Task 38639192

Name BACE_A24_A14_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND7265_0
Workunit 31586817
Created 30 Apr 2026, 15:49:35 UTC
Sent 30 Apr 2026, 15:49:46 UTC
Report deadline 5 May 2026, 15:49:46 UTC
Received 1 May 2026, 0:44:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 2 hours 23 min 23 sec
CPU time 2 hours 23 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 652.31 MB
Peak swap size 6.88 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:22:36 (16584): wrapper (7.9.26016): starting
00:22:36 (16584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
run.bat
run.sh
00:22:37 (16584): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:22:37 (16584): 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\3\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\3\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
02:44:14 (16584): C:/Windows/system32/cmd.exe exited; CPU time 8603.890625
02:44:14 (16584): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 139920537 bytes.
Dumping objects ->
{3835229} normal block at 0x000001F0FDAA98A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001F0FDAA9750, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001F0FDAA9830, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835196} normal block at 0x000001F0FDAA9980, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000001F0FDAA99F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835154} normal block at 0x000001F0FF6D4A00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835143} normal block at 0x000001F0FDAEAFD0, 141 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) : {3835140} normal block at 0x000001F0FDA7E610, 8 bytes long.
 Data: <  &#228;&#253;&#240;   > 00 00 E4 FD F0 01 00 00 
{3834543} normal block at 0x000001F0FDAEB0A0, 141 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 0x000001F0FDA7E110, 8 bytes long.
 Data: <&#224;Os&#255;&#240;   > E0 4F 73 FF F0 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F0FDA714A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F0FDA728A0, 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 0x000001F0FDA86A30, 16 bytes long.
 Data: <&#248; &#168;&#253;&#240;           > F8 0E A8 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F0FDA86260, 16 bytes long.
 Data: <&#208; &#168;&#253;&#240;           > D0 0E A8 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F0FDA81670, 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 0x000001F0FDA867B0, 16 bytes long.
 Data: <&#168; &#168;&#253;&#240;           > A8 0E A8 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F0FDA86940, 16 bytes long.
 Data: <  &#168;&#253;&#240;           > 80 0E A8 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F0FDA868F0, 16 bytes long.
 Data: <X &#168;&#253;&#240;           > 58 0E A8 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F0FDA86CB0, 16 bytes long.
 Data: <0 &#168;&#253;&#240;           > 30 0E A8 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F0FDA80620, 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 0x000001F0FDA86C60, 16 bytes long.
 Data: <h&#183;&#166;&#253;&#240;           > 68 B7 A6 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F0FDA81AF0, 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 0x000001F0FDA86760, 16 bytes long.
 Data: <@&#183;&#166;&#253;&#240;           > 40 B7 A6 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F0FDA86710, 16 bytes long.
 Data: < &#183;&#166;&#253;&#240;           > 18 B7 A6 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F0FDA86EE0, 16 bytes long.
 Data: <&#240;&#182;&#166;&#253;&#240;           > F0 B6 A6 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F0FDA86490, 16 bytes long.
 Data: <&#200;&#182;&#166;&#253;&#240;           > C8 B6 A6 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F0FDA86440, 16 bytes long.
 Data: <&#160;&#182;&#166;&#253;&#240;           > A0 B6 A6 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F0FDA863A0, 16 bytes long.
 Data: <x&#182;&#166;&#253;&#240;           > 78 B6 A6 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F0FDA811F0, 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 0x000001F0FDA86530, 16 bytes long.
 Data: <P&#182;&#166;&#253;&#240;           > 50 B6 A6 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F0FDA6B650, 320 bytes long.
 Data: <0e&#168;&#253;&#240;   &#240; &#168;&#253;&#240;   > 30 65 A8 FD F0 01 00 00 F0 11 A8 FD F0 01 00 00 
{276} normal block at 0x000001F0FDA86E40, 16 bytes long.
 Data: <  &#168;&#253;&#240;           > 10 0E A8 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F0FDA86350, 16 bytes long.
 Data: <&#232; &#168;&#253;&#240;           > E8 0D A8 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F0FDA81FD0, 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 0x000001F0FDA863F0, 16 bytes long.
 Data: <&#192; &#168;&#253;&#240;           > C0 0D A8 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F0FDA81310, 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 0x000001F0FDA86A80, 16 bytes long.
 Data: <  &#168;&#253;&#240;           > 08 0D A8 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F0FDA86E90, 16 bytes long.
 Data: <&#224; &#168;&#253;&#240;           > E0 0C A8 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F0FDA86D00, 16 bytes long.
 Data: <&#184; &#168;&#253;&#240;           > B8 0C A8 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F0FDA86210, 16 bytes long.
 Data: <  &#168;&#253;&#240;           > 90 0C A8 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F0FDA866C0, 16 bytes long.
 Data: <h &#168;&#253;&#240;           > 68 0C A8 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F0FDA86670, 16 bytes long.
 Data: <@ &#168;&#253;&#240;           > 40 0C A8 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F0FDA86620, 16 bytes long.
 Data: <&#224; &#168;&#253;&#240;           > E0 00 A8 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F0FDA800E0, 40 bytes long.
 Data: < f&#168;&#253;&#240;    Jm&#255;&#240;   > 20 66 A8 FD F0 01 00 00 00 4A 6D FF F0 01 00 00 
{262} normal block at 0x000001F0FDA86C10, 16 bytes long.
 Data: <  &#168;&#253;&#240;           > 20 0C A8 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F0FDA861C0, 16 bytes long.
 Data: <&#248; &#168;&#253;&#240;           > F8 0B A8 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F0FDA81790, 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 0x000001F0FDA86850, 16 bytes long.
 Data: <&#208; &#168;&#253;&#240;           > D0 0B A8 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F0FDA80BD0, 992 bytes long.
 Data: <Ph&#168;&#253;&#240;     &#168;&#253;&#240;   > 50 68 A8 FD F0 01 00 00 90 17 A8 FD F0 01 00 00 
{94} normal block at 0x000001F0FDA81A30, 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 0x000001F0FDA7E340, 16 bytes long.
 Data: <&#192; &#168;&#253;&#240;           > C0 01 A8 FD F0 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001F0FDA801C0, 40 bytes long.
 Data: <@&#227;&#167;&#253;&#240;   0 &#168;&#253;&#240;   > 40 E3 A7 FD F0 01 00 00 30 1A A8 FD F0 01 00 00 
{71} normal block at 0x000001F0FDA7DDF0, 16 bytes long.
 Data: < &#234;&#182;G&#246;           > 80 EA B6 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F0FDA7DAD0, 16 bytes long.
 Data: <@&#233;&#182;G&#246;           > 40 E9 B6 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F0FDA7E070, 16 bytes long.
 Data: <&#248;W&#179;G&#246;           > F8 57 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F0FDA7E660, 16 bytes long.
 Data: <&#216;W&#179;G&#246;           > D8 57 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F0FDA7DDA0, 16 bytes long.
 Data: <P &#179;G&#246;           > 50 04 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F0FDA7DC10, 16 bytes long.
 Data: <0 &#179;G&#246;           > 30 04 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F0FDA7E4D0, 16 bytes long.
 Data: <&#224; &#179;G&#246;           > E0 02 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F0FDA7E430, 16 bytes long.
 Data: <  &#179;G&#246;           > 10 04 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F0FDA7E3E0, 16 bytes long.
 Data: <p &#179;G&#246;           > 70 04 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F0FDA7DCB0, 16 bytes long.
 Data: < &#192;&#177;G&#246;           > 18 C0 B1 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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