd.exe exited; CPU time 10153.250000
10:08:38 (15016): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 139095105 bytes.
Dumping objects ->
{3835331} normal block at 0x0000025A273737D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x0000025A27372F10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x0000025A27373450, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835298} normal block at 0x0000025A27372C70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000025A273730D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835256} normal block at 0x0000025A28F28E90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x0000025A28FCB460, 180 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) : {3835242} normal block at 0x0000025A273459F0, 8 bytes long.
 Data: <  &#191;(Z   > 00 00 BF 28 5A 02 00 00 
{3834589} normal block at 0x0000025A28FCB190, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000025A27345AE0, 8 bytes long.
 Data: <&#144;&#240;&#252;(Z   > 90 F0 FC 28 5A 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000025A2734E420, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025A2734F4A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000025A2734FAA0, 16 bytes long.
 Data: <8 5'Z           > 38 0A 35 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025A2734F9B0, 16 bytes long.
 Data: <  5'Z           > 10 0A 35 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025A2734A100, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000025A27350400, 16 bytes long.
 Data: <&#232;	5'Z           > E8 09 35 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025A27350360, 16 bytes long.
 Data: <&#192;	5'Z           > C0 09 35 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025A2734F820, 16 bytes long.
 Data: < 	5'Z           > 98 09 35 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025A2734F6E0, 16 bytes long.
 Data: <p	5'Z           > 70 09 35 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025A27348340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000025A27350270, 16 bytes long.
 Data: <8&#244;4'Z           > 38 F4 34 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025A2734AA00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000025A2734F960, 16 bytes long.
 Data: < &#244;4'Z           > 10 F4 34 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025A27350130, 16 bytes long.
 Data: <&#232;&#243;4'Z           > E8 F3 34 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025A2734F910, 16 bytes long.
 Data: <&#192;&#243;4'Z           > C0 F3 34 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025A273503B0, 16 bytes long.
 Data: < &#243;4'Z           > 98 F3 34 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025A2734FFA0, 16 bytes long.
 Data: <p&#243;4'Z           > 70 F3 34 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025A27350090, 16 bytes long.
 Data: <H&#243;4'Z           > 48 F3 34 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025A2734A5E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000025A2734F640, 16 bytes long.
 Data: < &#243;4'Z           > 20 F3 34 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025A2734F320, 320 bytes long.
 Data: <@&#246;4'Z   &#224;&#165;4'Z   > 40 F6 34 27 5A 02 00 00 E0 A5 34 27 5A 02 00 00 
{272} normal block at 0x0000025A27350040, 16 bytes long.
 Data: <P	5'Z           > 50 09 35 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025A2734FA50, 16 bytes long.
 Data: <(	5'Z           > 28 09 35 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025A27349D40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000025A2734F5A0, 16 bytes long.
 Data: < 	5'Z           > 00 09 35 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025A2734A4C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000025A27350310, 16 bytes long.
 Data: <H 5'Z           > 48 08 35 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025A2734FF50, 16 bytes long.
 Data: <  5'Z           > 20 08 35 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025A2734F8C0, 16 bytes long.
 Data: <&#248; 5'Z           > F8 07 35 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025A273504F0, 16 bytes long.
 Data: <&#208; 5'Z           > D0 07 35 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025A2734FD20, 16 bytes long.
 Data: <&#168; 5'Z           > A8 07 35 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025A273504A0, 16 bytes long.
 Data: <&#128; 5'Z           > 80 07 35 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025A2734FCD0, 16 bytes long.
 Data: <&#224;&#133;4'Z           > E0 85 34 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025A273485E0, 40 bytes long.
 Data: <&#208;&#252;4'Z   &#144;&#142;&#242;(Z   > D0 FC 34 27 5A 02 00 00 90 8E F2 28 5A 02 00 00 
{258} normal block at 0x0000025A27350220, 16 bytes long.
 Data: <` 5'Z           > 60 07 35 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025A2734FEB0, 16 bytes long.
 Data: <8 5'Z           > 38 07 35 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025A2734A220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000025A2734FA00, 16 bytes long.
 Data: <  5'Z           > 10 07 35 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025A27350710, 992 bytes long.
 Data: < &#250;4'Z    &#162;4'Z   > 00 FA 34 27 5A 02 00 00 20 A2 34 27 5A 02 00 00 
{90} normal block at 0x0000025A2734A460, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000025A27345D10, 16 bytes long.
 Data: <p&#133;4'Z           > 70 85 34 27 5A 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000025A27348570, 40 bytes long.
 Data: < ]4'Z   `&#164;4'Z   > 10 5D 34 27 5A 02 00 00 60 A4 34 27 5A 02 00 00 
{67} normal block at 0x0000025A27346120, 16 bytes long.
 Data: <&#128;&#234;&#191;&#139;&#247;           > 80 EA BF 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025A27345C20, 16 bytes long.
 Data: <@&#233;&#191;&#139;&#247;           > 40 E9 BF 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025A27346080, 16 bytes long.
 Data: <&#248;W&#188;&#139;&#247;           > F8 57 BC 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025A273457C0, 16 bytes long.
 Data: <&#216;W&#188;&#139;&#247;           > D8 57 BC 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025A27346030, 16 bytes long.
 Data: <P &#188;&#139;&#247;           > 50 04 BC 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025A27345F90, 16 bytes long.
 Data: <0 &#188;&#139;&#247;           > 30 04 BC 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025A273464E0, 16 bytes long.
 Data: <&#224; &#188;&#139;&#247;           > E0 02 BC 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025A27345FE0, 16 bytes long.
 Data: <  &#188;&#139;&#247;           > 10 04 BC 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025A27345BD0, 16 bytes long.
 Data: <p &#188;&#139;&#247;           > 70 04 BC 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025A27345B80, 16 bytes long.
 Data: < &#192;&#186;&#139;&#247;           > 18 C0 BA 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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