Task 38640601

Name BACE_A15_A17_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND8906_0
Workunit 31587931
Created 1 May 2026, 17:29:01 UTC
Sent 1 May 2026, 17:29:03 UTC
Report deadline 6 May 2026, 17:29:03 UTC
Received 3 May 2026, 5:37:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 575758
Run time 20 hours 41 min 21 sec
CPU time 17 hours 58 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,070.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 676.77 MB
Peak swap size 5.20 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:54:19 (13092): wrapper (7.9.26016): starting
09:54:19 (13092): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A17_0.pdb
QB_A15_A17_0.xml
QB_A15_A17.inpcrd
QB_A15_A17_input.yaml
QB_A15_A17.pdb
QB_A15_A17.prmtop
QB_A15_A17_sys.xml
run.bat
run.sh
09:54:29 (13092): Library/usr/bin/tar.exe exited; CPU time 0.140625
09:54:29 (13092): 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\10\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\10\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
07:34:55 (13092): C:/Windows/system32/cmd.exe exited; CPU time 64725.296875
07:34:55 (13092): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1447762445 bytes.
Dumping objects ->
{3835451} normal block at 0x000001CE0EA48D80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x000001CE0EA49B80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835429} normal block at 0x000001CE0EA48D10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835418} normal block at 0x000001CE0EA48CA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835407} normal block at 0x000001CE0EA49090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835376} normal block at 0x000001CE10716FE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835363} normal block at 0x000001CE0EA1DAF0, 8 bytes long.
 Data: <  &#233; &#206;   > 00 00 E9 0E CE 01 00 00 
{3833973} normal block at 0x000001CE0EA1D960, 8 bytes long.
 Data: <&#224;&#220;&#160; &#206;   > E0 DC A0 0E CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001CE0EA11250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001CE0EA125C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001CE0EA26380, 16 bytes long.
 Data: <&#216;j&#162; &#206;           > D8 6A A2 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001CE0EA26420, 16 bytes long.
 Data: <&#176;j&#162; &#206;           > B0 6A A2 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001CE0EA200C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001CE0EA25F70, 16 bytes long.
 Data: < j&#162; &#206;           > 88 6A A2 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CE0EA263D0, 16 bytes long.
 Data: <`j&#162; &#206;           > 60 6A A2 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CE0EA25C00, 16 bytes long.
 Data: <8j&#162; &#206;           > 38 6A A2 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CE0EA25F20, 16 bytes long.
 Data: < j&#162; &#206;           > 10 6A A2 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CE0EA23D60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001CE0EA265B0, 16 bytes long.
 Data: < -&#161; &#206;           > 08 2D A1 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CE0EA204E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001CE0EA25890, 16 bytes long.
 Data: <&#224;,&#161; &#206;           > E0 2C A1 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CE0EA25BB0, 16 bytes long.
 Data: <&#184;,&#161; &#206;           > B8 2C A1 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CE0EA26290, 16 bytes long.
 Data: < ,&#161; &#206;           > 90 2C A1 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CE0EA25A70, 16 bytes long.
 Data: <h,&#161; &#206;           > 68 2C A1 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CE0EA261F0, 16 bytes long.
 Data: <@,&#161; &#206;           > 40 2C A1 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CE0EA26600, 16 bytes long.
 Data: < ,&#161; &#206;           > 18 2C A1 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CE0EA203C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001CE0EA25CA0, 16 bytes long.
 Data: <&#240;+&#161; &#206;           > F0 2B A1 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CE0EA12BF0, 320 bytes long.
 Data: <&#160;\&#162; &#206;   &#192; &#162; &#206;   > A0 5C A2 0E CE 01 00 00 C0 03 A2 0E CE 01 00 00 
{282} normal block at 0x000001CE0EA25A20, 16 bytes long.
 Data: <&#240;i&#162; &#206;           > F0 69 A2 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CE0EA25B60, 16 bytes long.
 Data: <&#200;i&#162; &#206;           > C8 69 A2 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CE0EA20300, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001CE0EA26240, 16 bytes long.
 Data: <&#160;i&#162; &#206;           > A0 69 A2 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CE0EA201E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001CE0EA26150, 16 bytes long.
 Data: <&#232;h&#162; &#206;           > E8 68 A2 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CE0EA25B10, 16 bytes long.
 Data: <&#192;h&#162; &#206;           > C0 68 A2 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CE0EA26510, 16 bytes long.
 Data: < h&#162; &#206;           > 98 68 A2 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CE0EA26100, 16 bytes long.
 Data: <ph&#162; &#206;           > 70 68 A2 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CE0EA261A0, 16 bytes long.
 Data: <Hh&#162; &#206;           > 48 68 A2 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CE0EA25930, 16 bytes long.
 Data: < h&#162; &#206;           > 20 68 A2 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CE0EA25ED0, 16 bytes long.
 Data: <&#160;B&#162; &#206;           > A0 42 A2 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CE0EA242A0, 40 bytes long.
 Data: <&#208;^&#162; &#206;   &#224;oq &#206;   > D0 5E A2 0E CE 01 00 00 E0 6F 71 10 CE 01 00 00 
{268} normal block at 0x000001CE0EA260B0, 16 bytes long.
 Data: < h&#162; &#206;           > 00 68 A2 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CE0EA25E80, 16 bytes long.
 Data: <&#216;g&#162; &#206;           > D8 67 A2 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CE0EA1F820, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001CE0EA257F0, 16 bytes long.
 Data: <&#176;g&#162; &#206;           > B0 67 A2 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CE0EA267B0, 992 bytes long.
 Data: <&#240;W&#162; &#206;    &#248;&#161; &#206;   > F0 57 A2 0E CE 01 00 00 20 F8 A1 0E CE 01 00 00 
{100} normal block at 0x000001CE0EA1FE80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001CE0EA1D820, 16 bytes long.
 Data: < @&#162; &#206;           > 00 40 A2 0E CE 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001CE0EA24000, 40 bytes long.
 Data: < &#216;&#161; &#206;    &#254;&#161; &#206;   > 20 D8 A1 0E CE 01 00 00 80 FE A1 0E CE 01 00 00 
{77} normal block at 0x000001CE0EA1D7D0, 16 bytes long.
 Data: < &#234; #&#247;           > 80 EA 0B 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001CE0EA1D410, 16 bytes long.
 Data: <@&#233; #&#247;           > 40 E9 0B 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001CE0EA1D780, 16 bytes long.
 Data: <&#248;W #&#247;           > F8 57 08 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001CE0EA1DC80, 16 bytes long.
 Data: <&#216;W #&#247;           > D8 57 08 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001CE0EA1D730, 16 bytes long.
 Data: <P  #&#247;           > 50 04 08 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CE0EA1DD20, 16 bytes long.
 Data: <0  #&#247;           > 30 04 08 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CE0EA1E1D0, 16 bytes long.
 Data: <&#224;  #&#247;           > E0 02 08 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CE0EA1DFA0, 16 bytes long.
 Data: <   #&#247;           > 10 04 08 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CE0EA1D870, 16 bytes long.
 Data: <p  #&#247;           > 70 04 08 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CE0EA1D640, 16 bytes long.
 Data: < &#192; #&#247;           > 18 C0 06 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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