Task 38645156

Name BACE_A29_A10_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND9769_0
Workunit 31590198
Created 13 May 2026, 13:55:00 UTC
Sent 13 May 2026, 13:55:04 UTC
Report deadline 18 May 2026, 13:55:04 UTC
Received 14 May 2026, 5:03:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 13 hours 26 min 28 sec
CPU time 12 hours 43 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,172.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 578.00 MB
Peak swap size 3.60 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:39:46 (4792): wrapper (7.9.26016): starting
17:39:46 (4792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A10_0.pdb
QB_A29_A10_0.xml
QB_A29_A10.inpcrd
QB_A29_A10_input.yaml
QB_A29_A10.pdb
QB_A29_A10.prmtop
QB_A29_A10_sys.xml
run.bat
run.sh
17:39:51 (4792): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:39:51 (4792): 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\8\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\8\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
07:02:43 (4792): C:/Windows/system32/cmd.exe exited; CPU time 45792.734375
07:02:43 (4792): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 534605845 bytes.
Dumping objects ->
{3835133} normal block at 0x000001E5F3DF5E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835122} normal block at 0x000001E5F3DF69C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835111} normal block at 0x000001E5F3DF6020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835100} normal block at 0x000001E5F3DF68E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835089} normal block at 0x000001E5F3DF6640, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835058} normal block at 0x000001E5F59B5390, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x000001E5F3E1E9D0, 145 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) : {3835043} normal block at 0x000001E5F3DC7920, 8 bytes long.
 Data: <  v&#245;&#229;   > 00 00 76 F5 E5 01 00 00 
{3834495} normal block at 0x000001E5F3E1F120, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001E5F3DC8140, 8 bytes long.
 Data: <  &#161;&#245;&#229;   > 10 11 A1 F5 E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001E5F3DD3A20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E5F3DB60D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001E5F3DD25B0, 16 bytes long.
 Data: <&#168;6&#221;&#243;&#229;           > A8 36 DD F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E5F3DD2E70, 16 bytes long.
 Data: < 6&#221;&#243;&#229;           > 80 36 DD F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E5F3DCC280, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001E5F3DD2560, 16 bytes long.
 Data: <X6&#221;&#243;&#229;           > 58 36 DD F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E5F3DD2C90, 16 bytes long.
 Data: <06&#221;&#243;&#229;           > 30 36 DD F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E5F3DD2150, 16 bytes long.
 Data: < 6&#221;&#243;&#229;           > 08 36 DD F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E5F3DD2510, 16 bytes long.
 Data: <&#224;5&#221;&#243;&#229;           > E0 35 DD F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E5F3DCDFE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001E5F3DD2BF0, 16 bytes long.
 Data: <h`&#219;&#243;&#229;           > 68 60 DB F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E5F3DCCB80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001E5F3DD2BA0, 16 bytes long.
 Data: <@`&#219;&#243;&#229;           > 40 60 DB F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E5F3DD2B00, 16 bytes long.
 Data: < `&#219;&#243;&#229;           > 18 60 DB F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E5F3DD28D0, 16 bytes long.
 Data: <&#240;_&#219;&#243;&#229;           > F0 5F DB F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E5F3DD23D0, 16 bytes long.
 Data: <&#200;_&#219;&#243;&#229;           > C8 5F DB F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E5F3DD22E0, 16 bytes long.
 Data: <&#160;_&#219;&#243;&#229;           > A0 5F DB F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E5F3DD2790, 16 bytes long.
 Data: <x_&#219;&#243;&#229;           > 78 5F DB F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E5F3DCCAC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001E5F3DD2A10, 16 bytes long.
 Data: <P_&#219;&#243;&#229;           > 50 5F DB F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E5F3DB5F50, 320 bytes long.
 Data: < *&#221;&#243;&#229;   &#192;&#202;&#220;&#243;&#229;   > 10 2A DD F3 E5 01 00 00 C0 CA DC F3 E5 01 00 00 
{273} normal block at 0x000001E5F3DD2330, 16 bytes long.
 Data: <&#192;5&#221;&#243;&#229;           > C0 35 DD F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E5F3DD29C0, 16 bytes long.
 Data: < 5&#221;&#243;&#229;           > 98 35 DD F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E5F3DCCA60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001E5F3DD24C0, 16 bytes long.
 Data: <p5&#221;&#243;&#229;           > 70 35 DD F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E5F3DCC9A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001E5F3DD2A60, 16 bytes long.
 Data: <&#184;4&#221;&#243;&#229;           > B8 34 DD F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E5F3DD2EC0, 16 bytes long.
 Data: < 4&#221;&#243;&#229;           > 90 34 DD F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E5F3DD2970, 16 bytes long.
 Data: <h4&#221;&#243;&#229;           > 68 34 DD F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E5F3DD2740, 16 bytes long.
 Data: <@4&#221;&#243;&#229;           > 40 34 DD F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E5F3DD2470, 16 bytes long.
 Data: < 4&#221;&#243;&#229;           > 18 34 DD F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E5F3DD2CE0, 16 bytes long.
 Data: <&#240;3&#221;&#243;&#229;           > F0 33 DD F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E5F3DD2380, 16 bytes long.
 Data: <&#192;&#224;&#220;&#243;&#229;           > C0 E0 DC F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E5F3DCE0C0, 40 bytes long.
 Data: < #&#221;&#243;&#229;    S&#155;&#245;&#229;   > 80 23 DD F3 E5 01 00 00 90 53 9B F5 E5 01 00 00 
{259} normal block at 0x000001E5F3DD2880, 16 bytes long.
 Data: <&#208;3&#221;&#243;&#229;           > D0 33 DD F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E5F3DD2100, 16 bytes long.
 Data: <&#168;3&#221;&#243;&#229;           > A8 33 DD F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E5F3DCC580, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001E5F3DD2240, 16 bytes long.
 Data: < 3&#221;&#243;&#229;           > 80 33 DD F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E5F3DD3380, 992 bytes long.
 Data: <@"&#221;&#243;&#229;    &#197;&#220;&#243;&#229;   > 40 22 DD F3 E5 01 00 00 80 C5 DC F3 E5 01 00 00 
{91} normal block at 0x000001E5F3DCC400, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001E5F3DC8000, 16 bytes long.
 Data: < &#226;&#220;&#243;&#229;           > 80 E2 DC F3 E5 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001E5F3DCE280, 40 bytes long.
 Data: <  &#220;&#243;&#229;    &#196;&#220;&#243;&#229;   > 00 80 DC F3 E5 01 00 00 00 C4 DC F3 E5 01 00 00 
{68} normal block at 0x000001E5F3DC80A0, 16 bytes long.
 Data: < &#234;&#252;&#135;&#247;           > 80 EA FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E5F3DC72E0, 16 bytes long.
 Data: <@&#233;&#252;&#135;&#247;           > 40 E9 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E5F3DC7E70, 16 bytes long.
 Data: <&#248;W&#249;&#135;&#247;           > F8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E5F3DC71F0, 16 bytes long.
 Data: <&#216;W&#249;&#135;&#247;           > D8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E5F3DC80F0, 16 bytes long.
 Data: <P &#249;&#135;&#247;           > 50 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E5F3DC7830, 16 bytes long.
 Data: <0 &#249;&#135;&#247;           > 30 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E5F3DC77E0, 16 bytes long.
 Data: <&#224; &#249;&#135;&#247;           > E0 02 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E5F3DC7290, 16 bytes long.
 Data: <  &#249;&#135;&#247;           > 10 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E5F3DC7790, 16 bytes long.
 Data: <p &#249;&#135;&#247;           > 70 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E5F3DC7740, 16 bytes long.
 Data: < &#192;&#247;&#135;&#247;           > 18 C0 F7 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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