Task 38636748

Name BACE_A10_A19_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND5709_0
Workunit 31584935
Created 29 Apr 2026, 9:50:29 UTC
Sent 29 Apr 2026, 9:50:36 UTC
Report deadline 4 May 2026, 9:50:36 UTC
Received 30 Apr 2026, 7:12:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651977
Run time 3 hours 58 min
CPU time 3 hours 50 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 654.39 MB
Peak swap size 13.06 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:31:33 (10356): wrapper (7.9.26016): starting
04:31:33 (10356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A19_0.pdb
QB_A10_A19_0.xml
QB_A10_A19.inpcrd
QB_A10_A19_input.yaml
QB_A10_A19.pdb
QB_A10_A19.prmtop
QB_A10_A19_sys.xml
run.bat
run.sh
04:31:34 (10356): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:31:34 (10356): 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:\BOINC\004\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 'c:\BOINC\004\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
09:11:15 (10356): C:/Windows/system32/cmd.exe exited; CPU time 13818.500000
09:11:15 (10356): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 508639081 bytes.
Dumping objects ->
{3835245} normal block at 0x000002CF4EF55F60, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835234} normal block at 0x000002CF50CB0CF0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835223} normal block at 0x000002CF50CB0AB0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835212} normal block at 0x000002CF50CB1B30, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835201} normal block at 0x000002CF50CB19B0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835170} normal block at 0x000002CF4EF565F0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835159} normal block at 0x000002CF4EF9E8C0, 140 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) : {3835156} normal block at 0x000002CF4EF4D4F0, 8 bytes long.
 Data: <  PO&#207;   > 00 00 50 4F CF 02 00 00 
{3834543} normal block at 0x000002CF4EF9ECD0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000002CF4EF4DC70, 8 bytes long.
 Data: < &#213;&#243;N&#207;   > 00 D5 F3 4E CF 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000002CF4EF40F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002CF4EF41DD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000002CF4EF54870, 16 bytes long.
 Data: < ^&#245;N&#207;           > 18 5E F5 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002CF4EF54AF0, 16 bytes long.
 Data: <&#240;]&#245;N&#207;           > F0 5D F5 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002CF4EF50450, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000002CF4EF550E0, 16 bytes long.
 Data: <&#200;]&#245;N&#207;           > C8 5D F5 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002CF4EF554F0, 16 bytes long.
 Data: <&#160;]&#245;N&#207;           > A0 5D F5 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002CF4EF547D0, 16 bytes long.
 Data: <x]&#245;N&#207;           > 78 5D F5 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002CF4EF54910, 16 bytes long.
 Data: <P]&#245;N&#207;           > 50 5D F5 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002CF4EF563C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000002CF4EF54780, 16 bytes long.
 Data: <8 &#244;N&#207;           > 38 05 F4 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002CF4EF50E70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000002CF4EF55310, 16 bytes long.
 Data: <  &#244;N&#207;           > 10 05 F4 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002CF4EF54820, 16 bytes long.
 Data: <&#232; &#244;N&#207;           > E8 04 F4 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002CF4EF55090, 16 bytes long.
 Data: <&#192; &#244;N&#207;           > C0 04 F4 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002CF4EF55450, 16 bytes long.
 Data: <  &#244;N&#207;           > 98 04 F4 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002CF4EF54B90, 16 bytes long.
 Data: <p &#244;N&#207;           > 70 04 F4 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002CF4EF54AA0, 16 bytes long.
 Data: <H &#244;N&#207;           > 48 04 F4 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002CF4EF50A50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000002CF4EF54D20, 16 bytes long.
 Data: <  &#244;N&#207;           > 20 04 F4 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002CF4EF40420, 320 bytes long.
 Data: < M&#245;N&#207;   P &#245;N&#207;   > 20 4D F5 4E CF 02 00 00 50 0A F5 4E CF 02 00 00 
{266} normal block at 0x000002CF4EF54BE0, 16 bytes long.
 Data: <0]&#245;N&#207;           > 30 5D F5 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002CF4EF554A0, 16 bytes long.
 Data: < ]&#245;N&#207;           > 08 5D F5 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002CF4EF503F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000002CF4EF54DC0, 16 bytes long.
 Data: <&#224;\&#245;N&#207;           > E0 5C F5 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002CF4EF50AB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000002CF4EF54CD0, 16 bytes long.
 Data: <(\&#245;N&#207;           > 28 5C F5 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002CF4EF54A00, 16 bytes long.
 Data: < \&#245;N&#207;           > 00 5C F5 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002CF4EF54F00, 16 bytes long.
 Data: <&#216;[&#245;N&#207;           > D8 5B F5 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002CF4EF54F50, 16 bytes long.
 Data: <&#176;[&#245;N&#207;           > B0 5B F5 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002CF4EF54C30, 16 bytes long.
 Data: < [&#245;N&#207;           > 88 5B F5 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002CF4EF55400, 16 bytes long.
 Data: <`[&#245;N&#207;           > 60 5B F5 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002CF4EF54B40, 16 bytes long.
 Data: < &#225;&#243;N&#207;           > 20 E1 F3 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002CF4EF3E120, 40 bytes long.
 Data: <@K&#245;N&#207;   &#240;e&#245;N&#207;   > 40 4B F5 4E CF 02 00 00 F0 65 F5 4E CF 02 00 00 
{252} normal block at 0x000002CF4EF549B0, 16 bytes long.
 Data: <@[&#245;N&#207;           > 40 5B F5 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002CF4EF551D0, 16 bytes long.
 Data: < [&#245;N&#207;           > 18 5B F5 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002CF4EF50DB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000002CF4EF553B0, 16 bytes long.
 Data: <&#240;Z&#245;N&#207;           > F0 5A F5 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000002CF4EF55AF0, 992 bytes long.
 Data: <&#176;S&#245;N&#207;   &#176; &#245;N&#207;   > B0 53 F5 4E CF 02 00 00 B0 0D F5 4E CF 02 00 00 
{84} normal block at 0x000002CF4EF51290, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000002CF4EF4D3B0, 16 bytes long.
 Data: <0&#218;&#243;N&#207;           > 30 DA F3 4E CF 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002CF4EF3DA30, 40 bytes long.
 Data: <&#176;&#211;&#244;N&#207;     &#245;N&#207;   > B0 D3 F4 4E CF 02 00 00 90 12 F5 4E CF 02 00 00 
{61} normal block at 0x000002CF4EF4D270, 16 bytes long.
 Data: < &#234;&#140;+&#246;           > 80 EA 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002CF4EF4D7C0, 16 bytes long.
 Data: <@&#233;&#140;+&#246;           > 40 E9 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002CF4EF4D540, 16 bytes long.
 Data: <&#248;W&#137;+&#246;           > F8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002CF4EF4D770, 16 bytes long.
 Data: <&#216;W&#137;+&#246;           > D8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002CF4EF4D720, 16 bytes long.
 Data: <P &#137;+&#246;           > 50 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002CF4EF4CF50, 16 bytes long.
 Data: <0 &#137;+&#246;           > 30 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002CF4EF4CFA0, 16 bytes long.
 Data: <&#224; &#137;+&#246;           > E0 02 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002CF4EF4D6D0, 16 bytes long.
 Data: <  &#137;+&#246;           > 10 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002CF4EF4D0E0, 16 bytes long.
 Data: <p &#137;+&#246;           > 70 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000002CF4EF4D310, 16 bytes long.
 Data: < &#192;&#135;+&#246;           > 18 C0 87 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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