Task 38640954

Name BACE_A28_A31_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND5046_0
Workunit 31588223
Created 2 May 2026, 2:17:09 UTC
Sent 2 May 2026, 2:17:10 UTC
Report deadline 7 May 2026, 2:17:10 UTC
Received 2 May 2026, 6:36:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638645
Run time 3 hours 53 min 38 sec
CPU time 3 hours 53 min 38 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 679.05 MB
Peak swap size 12.83 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
04:43:58 (12336): wrapper (7.9.26016): starting
04:43:58 (12336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A31_0.pdb
QB_A28_A31_0.xml
QB_A28_A31.inpcrd
QB_A28_A31_input.yaml
QB_A28_A31.pdb
QB_A28_A31.prmtop
QB_A28_A31_sys.xml
run.bat
run.sh
04:44:00 (12336): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:44:00 (12336): 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\17\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\17\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
08:33:56 (12336): C:/Windows/system32/cmd.exe exited; CPU time 14018.203125
08:33:56 (12336): 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: 190038899 bytes.
Dumping objects ->
{3835653} normal block at 0x0000018758A157A0, 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 0x0000018758A15730, 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 0x0000018758A155E0, 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 0x0000018758A15110, 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 0x0000018758A159D0, 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 0x000001875A64D090, 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 0x00000187589E9A30, 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 0x00000187589E63A0, 8 bytes long.
 Data: <  &#148;X&#135;   > 00 00 94 58 87 01 00 00 
{3834735} normal block at 0x00000187589EA090, 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 0x00000187589E56D0, 8 bytes long.
 Data: <&#192; &#171;X&#135;   > C0 FF AB 58 87 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000187589F0DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000187589D5B30, 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 0x00000187589F2A50, 16 bytes long.
 Data: <&#216;.&#159;X&#135;           > D8 2E 9F 58 87 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000187589F22D0, 16 bytes long.
 Data: <&#176;.&#159;X&#135;           > B0 2E 9F 58 87 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000187589E6BF0, 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 0x00000187589F1DD0, 16 bytes long.
 Data: < .&#159;X&#135;           > 88 2E 9F 58 87 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000187589F1E70, 16 bytes long.
 Data: <`.&#159;X&#135;           > 60 2E 9F 58 87 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000187589F29B0, 16 bytes long.
 Data: <8.&#159;X&#135;           > 38 2E 9F 58 87 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000187589F2320, 16 bytes long.
 Data: < .&#159;X&#135;           > 10 2E 9F 58 87 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000187589EB970, 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 0x00000187589F1F10, 16 bytes long.
 Data: <&#200;Z&#157;X&#135;           > C8 5A 9D 58 87 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000187589E6B30, 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 0x00000187589F1D30, 16 bytes long.
 Data: <&#160;Z&#157;X&#135;           > A0 5A 9D 58 87 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000187589F2690, 16 bytes long.
 Data: <xZ&#157;X&#135;           > 78 5A 9D 58 87 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000187589F2960, 16 bytes long.
 Data: <PZ&#157;X&#135;           > 50 5A 9D 58 87 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000187589F1EC0, 16 bytes long.
 Data: <(Z&#157;X&#135;           > 28 5A 9D 58 87 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000187589F1BF0, 16 bytes long.
 Data: < Z&#157;X&#135;           > 00 5A 9D 58 87 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000187589F20F0, 16 bytes long.
 Data: <&#216;Y&#157;X&#135;           > D8 59 9D 58 87 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000187589E70D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000187589F28C0, 16 bytes long.
 Data: <&#176;Y&#157;X&#135;           > B0 59 9D 58 87 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000187589D59B0, 320 bytes long.
 Data: <&#192;(&#159;X&#135;   &#208;p&#158;X&#135;   > C0 28 9F 58 87 01 00 00 D0 70 9E 58 87 01 00 00 
{268} normal block at 0x00000187589F2410, 16 bytes long.
 Data: <&#240;-&#159;X&#135;           > F0 2D 9F 58 87 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000187589F2820, 16 bytes long.
 Data: <&#200;-&#159;X&#135;           > C8 2D 9F 58 87 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000187589E6A70, 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 0x00000187589F2280, 16 bytes long.
 Data: <&#160;-&#159;X&#135;           > A0 2D 9F 58 87 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000187589E7490, 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 0x00000187589F2230, 16 bytes long.
 Data: <&#232;,&#159;X&#135;           > E8 2C 9F 58 87 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000187589F2B40, 16 bytes long.
 Data: <&#192;,&#159;X&#135;           > C0 2C 9F 58 87 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000187589F1C40, 16 bytes long.
 Data: < ,&#159;X&#135;           > 98 2C 9F 58 87 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000187589F2910, 16 bytes long.
 Data: <p,&#159;X&#135;           > 70 2C 9F 58 87 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000187589F2870, 16 bytes long.
 Data: <H,&#159;X&#135;           > 48 2C 9F 58 87 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000187589F2730, 16 bytes long.
 Data: < ,&#159;X&#135;           > 20 2C 9F 58 87 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000187589F2640, 16 bytes long.
 Data: < &#181;&#158;X&#135;           > 80 B5 9E 58 87 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000187589EB580, 40 bytes long.
 Data: <@&&#159;X&#135;    &#208;dZ&#135;   > 40 26 9F 58 87 01 00 00 90 D0 64 5A 87 01 00 00 
{254} normal block at 0x00000187589F23C0, 16 bytes long.
 Data: < ,&#159;X&#135;           > 00 2C 9F 58 87 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000187589F1CE0, 16 bytes long.
 Data: <&#216;+&#159;X&#135;           > D8 2B 9F 58 87 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000187589E6C50, 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 0x00000187589F1D80, 16 bytes long.
 Data: <&#176;+&#159;X&#135;           > B0 2B 9F 58 87 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000187589F2BB0, 992 bytes long.
 Data: <  &#159;X&#135;   Pl&#158;X&#135;   > 80 1D 9F 58 87 01 00 00 50 6C 9E 58 87 01 00 00 
{86} normal block at 0x00000187589E7430, 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 0x00000187589E5860, 16 bytes long.
 Data: <&#160;&#180;&#158;X&#135;           > A0 B4 9E 58 87 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000187589EB4A0, 40 bytes long.
 Data: <`X&#158;X&#135;   0t&#158;X&#135;   > 60 58 9E 58 87 01 00 00 30 74 9E 58 87 01 00 00 
{63} normal block at 0x00000187589E6030, 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 0x00000187589E5D10, 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 0x00000187589E5F90, 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 0x00000187589E6350, 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 0x00000187589E6300, 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 0x00000187589E5810, 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 0x00000187589E5770, 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 0x00000187589E59A0, 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 0x00000187589E5720, 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 0x00000187589E6170, 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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