Task 38642015

Name BACE_A04_A35_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-1-6-RND4777_2
Workunit 31584397
Created 3 May 2026, 23:12:34 UTC
Sent 3 May 2026, 23:12:41 UTC
Report deadline 8 May 2026, 23:12:41 UTC
Received 6 May 2026, 16:48:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627029
Run time 5 hours 12 min 56 sec
CPU time 4 hours 53 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,318.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 563.68 MB
Peak swap size 2.22 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:54:26 (55476): wrapper (7.9.26016): starting
16:54:26 (55476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A35_0.pdb
QB_A04_A35_0.xml
QB_A04_A35.inpcrd
QB_A04_A35_input.yaml
QB_A04_A35.pdb
QB_A04_A35.prmtop
QB_A04_A35_sys.xml
run.bat
run.sh
16:54:54 (55476): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:54:54 (55476): 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\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:\ProgramData\BOINC\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
22:11:52 (55476): C:/Windows/system32/cmd.exe exited; CPU time 17605.187500
22:11:52 (55476): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 316430905 bytes.
Dumping objects ->
{3835265} normal block at 0x000001BD547C78D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001BD547C7550, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000001BD547C6E50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835232} normal block at 0x000001BD547C6DE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000001BD547C7080, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835190} normal block at 0x000001BD56546F00, 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) : {3835176} normal block at 0x000001BD5479C7F0, 8 bytes long.
 Data: <  pT&#189;   > 00 00 70 54 BD 01 00 00 
{3834033} normal block at 0x000001BD5479C890, 8 bytes long.
 Data: <0&#174;|T&#189;   > 30 AE 7C 54 BD 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001BD547A15C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BD5478DF00, 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 0x000001BD547973A0, 16 bytes long.
 Data: <&#184;:zT&#189;           > B8 3A 7A 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BD54797440, 16 bytes long.
 Data: < :zT&#189;           > 90 3A 7A 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BD5479E2C0, 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 0x000001BD54797260, 16 bytes long.
 Data: <h:zT&#189;           > 68 3A 7A 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BD54797210, 16 bytes long.
 Data: <@:zT&#189;           > 40 3A 7A 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BD547971C0, 16 bytes long.
 Data: < :zT&#189;           > 18 3A 7A 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BD547979E0, 16 bytes long.
 Data: <&#240;9zT&#189;           > F0 39 7A 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BD5479BCF0, 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 0x000001BD547972B0, 16 bytes long.
 Data: < ^xT&#189;           > 98 5E 78 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BD5479D600, 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 0x000001BD54797300, 16 bytes long.
 Data: <p^xT&#189;           > 70 5E 78 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BD54797940, 16 bytes long.
 Data: <H^xT&#189;           > 48 5E 78 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BD54797A80, 16 bytes long.
 Data: < ^xT&#189;           > 20 5E 78 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BD54797120, 16 bytes long.
 Data: <&#248;]xT&#189;           > F8 5D 78 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BD5479C3E0, 16 bytes long.
 Data: <&#208;]xT&#189;           > D0 5D 78 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BD5479C340, 16 bytes long.
 Data: <&#168;]xT&#189;           > A8 5D 78 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BD5479DF60, 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 0x000001BD5479CA70, 16 bytes long.
 Data: < ]xT&#189;           > 80 5D 78 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BD54785D80, 320 bytes long.
 Data: <p&#202;yT&#189;   `&#223;yT&#189;   > 70 CA 79 54 BD 01 00 00 60 DF 79 54 BD 01 00 00 
{270} normal block at 0x000001BD5479CA20, 16 bytes long.
 Data: <&#208;9zT&#189;           > D0 39 7A 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BD5479C980, 16 bytes long.
 Data: <&#168;9zT&#189;           > A8 39 7A 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BD5479D960, 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 0x000001BD5479C430, 16 bytes long.
 Data: < 9zT&#189;           > 80 39 7A 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BD5479DE40, 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 0x000001BD5479C8E0, 16 bytes long.
 Data: <&#200;8zT&#189;           > C8 38 7A 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BD5479C9D0, 16 bytes long.
 Data: <&#160;8zT&#189;           > A0 38 7A 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BD5479C570, 16 bytes long.
 Data: <x8zT&#189;           > 78 38 7A 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BD5479C750, 16 bytes long.
 Data: <P8zT&#189;           > 50 38 7A 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BD5479C520, 16 bytes long.
 Data: <(8zT&#189;           > 28 38 7A 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BD5479C4D0, 16 bytes long.
 Data: < 8zT&#189;           > 00 38 7A 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BD5479C840, 16 bytes long.
 Data: <&#192;&#193;yT&#189;           > C0 C1 79 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BD5479C1C0, 40 bytes long.
 Data: <@&#200;yT&#189;    oTV&#189;   > 40 C8 79 54 BD 01 00 00 00 6F 54 56 BD 01 00 00 
{256} normal block at 0x000001BD5479C660, 16 bytes long.
 Data: <&#224;7zT&#189;           > E0 37 7A 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001BD5479C480, 16 bytes long.
 Data: <&#184;7zT&#189;           > B8 37 7A 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001BD5479D8A0, 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 0x000001BD5479C5C0, 16 bytes long.
 Data: < 7zT&#189;           > 90 37 7A 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001BD547A3790, 992 bytes long.
 Data: <&#192;&#197;yT&#189;   &#160;&#216;yT&#189;   > C0 C5 79 54 BD 01 00 00 A0 D8 79 54 BD 01 00 00 
{88} normal block at 0x000001BD5479DF00, 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 0x000001BD54797670, 16 bytes long.
 Data: <@&#190;yT&#189;           > 40 BE 79 54 BD 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001BD5479BE40, 40 bytes long.
 Data: <pvyT&#189;    &#223;yT&#189;   > 70 76 79 54 BD 01 00 00 00 DF 79 54 BD 01 00 00 
{63} normal block at 0x000001BD54797CB0, 16 bytes long.
 Data: < &#234;&#184;u&#246;           > 80 EA B8 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BD54797AD0, 16 bytes long.
 Data: <@&#233;&#184;u&#246;           > 40 E9 B8 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BD547973F0, 16 bytes long.
 Data: <&#248;W&#181;u&#246;           > F8 57 B5 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BD54797D00, 16 bytes long.
 Data: <&#216;W&#181;u&#246;           > D8 57 B5 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BD54796F90, 16 bytes long.
 Data: <P &#181;u&#246;           > 50 04 B5 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BD54797030, 16 bytes long.
 Data: <0 &#181;u&#246;           > 30 04 B5 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BD54797DA0, 16 bytes long.
 Data: <&#224; &#181;u&#246;           > E0 02 B5 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001BD54797BC0, 16 bytes long.
 Data: <  &#181;u&#246;           > 10 04 B5 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001BD54797530, 16 bytes long.
 Data: <p &#181;u&#246;           > 70 04 B5 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001BD547974E0, 16 bytes long.
 Data: < &#192;&#179;u&#246;           > 18 C0 B3 75 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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