Task 38645060

Name BACE_A23_A07_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND6430_2
Workunit 31589455
Created 12 May 2026, 4:52:23 UTC
Sent 12 May 2026, 4:52:27 UTC
Report deadline 17 May 2026, 4:52:27 UTC
Received 12 May 2026, 9:34:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 4 hours 41 min 29 sec
CPU time 4 hours 41 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 661.36 MB
Peak swap size 13.06 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
21:54:44 (9968): wrapper (7.9.26016): starting
21:54:44 (9968): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A07_0.pdb
QB_A23_A07_0.xml
QB_A23_A07.inpcrd
QB_A23_A07_input.yaml
QB_A23_A07.pdb
QB_A23_A07.prmtop
QB_A23_A07_sys.xml
run.bat
run.sh
21:54:47 (9968): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:54:47 (9968): 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\5\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\5\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
02:33:54 (9968): C:/Windows/system32/cmd.exe exited; CPU time 16889.750000
02:33:54 (9968): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 214605289 bytes.
Dumping objects ->
{3835322} normal block at 0x0000015020FEEDD0, 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 0x0000015020FEE350, 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 0x0000015020FEECF0, 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 0x000001501F365E10, 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 0x000001501F365DA0, 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 0x0000015021037590, 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 0x0000015020F60C70, 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 0x000001501F35B8E0, 8 bytes long.
 Data: <  / P   > 00 00 2F 1F 50 01 00 00 
{3834585} normal block at 0x0000015020F60D50, 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 0x000001501F35B480, 8 bytes long.
 Data: <&#176;&#185;8 P   > B0 B9 38 1F 50 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001501F361B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001501F356F40, 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 0x000001501F366600, 16 bytes long.
 Data: <hv6 P           > 68 76 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001501F3666A0, 16 bytes long.
 Data: <@v6 P           > 40 76 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001501F360B80, 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 0x000001501F366F60, 16 bytes long.
 Data: < v6 P           > 18 76 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001501F3670A0, 16 bytes long.
 Data: <&#240;u6 P           > F0 75 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001501F366790, 16 bytes long.
 Data: <&#200;u6 P           > C8 75 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001501F366510, 16 bytes long.
 Data: <&#160;u6 P           > A0 75 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001501F365E80, 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 0x000001501F366C90, 16 bytes long.
 Data: <8 6 P           > 38 06 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001501F3608E0, 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 0x000001501F366CE0, 16 bytes long.
 Data: <  6 P           > 10 06 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001501F3671E0, 16 bytes long.
 Data: <&#232; 6 P           > E8 05 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001501F366C40, 16 bytes long.
 Data: <&#192; 6 P           > C0 05 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001501F366B00, 16 bytes long.
 Data: <  6 P           > 98 05 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001501F366A10, 16 bytes long.
 Data: <p 6 P           > 70 05 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001501F3663D0, 16 bytes long.
 Data: <H 6 P           > 48 05 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001501F360880, 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 0x000001501F366D30, 16 bytes long.
 Data: <  6 P           > 20 05 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001501F360520, 320 bytes long.
 Data: <0m6 P     6 P   > 30 6D 36 1F 50 01 00 00 80 08 36 1F 50 01 00 00 
{276} normal block at 0x000001501F366BF0, 16 bytes long.
 Data: < u6 P           > 80 75 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001501F366D80, 16 bytes long.
 Data: <Xu6 P           > 58 75 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001501F361120, 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 0x000001501F366650, 16 bytes long.
 Data: <0u6 P           > 30 75 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001501F3615A0, 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 0x000001501F366BA0, 16 bytes long.
 Data: <xt6 P           > 78 74 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001501F367140, 16 bytes long.
 Data: <Pt6 P           > 50 74 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001501F3664C0, 16 bytes long.
 Data: <(t6 P           > 28 74 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001501F3668D0, 16 bytes long.
 Data: < t6 P           > 00 74 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001501F3665B0, 16 bytes long.
 Data: <&#216;s6 P           > D8 73 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001501F366470, 16 bytes long.
 Data: <&#176;s6 P           > B0 73 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001501F366920, 16 bytes long.
 Data: <`_6 P           > 60 5F 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001501F365F60, 40 bytes long.
 Data: < i6 P    u !P   > 20 69 36 1F 50 01 00 00 90 75 03 21 50 01 00 00 
{262} normal block at 0x000001501F367280, 16 bytes long.
 Data: < s6 P           > 90 73 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001501F366FB0, 16 bytes long.
 Data: <hs6 P           > 68 73 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001501F360C40, 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 0x000001501F366380, 16 bytes long.
 Data: <@s6 P           > 40 73 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001501F367340, 992 bytes long.
 Data: < c6 P   @ 6 P   > 80 63 36 1F 50 01 00 00 40 0C 36 1F 50 01 00 00 
{94} normal block at 0x000001501F361360, 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 0x000001501F35BE30, 16 bytes long.
 Data: <&#240;^6 P           > F0 5E 36 1F 50 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001501F365EF0, 40 bytes long.
 Data: <0&#190;5 P   ` 6 P   > 30 BE 35 1F 50 01 00 00 60 13 36 1F 50 01 00 00 
{71} normal block at 0x000001501F35B750, 16 bytes long.
 Data: < &#234;&#237;&#182;&#247;           > 80 EA ED B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001501F35BE80, 16 bytes long.
 Data: <@&#233;&#237;&#182;&#247;           > 40 E9 ED B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001501F35B3E0, 16 bytes long.
 Data: <&#248;W&#234;&#182;&#247;           > F8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001501F35BD90, 16 bytes long.
 Data: <&#216;W&#234;&#182;&#247;           > D8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001501F35BD40, 16 bytes long.
 Data: <P &#234;&#182;&#247;           > 50 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001501F35B2A0, 16 bytes long.
 Data: <0 &#234;&#182;&#247;           > 30 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001501F35B6B0, 16 bytes long.
 Data: <&#224; &#234;&#182;&#247;           > E0 02 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001501F35B250, 16 bytes long.
 Data: <  &#234;&#182;&#247;           > 10 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001501F35BFC0, 16 bytes long.
 Data: <p &#234;&#182;&#247;           > 70 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001501F35B2F0, 16 bytes long.
 Data: < &#192;&#232;&#182;&#247;           > 18 C0 E8 B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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