Task 38644325

Name BACE_A06_A11_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND1501_0
Workunit 31589996
Created 8 May 2026, 12:50:22 UTC
Sent 8 May 2026, 12:50:26 UTC
Report deadline 13 May 2026, 12:50:26 UTC
Received 9 May 2026, 2:35:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650754
Run time 13 hours 45 min 17 sec
CPU time 13 hours 52 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,336.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 632.31 MB
Peak swap size 9.73 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:53:40 (2104): wrapper (7.9.26016): starting
13:53:40 (2104): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A11_0.pdb
QB_A06_A11_0.xml
QB_A06_A11.inpcrd
QB_A06_A11_input.yaml
QB_A06_A11.pdb
QB_A06_A11.prmtop
QB_A06_A11_sys.xml
run.bat
run.sh
13:53:41 (2104): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:53:41 (2104): 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:\BOINCdata\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:\BOINCdata\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.
tar: run.log: file changed as we read it
03:31:37 (2104): C:/Windows/system32/cmd.exe exited; CPU time 49921.875000
03:31:37 (2104): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 528127279 bytes.
Dumping objects ->
{3835229} normal block at 0x0000020326026840, 48 bytes long.
 Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835218} normal block at 0x0000020327D725F0, 32 bytes long.
 Data: <HOME=C:\BOINCdat> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835207} normal block at 0x0000020327D73550, 32 bytes long.
 Data: <TMP=C:\BOINCdata> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 61 
{3835196} normal block at 0x0000020327D73730, 32 bytes long.
 Data: <TEMP=C:\BOINCdat> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835185} normal block at 0x0000020327D735B0, 32 bytes long.
 Data: <TMPDIR=C:\BOINCd> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 64 
{3835154} normal block at 0x0000020326025A40, 48 bytes long.
 Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835143} normal block at 0x0000020326065D20, 180 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) : {3835140} normal block at 0x0000020325FF6520, 8 bytes long.
 Data: <  &#193;'    > 00 00 C1 27 03 02 00 00 
{3834543} normal block at 0x00000203260654B0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000020325FF6DE0, 8 bytes long.
 Data: < t&#211;'    > 20 74 D3 27 03 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000020325FFC320, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020325FE5A40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000203260023F0, 16 bytes long.
 Data: < 8 &            > 08 38 00 26 03 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020326003070, 16 bytes long.
 Data: <&#224;7 &            > E0 37 00 26 03 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020325FFE350, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000020326002120, 16 bytes long.
 Data: <&#184;7 &            > B8 37 00 26 03 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020326002E90, 16 bytes long.
 Data: < 7 &            > 90 37 00 26 03 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020326002CB0, 16 bytes long.
 Data: <h7 &            > 68 37 00 26 03 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020326002D00, 16 bytes long.
 Data: <@7 &            > 40 37 00 26 03 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020325FFEC10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000020326002260, 16 bytes long.
 Data: <x&#178;&#254;%            > 78 B2 FE 25 03 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020325FFE2F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000020326002B70, 16 bytes long.
 Data: <P&#178;&#254;%            > 50 B2 FE 25 03 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020326002AD0, 16 bytes long.
 Data: <(&#178;&#254;%            > 28 B2 FE 25 03 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020326002A80, 16 bytes long.
 Data: < &#178;&#254;%            > 00 B2 FE 25 03 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000203260024E0, 16 bytes long.
 Data: <&#216;&#177;&#254;%            > D8 B1 FE 25 03 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020326002990, 16 bytes long.
 Data: <&#176;&#177;&#254;%            > B0 B1 FE 25 03 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020326003020, 16 bytes long.
 Data: < &#177;&#254;%            > 88 B1 FE 25 03 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020325FFDD50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000020326002FD0, 16 bytes long.
 Data: <`&#177;&#254;%            > 60 B1 FE 25 03 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020325FEB160, 320 bytes long.
 Data: <&#208;/ &    P&#221;&#255;%    > D0 2F 00 26 03 02 00 00 50 DD FF 25 03 02 00 00 
{269} normal block at 0x00000203260022B0, 16 bytes long.
 Data: < 7 &            > 20 37 00 26 03 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020326002F80, 16 bytes long.
 Data: <&#248;6 &            > F8 36 00 26 03 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020325FFDE70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000203260028F0, 16 bytes long.
 Data: <&#208;6 &            > D0 36 00 26 03 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020325FFDCF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000203260028A0, 16 bytes long.
 Data: < 6 &            > 18 36 00 26 03 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020326002300, 16 bytes long.
 Data: <&#240;5 &            > F0 35 00 26 03 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020326002850, 16 bytes long.
 Data: <&#200;5 &            > C8 35 00 26 03 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000203260023A0, 16 bytes long.
 Data: <&#160;5 &            > A0 35 00 26 03 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020326002B20, 16 bytes long.
 Data: <x5 &            > 78 35 00 26 03 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020326002800, 16 bytes long.
 Data: <P5 &            > 50 35 00 26 03 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020326002940, 16 bytes long.
 Data: <P&#234;&#255;%            > 50 EA FF 25 03 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020325FFEA50, 40 bytes long.
 Data: <@) &    @Z &    > 40 29 00 26 03 02 00 00 40 5A 02 26 03 02 00 00 
{255} normal block at 0x0000020326002BC0, 16 bytes long.
 Data: <05 &            > 30 35 00 26 03 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020326002C10, 16 bytes long.
 Data: < 5 &            > 08 35 00 26 03 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020325FFDE10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000020326002350, 16 bytes long.
 Data: <&#224;4 &            > E0 34 00 26 03 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000203260034E0, 992 bytes long.
 Data: <P# &     &#222;&#255;%    > 50 23 00 26 03 02 00 00 10 DE FF 25 03 02 00 00 
{87} normal block at 0x0000020325FFD8D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000020325FF6930, 16 bytes long.
 Data: <`&#230;&#255;%            > 60 E6 FF 25 03 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000020325FFE660, 40 bytes long.
 Data: <0i&#255;%    &#208;&#216;&#255;%    > 30 69 FF 25 03 02 00 00 D0 D8 FF 25 03 02 00 00 
{64} normal block at 0x0000020325FF7420, 16 bytes long.
 Data: < &#234;W&#221;&#247;           > 80 EA 57 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020325FF6E80, 16 bytes long.
 Data: <@&#233;W&#221;&#247;           > 40 E9 57 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020325FF6D90, 16 bytes long.
 Data: <&#248;WT&#221;&#247;           > F8 57 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020325FF7100, 16 bytes long.
 Data: <&#216;WT&#221;&#247;           > D8 57 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020325FF6ED0, 16 bytes long.
 Data: <P T&#221;&#247;           > 50 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020325FF6840, 16 bytes long.
 Data: <0 T&#221;&#247;           > 30 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020325FF67A0, 16 bytes long.
 Data: <&#224; T&#221;&#247;           > E0 02 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020325FF68E0, 16 bytes long.
 Data: <  T&#221;&#247;           > 10 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020325FF6CA0, 16 bytes long.
 Data: <p T&#221;&#247;           > 70 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000020325FF6FC0, 16 bytes long.
 Data: < &#192;R&#221;&#247;           > 18 C0 52 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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