Task 38638057

Name BACE_A14_A13_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND9128_0
Workunit 31585934
Created 30 Apr 2026, 0:25:58 UTC
Sent 30 Apr 2026, 0:26:10 UTC
Report deadline 5 May 2026, 0:26:10 UTC
Received 1 May 2026, 16:39:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652211
Run time 8 hours 5 min 25 sec
CPU time 6 hours 39 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,133.71 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 657.10 MB
Peak swap size 11.35 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:26:32 (14168): wrapper (7.9.26016): starting
09:27:17 (14168): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A13_0.pdb
QB_A14_A13_0.xml
QB_A14_A13.inpcrd
QB_A14_A13_input.yaml
QB_A14_A13.pdb
QB_A14_A13.prmtop
QB_A14_A13_sys.xml
run.bat
run.sh
09:27:36 (14168): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:27:36 (14168): 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\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:\Boinc\004\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
18:38:24 (14168): C:/Windows/system32/cmd.exe exited; CPU time 23967.171875
18:38:24 (14168): 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: 677346157 bytes.
Dumping objects ->
{3835217} normal block at 0x0000023FDA911100, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835206} normal block at 0x0000023FDAA54170, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835195} normal block at 0x0000023FDAA54F50, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835184} normal block at 0x0000023FDAA553D0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835173} normal block at 0x0000023FDAA549B0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835142} normal block at 0x0000023FDA910990, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835131} normal block at 0x0000023FDAA5B210, 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) : {3835127} normal block at 0x0000023FD8E56870, 8 bytes long.
 Data: <  &#226;&#216;?   > 00 00 E2 D8 3F 02 00 00 
{3834530} normal block at 0x0000023FDAA5AE00, 140 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 0x0000023FD8E56820, 8 bytes long.
 Data: <pj&#165;&#218;?   > 70 6A A5 DA 3F 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000023FD8E61120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023FD8E5C520, 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 0x0000023FD8E622F0, 16 bytes long.
 Data: < 8&#230;&#216;?           > 98 38 E6 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023FD8E621B0, 16 bytes long.
 Data: <p8&#230;&#216;?           > 70 38 E6 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023FD8E5D630, 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 0x0000023FD8E63060, 16 bytes long.
 Data: <H8&#230;&#216;?           > 48 38 E6 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023FD8E62E80, 16 bytes long.
 Data: < 8&#230;&#216;?           > 20 38 E6 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023FD8E62D90, 16 bytes long.
 Data: <&#248;7&#230;&#216;?           > F8 37 E6 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023FD8E62D40, 16 bytes long.
 Data: <&#208;7&#230;&#216;?           > D0 37 E6 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023FD8E5B3C0, 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 0x0000023FD8E63100, 16 bytes long.
 Data: <x&#180;&#228;&#216;?           > 78 B4 E4 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023FD8E5D2D0, 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 0x0000023FD8E62A70, 16 bytes long.
 Data: <P&#180;&#228;&#216;?           > 50 B4 E4 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023FD8E627F0, 16 bytes long.
 Data: <(&#180;&#228;&#216;?           > 28 B4 E4 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023FD8E62CF0, 16 bytes long.
 Data: < &#180;&#228;&#216;?           > 00 B4 E4 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023FD8E62E30, 16 bytes long.
 Data: <&#216;&#179;&#228;&#216;?           > D8 B3 E4 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023FD8E627A0, 16 bytes long.
 Data: <&#176;&#179;&#228;&#216;?           > B0 B3 E4 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023FD8E62890, 16 bytes long.
 Data: < &#179;&#228;&#216;?           > 88 B3 E4 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023FD8E5D750, 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 0x0000023FD8E62700, 16 bytes long.
 Data: <`&#179;&#228;&#216;?           > 60 B3 E4 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023FD8E4B360, 320 bytes long.
 Data: < '&#230;&#216;?   P&#215;&#229;&#216;?   > 00 27 E6 D8 3F 02 00 00 50 D7 E5 D8 3F 02 00 00 
{270} normal block at 0x0000023FD8E62FC0, 16 bytes long.
 Data: <&#176;7&#230;&#216;?           > B0 37 E6 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023FD8E62BB0, 16 bytes long.
 Data: < 7&#230;&#216;?           > 88 37 E6 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023FD8E5D1B0, 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 0x0000023FD8E62980, 16 bytes long.
 Data: <`7&#230;&#216;?           > 60 37 E6 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023FD8E5C910, 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 0x0000023FD8E62F70, 16 bytes long.
 Data: <&#168;6&#230;&#216;?           > A8 36 E6 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023FD8E622A0, 16 bytes long.
 Data: < 6&#230;&#216;?           > 80 36 E6 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023FD8E626B0, 16 bytes long.
 Data: <X6&#230;&#216;?           > 58 36 E6 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023FD8E62610, 16 bytes long.
 Data: <06&#230;&#216;?           > 30 36 E6 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023FD8E62B60, 16 bytes long.
 Data: < 6&#230;&#216;?           > 08 36 E6 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023FD8E62B10, 16 bytes long.
 Data: <&#224;5&#230;&#216;?           > E0 35 E6 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023FD8E62AC0, 16 bytes long.
 Data: < &#184;&#229;&#216;?           > 20 B8 E5 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023FD8E5B820, 40 bytes long.
 Data: <&#192;*&#230;&#216;?    	&#145;&#218;?   > C0 2A E6 D8 3F 02 00 00 90 09 91 DA 3F 02 00 00 
{256} normal block at 0x0000023FD8E62570, 16 bytes long.
 Data: <&#192;5&#230;&#216;?           > C0 35 E6 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023FD8E62A20, 16 bytes long.
 Data: < 5&#230;&#216;?           > 98 35 E6 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023FD8E5D450, 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 0x0000023FD8E62ED0, 16 bytes long.
 Data: <p5&#230;&#216;?           > 70 35 E6 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000023FD8E63570, 992 bytes long.
 Data: <&#208;.&#230;&#216;?   P&#212;&#229;&#216;?   > D0 2E E6 D8 3F 02 00 00 50 D4 E5 D8 3F 02 00 00 
{88} normal block at 0x0000023FD8E5D090, 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 0x0000023FD8E56780, 16 bytes long.
 Data: <@&#183;&#229;&#216;?           > 40 B7 E5 D8 3F 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000023FD8E5B740, 40 bytes long.
 Data: < g&#229;&#216;?    &#208;&#229;&#216;?   > 80 67 E5 D8 3F 02 00 00 90 D0 E5 D8 3F 02 00 00 
{65} normal block at 0x0000023FD8E56550, 16 bytes long.
 Data: < &#234;&#234; &#246;           > 80 EA EA 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023FD8E56FA0, 16 bytes long.
 Data: <@&#233;&#234; &#246;           > 40 E9 EA 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023FD8E565A0, 16 bytes long.
 Data: <&#248;W&#231; &#246;           > F8 57 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023FD8E56B90, 16 bytes long.
 Data: <&#216;W&#231; &#246;           > D8 57 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023FD8E56F00, 16 bytes long.
 Data: <P &#231; &#246;           > 50 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023FD8E56B40, 16 bytes long.
 Data: <0 &#231; &#246;           > 30 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023FD8E56D70, 16 bytes long.
 Data: <&#224; &#231; &#246;           > E0 02 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023FD8E56AA0, 16 bytes long.
 Data: <  &#231; &#246;           > 10 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023FD8E568C0, 16 bytes long.
 Data: <p &#231; &#246;           > 70 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023FD8E574A0, 16 bytes long.
 Data: < &#192;&#229; &#246;           > 18 C0 E5 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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