Task 38637749

Name BACE_A07_A34_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND2625_0
Workunit 31585691
Created 29 Apr 2026, 20:11:10 UTC
Sent 29 Apr 2026, 20:11:26 UTC
Report deadline 4 May 2026, 20:11:26 UTC
Received 30 Apr 2026, 10:32:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638645
Run time 4 hours 38 min 57 sec
CPU time 4 hours 38 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,927.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 692.30 MB
Peak swap size 12.85 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
07:55:32 (18216): wrapper (7.9.26016): starting
07:55:32 (18216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A34_0.pdb
QB_A07_A34_0.xml
QB_A07_A34.inpcrd
QB_A07_A34_input.yaml
QB_A07_A34.pdb
QB_A07_A34.prmtop
QB_A07_A34_sys.xml
run.bat
run.sh
07:55:34 (18216): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:55:34 (18216): 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\16\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\16\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
12:29:25 (18216): C:/Windows/system32/cmd.exe exited; CPU time 16737.796875
12:29:25 (18216): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 224327113 bytes.
Dumping objects ->
{3835653} normal block at 0x000002299D445AC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835642} normal block at 0x000002299D4462A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835631} normal block at 0x000002299D445A50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835620} normal block at 0x000002299D445970, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835609} normal block at 0x000002299D4461C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835578} normal block at 0x000002299EF6AE40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x000002299D418F00, 200 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) : {3835564} normal block at 0x000002299D415D50, 8 bytes long.
 Data: <  &#216;&#158;)   > 00 00 D8 9E 29 02 00 00 
{3834735} normal block at 0x000002299D418CE0, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000002299D416110, 8 bytes long.
 Data: <&#192;V &#159;)   > C0 56 00 9F 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002299D4212C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002299D405B30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002299D422350, 16 bytes long.
 Data: <&#184;3B&#157;)           > B8 33 42 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002299D422210, 16 bytes long.
 Data: < 3B&#157;)           > 90 33 42 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002299D41CDA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002299D422990, 16 bytes long.
 Data: <h3B&#157;)           > 68 33 42 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002299D422940, 16 bytes long.
 Data: <@3B&#157;)           > 40 33 42 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002299D4220D0, 16 bytes long.
 Data: < 3B&#157;)           > 18 33 42 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002299D422300, 16 bytes long.
 Data: <&#240;2B&#157;)           > F0 32 42 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002299D41ACF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002299D4224E0, 16 bytes long.
 Data: <&#200;Z@&#157;)           > C8 5A 40 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002299D41CC20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002299D422D00, 16 bytes long.
 Data: <&#160;Z@&#157;)           > A0 5A 40 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002299D422D50, 16 bytes long.
 Data: <xZ@&#157;)           > 78 5A 40 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002299D422580, 16 bytes long.
 Data: <PZ@&#157;)           > 50 5A 40 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002299D4221C0, 16 bytes long.
 Data: <(Z@&#157;)           > 28 5A 40 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002299D422A80, 16 bytes long.
 Data: < Z@&#157;)           > 00 5A 40 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002299D422760, 16 bytes long.
 Data: <&#216;Y@&#157;)           > D8 59 40 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002299D41D1C0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x000002299D422CB0, 16 bytes long.
 Data: <&#176;Y@&#157;)           > B0 59 40 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002299D4059B0, 320 bytes long.
 Data: <&#176;,B&#157;)   &#192;&#209;A&#157;)   > B0 2C 42 9D 29 02 00 00 C0 D1 41 9D 29 02 00 00 
{268} normal block at 0x000002299D423020, 16 bytes long.
 Data: <&#208;2B&#157;)           > D0 32 42 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002299D4225D0, 16 bytes long.
 Data: <&#168;2B&#157;)           > A8 32 42 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002299D41D340, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002299D422FD0, 16 bytes long.
 Data: < 2B&#157;)           > 80 32 42 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002299D41D3A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002299D422490, 16 bytes long.
 Data: <&#200;1B&#157;)           > C8 31 42 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002299D422F30, 16 bytes long.
 Data: <&#160;1B&#157;)           > A0 31 42 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002299D422E90, 16 bytes long.
 Data: <x1B&#157;)           > 78 31 42 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002299D422120, 16 bytes long.
 Data: <P1B&#157;)           > 50 31 42 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002299D422F80, 16 bytes long.
 Data: <(1B&#157;)           > 28 31 42 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002299D4226C0, 16 bytes long.
 Data: < 1B&#157;)           > 00 31 42 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002299D4228A0, 16 bytes long.
 Data: <@&#174;A&#157;)           > 40 AE 41 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002299D41AE40, 40 bytes long.
 Data: <&#160;(B&#157;)   @&#174;&#246;&#158;)   > A0 28 42 9D 29 02 00 00 40 AE F6 9E 29 02 00 00 
{254} normal block at 0x000002299D422C60, 16 bytes long.
 Data: <&#224;0B&#157;)           > E0 30 42 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002299D4222B0, 16 bytes long.
 Data: <&#184;0B&#157;)           > B8 30 42 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002299D41CEC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002299D422440, 16 bytes long.
 Data: < 0B&#157;)           > 90 30 42 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002299D423090, 992 bytes long.
 Data: <@$B&#157;)   &#192;&#206;A&#157;)   > 40 24 42 9D 29 02 00 00 C0 CE 41 9D 29 02 00 00 
{86} normal block at 0x000002299D41D100, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002299D415DA0, 16 bytes long.
 Data: <&#208;&#173;A&#157;)           > D0 AD 41 9D 29 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002299D41ADD0, 40 bytes long.
 Data: <&#160;]A&#157;)    &#209;A&#157;)   > A0 5D 41 9D 29 02 00 00 00 D1 41 9D 29 02 00 00 
{63} normal block at 0x000002299D4160C0, 16 bytes long.
 Data: < &#234;,&#167;&#246;           > 80 EA 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002299D416020, 16 bytes long.
 Data: <@&#233;,&#167;&#246;           > 40 E9 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002299D415AD0, 16 bytes long.
 Data: <&#248;W)&#167;&#246;           > F8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002299D416390, 16 bytes long.
 Data: <&#216;W)&#167;&#246;           > D8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002299D415F80, 16 bytes long.
 Data: <P )&#167;&#246;           > 50 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002299D415B20, 16 bytes long.
 Data: <0 )&#167;&#246;           > 30 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002299D416070, 16 bytes long.
 Data: <&#224; )&#167;&#246;           > E0 02 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002299D4158F0, 16 bytes long.
 Data: <  )&#167;&#246;           > 10 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002299D415CB0, 16 bytes long.
 Data: <p )&#167;&#246;           > 70 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002299D415A80, 16 bytes long.
 Data: < &#192;'&#167;&#246;           > 18 C0 27 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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