Task 38635162

Name BACE_A32_A11_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-0-6-RND3216_0
Workunit 31583637
Created 28 Apr 2026, 12:52:38 UTC
Sent 28 Apr 2026, 12:56:51 UTC
Report deadline 3 May 2026, 12:56:51 UTC
Received 29 Apr 2026, 11:25:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 514581
Run time 6 hours 15 min 57 sec
CPU time 6 hours 4 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,160.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 648.22 MB
Peak swap size 12.67 GB
Peak disk usage 4.36 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
02:38:54 (39856): wrapper (7.9.26016): starting
02:38:54 (39856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A11_0.pdb
QB_A32_A11_0.xml
QB_A32_A11.inpcrd
QB_A32_A11_input.yaml
QB_A32_A11.pdb
QB_A32_A11.prmtop
QB_A32_A11_sys.xml
run.bat
run.sh
02:38:55 (39856): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:38:55 (39856): 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\1\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\1\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835536} normal block at 0x000001518AEBFB40, 8 bytes long.
 Data: <  - Q   > 00 00 2D 8B 51 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000001518CB5E990, 1080 bytes long.
 Data: < h              > 1C 68 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001518AEB2E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:10:31 (20992): wrapper (7.9.26016): starting
07:10:31 (20992): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
13:24:02 (20992): C:/Windows/system32/cmd.exe exited; CPU time 21868.046875
13:24:02 (20992): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 422046289 bytes.
Dumping objects ->
{3850308} normal block at 0x000002B29352E8E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850297} normal block at 0x000002B29352E800, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850286} normal block at 0x000002B2917A6A30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850275} normal block at 0x000002B2917A6950, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850264} normal block at 0x000002B2917A6800, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850233} normal block at 0x000002B29357AAE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850222} normal block at 0x000002B29358D7A0, 85 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) : {3850219} normal block at 0x000002B29179E4D0, 8 bytes long.
 Data: <  &#228;&#145;    > 00 00 E4 91 B2 02 00 00 
{3849399} normal block at 0x000002B29358D840, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848648} normal block at 0x000002B29179E020, 8 bytes long.
 Data: < Jz&#145;    > 20 4A 7A 91 B2 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002B291791430, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002B291792140, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002B2917A7A20, 16 bytes long.
 Data: < &#130;z&#145;            > 18 82 7A 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002B2917A79D0, 16 bytes long.
 Data: <&#240; z&#145;            > F0 81 7A 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B29179F980, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002B2917A70C0, 16 bytes long.
 Data: <&#200; z&#145;            > C8 81 7A 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B2917A7430, 16 bytes long.
 Data: <&#160; z&#145;            > A0 81 7A 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B2917A73E0, 16 bytes long.
 Data: <x z&#145;            > 78 81 7A 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B2917A7E30, 16 bytes long.
 Data: <P z&#145;            > 50 81 7A 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B2917A6C60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002B2917A7CA0, 16 bytes long.
 Data: <x&#242;x&#145;            > 78 F2 78 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B29179FB60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002B2917A7390, 16 bytes long.
 Data: <P&#242;x&#145;            > 50 F2 78 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B2917A7610, 16 bytes long.
 Data: <(&#242;x&#145;            > 28 F2 78 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B2917A7520, 16 bytes long.
 Data: < &#242;x&#145;            > 00 F2 78 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B2917A7840, 16 bytes long.
 Data: <&#216;&#241;x&#145;            > D8 F1 78 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B2917A77F0, 16 bytes long.
 Data: <&#176;&#241;x&#145;            > B0 F1 78 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B2917A76B0, 16 bytes long.
 Data: < &#241;x&#145;            > 88 F1 78 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B29179FE60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002B2917A7480, 16 bytes long.
 Data: <`&#241;x&#145;            > 60 F1 78 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B29178F160, 320 bytes long.
 Data: < tz&#145;    `&#254;y&#145;    > 80 74 7A 91 B2 02 00 00 60 FE 79 91 B2 02 00 00 
{278} normal block at 0x000002B2917A7980, 16 bytes long.
 Data: <0 z&#145;            > 30 81 7A 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B2917A7340, 16 bytes long.
 Data: <  z&#145;            > 08 81 7A 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B2917A0040, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002B2917A7070, 16 bytes long.
 Data: <&#224; z&#145;            > E0 80 7A 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B29179FDA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002B2917A72F0, 16 bytes long.
 Data: <( z&#145;            > 28 80 7A 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B2917A77A0, 16 bytes long.
 Data: <  z&#145;            > 00 80 7A 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B2917A7020, 16 bytes long.
 Data: <&#216; z&#145;            > D8 7F 7A 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B2917A74D0, 16 bytes long.
 Data: <&#176; z&#145;            > B0 7F 7A 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B2917A72A0, 16 bytes long.
 Data: <  z&#145;            > 88 7F 7A 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B2917A7570, 16 bytes long.
 Data: <` z&#145;            > 60 7F 7A 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B2917A6F80, 16 bytes long.
 Data: < kz&#145;            > 80 6B 7A 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B2917A6B80, 40 bytes long.
 Data: < oz&#145;    &#224;&#170;W&#147;    > 80 6F 7A 91 B2 02 00 00 E0 AA 57 93 B2 02 00 00 
{264} normal block at 0x000002B2917A7C50, 16 bytes long.
 Data: <@ z&#145;            > 40 7F 7A 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B2917A7750, 16 bytes long.
 Data: <  z&#145;            > 18 7F 7A 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B29179FCE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002B2917A7700, 16 bytes long.
 Data: <&#240;~z&#145;            > F0 7E 7A 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B2917A7EF0, 992 bytes long.
 Data: < wz&#145;    &#224;&#252;y&#145;    > 00 77 7A 91 B2 02 00 00 E0 FC 79 91 B2 02 00 00 
{96} normal block at 0x000002B29179FD40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002B29179E160, 16 bytes long.
 Data: <&#240;,y&#145;            > F0 2C 79 91 B2 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002B291792CF0, 40 bytes long.
 Data: <`&#225;y&#145;    @&#253;y&#145;    > 60 E1 79 91 B2 02 00 00 40 FD 79 91 B2 02 00 00 
{73} normal block at 0x000002B29179D6C0, 16 bytes long.
 Data: < &#234;&#167; &#247;           > 80 EA A7 02 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002B29179D670, 16 bytes long.
 Data: <@&#233;&#167; &#247;           > 40 E9 A7 02 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B29179E2F0, 16 bytes long.
 Data: <&#248;W&#164; &#247;           > F8 57 A4 02 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B29179DDF0, 16 bytes long.
 Data: <&#216;W&#164; &#247;           > D8 57 A4 02 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B29179DB70, 16 bytes long.
 Data: <P &#164; &#247;           > 50 04 A4 02 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B29179E390, 16 bytes long.
 Data: <0 &#164; &#247;           > 30 04 A4 02 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B29179DCB0, 16 bytes long.
 Data: <&#224; &#164; &#247;           > E0 02 A4 02 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B29179E2A0, 16 bytes long.
 Data: <  &#164; &#247;           > 10 04 A4 02 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B29179DFD0, 16 bytes long.
 Data: <p &#164; &#247;           > 70 04 A4 02 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B29179DF80, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 A2 02 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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