Task 38638400

Name tnks2_A04_A09_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-2-6-RND1974_1
Workunit 31586190
Created 30 Apr 2026, 5:30:39 UTC
Sent 30 Apr 2026, 5:30:42 UTC
Report deadline 5 May 2026, 5:30:42 UTC
Received 30 Apr 2026, 11:04:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616757
Run time 4 hours 7 min 29 sec
CPU time 4 hours 7 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,215.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 548.39 MB
Peak swap size 12.62 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:51:23 (9740): wrapper (7.9.26016): starting
08:51:23 (9740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A09_0.pdb
QB_A04_A09_0.xml
QB_A04_A09.inpcrd
QB_A04_A09_input.yaml
QB_A04_A09.pdb
QB_A04_A09.prmtop
QB_A04_A09_sys.xml
run.bat
run.sh
08:51:24 (9740): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:51:24 (9740): 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\30\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\30\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
12:56:20 (9740): C:/Windows/system32/cmd.exe exited; CPU time 14849.234375
12:56:20 (9740): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 202536969 bytes.
Dumping objects ->
{3835268} normal block at 0x0000023089407470, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000023089407240, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x0000023089406E50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835235} normal block at 0x0000023089407080, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000023089406F30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835193} normal block at 0x000002308B166890, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000002308B17D260, 102 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) : {3835179} normal block at 0x00000230893D7BA0, 8 bytes long.
 Data: <  4&#137;0   > 00 00 34 89 30 02 00 00 
{3834555} normal block at 0x000002308B17CE40, 102 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 0x00000230893D7A10, 8 bytes long.
 Data: <   &#139;0   > 10 1D 1C 8B 30 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000230893E22D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000230893C5BE0, 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 0x00000230893E4030, 16 bytes long.
 Data: <&#200;C>&#137;0           > C8 43 3E 89 30 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000230893E33B0, 16 bytes long.
 Data: <&#160;C>&#137;0           > A0 43 3E 89 30 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000230893DDAF0, 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 0x00000230893E3A90, 16 bytes long.
 Data: <xC>&#137;0           > 78 43 3E 89 30 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000230893E3360, 16 bytes long.
 Data: <PC>&#137;0           > 50 43 3E 89 30 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000230893E3860, 16 bytes long.
 Data: <(C>&#137;0           > 28 43 3E 89 30 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000230893E3270, 16 bytes long.
 Data: < C>&#137;0           > 00 43 3E 89 30 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000230893DC470, 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 0x00000230893E3EF0, 16 bytes long.
 Data: <x[<&#137;0           > 78 5B 3C 89 30 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000230893DD910, 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 0x00000230893E3180, 16 bytes long.
 Data: <P[<&#137;0           > 50 5B 3C 89 30 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000230893E37C0, 16 bytes long.
 Data: <([<&#137;0           > 28 5B 3C 89 30 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000230893E3FE0, 16 bytes long.
 Data: < [<&#137;0           > 00 5B 3C 89 30 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000230893E3310, 16 bytes long.
 Data: <&#216;Z<&#137;0           > D8 5A 3C 89 30 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000230893E3630, 16 bytes long.
 Data: <&#176;Z<&#137;0           > B0 5A 3C 89 30 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000230893E3F90, 16 bytes long.
 Data: < Z<&#137;0           > 88 5A 3C 89 30 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000230893DD5B0, 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 0x00000230893E3E50, 16 bytes long.
 Data: <`Z<&#137;0           > 60 5A 3C 89 30 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000230893C5A60, 320 bytes long.
 Data: <P>>&#137;0   &#176;&#213;=&#137;0   > 50 3E 3E 89 30 02 00 00 B0 D5 3D 89 30 02 00 00 
{269} normal block at 0x00000230893E3BD0, 16 bytes long.
 Data: <&#224;B>&#137;0           > E0 42 3E 89 30 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000230893E3680, 16 bytes long.
 Data: <&#184;B>&#137;0           > B8 42 3E 89 30 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000230893DDEB0, 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 0x00000230893E3CC0, 16 bytes long.
 Data: < B>&#137;0           > 90 42 3E 89 30 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000230893DD8B0, 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 0x00000230893E3770, 16 bytes long.
 Data: <&#216;A>&#137;0           > D8 41 3E 89 30 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000230893E3A40, 16 bytes long.
 Data: <&#176;A>&#137;0           > B0 41 3E 89 30 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000230893E32C0, 16 bytes long.
 Data: < A>&#137;0           > 88 41 3E 89 30 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000230893E3DB0, 16 bytes long.
 Data: <`A>&#137;0           > 60 41 3E 89 30 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000230893E3D10, 16 bytes long.
 Data: <8A>&#137;0           > 38 41 3E 89 30 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000230893E3720, 16 bytes long.
 Data: < A>&#137;0           > 10 41 3E 89 30 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000230893E3590, 16 bytes long.
 Data: < &#195;=&#137;0           > 90 C3 3D 89 30 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000230893DC390, 40 bytes long.
 Data: < 5>&#137;0    h &#139;0   > 90 35 3E 89 30 02 00 00 90 68 16 8B 30 02 00 00 
{255} normal block at 0x00000230893E36D0, 16 bytes long.
 Data: <&#240;@>&#137;0           > F0 40 3E 89 30 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000230893E39A0, 16 bytes long.
 Data: <&#200;@>&#137;0           > C8 40 3E 89 30 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000230893DDB50, 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 0x00000230893E3B30, 16 bytes long.
 Data: <&#160;@>&#137;0           > A0 40 3E 89 30 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000230893E40A0, 992 bytes long.
 Data: <0;>&#137;0   P&#219;=&#137;0   > 30 3B 3E 89 30 02 00 00 50 DB 3D 89 30 02 00 00 
{87} normal block at 0x00000230893DD4F0, 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 0x00000230893D76A0, 16 bytes long.
 Data: < &#192;=&#137;0           > 80 C0 3D 89 30 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000230893DC080, 40 bytes long.
 Data: <&#160;v=&#137;0   &#240;&#212;=&#137;0   > A0 76 3D 89 30 02 00 00 F0 D4 3D 89 30 02 00 00 
{64} normal block at 0x00000230893D7600, 16 bytes long.
 Data: < &#234;	&#229;&#247;           > 80 EA 09 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000230893D79C0, 16 bytes long.
 Data: <@&#233;	&#229;&#247;           > 40 E9 09 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000230893D7C90, 16 bytes long.
 Data: <&#248;W &#229;&#247;           > F8 57 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000230893D7A60, 16 bytes long.
 Data: <&#216;W &#229;&#247;           > D8 57 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000230893D7D80, 16 bytes long.
 Data: <P  &#229;&#247;           > 50 04 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000230893D7290, 16 bytes long.
 Data: <0  &#229;&#247;           > 30 04 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000230893D7740, 16 bytes long.
 Data: <&#224;  &#229;&#247;           > E0 02 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000230893D7C40, 16 bytes long.
 Data: <   &#229;&#247;           > 10 04 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000230893D7B00, 16 bytes long.
 Data: <p  &#229;&#247;           > 70 04 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000230893D73D0, 16 bytes long.
 Data: < &#192; &#229;&#247;           > 18 C0 04 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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