Task 38639556

Name tnks2_A08_A14_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND0489_0
Workunit 31587097
Created 30 Apr 2026, 21:19:57 UTC
Sent 30 Apr 2026, 21:19:57 UTC
Report deadline 5 May 2026, 21:19:57 UTC
Received 1 May 2026, 7:07:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 2 hours 2 min 24 sec
CPU time 1 hours 39 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 559.72 MB
Peak swap size 9.74 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:05:44 (11572): wrapper (7.9.26016): starting
01:05:44 (11572): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A14_0.pdb
QB_A08_A14_0.xml
QB_A08_A14.inpcrd
QB_A08_A14_input.yaml
QB_A08_A14.pdb
QB_A08_A14.prmtop
QB_A08_A14_sys.xml
run.bat
run.sh
01:05:45 (11572): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:05:45 (11572): 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\40\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\40\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
03:07:31 (11572): C:/Windows/system32/cmd.exe exited; CPU time 5965.640625
03:07:31 (11572): 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: 145495085 bytes.
Dumping objects ->
{3835547} normal block at 0x0000023D42FD50A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x0000023D42FD4FC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x0000023D42FD4F50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x0000023D42FD5340, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x0000023D42FD5030, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x0000023D44D6A500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x0000023D44D7F840, 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) : {3835458} normal block at 0x0000023D42FCD6F0, 8 bytes long.
 Data: <  TC=   > 00 00 54 43 3D 02 00 00 
{3834685} normal block at 0x0000023D44D7EB30, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000023D42FCDF10, 8 bytes long.
 Data: <Pk&#223;D=   > 50 6B DF 44 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000023D42FC2220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023D42FBF820, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000023D42FD6250, 16 bytes long.
 Data: <8k&#253;B=           > 38 6B FD 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023D42FD5DA0, 16 bytes long.
 Data: < k&#253;B=           > 10 6B FD 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023D42FCFF20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000023D42FD5C60, 16 bytes long.
 Data: <&#232;j&#253;B=           > E8 6A FD 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023D42FD6750, 16 bytes long.
 Data: <&#192;j&#253;B=           > C0 6A FD 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023D42FD6070, 16 bytes long.
 Data: < j&#253;B=           > 98 6A FD 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023D42FD5D00, 16 bytes long.
 Data: <pj&#253;B=           > 70 6A FD 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023D42FD51F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000023D42FD6480, 16 bytes long.
 Data: <&#248; &#252;B=           > F8 0C FC 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023D42FD00A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000023D42FD5DF0, 16 bytes long.
 Data: <&#208; &#252;B=           > D0 0C FC 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023D42FD66B0, 16 bytes long.
 Data: <&#168; &#252;B=           > A8 0C FC 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023D42FD6390, 16 bytes long.
 Data: <  &#252;B=           > 80 0C FC 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023D42FD6340, 16 bytes long.
 Data: <X &#252;B=           > 58 0C FC 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023D42FD6020, 16 bytes long.
 Data: <0 &#252;B=           > 30 0C FC 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023D42FD64D0, 16 bytes long.
 Data: <  &#252;B=           > 08 0C FC 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023D42FCFE60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000023D42FD5F80, 16 bytes long.
 Data: <&#224; &#252;B=           > E0 0B FC 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023D42FC0BE0, 320 bytes long.
 Data: < _&#253;B=   `&#254;&#252;B=   > 80 5F FD 42 3D 02 00 00 60 FE FC 42 3D 02 00 00 
{277} normal block at 0x0000023D42FD62F0, 16 bytes long.
 Data: <Pj&#253;B=           > 50 6A FD 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023D42FD5EE0, 16 bytes long.
 Data: <(j&#253;B=           > 28 6A FD 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023D42FD0340, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000023D42FD62A0, 16 bytes long.
 Data: < j&#253;B=           > 00 6A FD 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023D42FD0100, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000023D42FD6160, 16 bytes long.
 Data: <Hi&#253;B=           > 48 69 FD 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023D42FD61B0, 16 bytes long.
 Data: < i&#253;B=           > 20 69 FD 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023D42FD5990, 16 bytes long.
 Data: <&#248;h&#253;B=           > F8 68 FD 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023D42FD6430, 16 bytes long.
 Data: <&#208;h&#253;B=           > D0 68 FD 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023D42FD6520, 16 bytes long.
 Data: <&#168;h&#253;B=           > A8 68 FD 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023D42FD5F30, 16 bytes long.
 Data: < h&#253;B=           > 80 68 FD 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023D42FD59E0, 16 bytes long.
 Data: <@L&#253;B=           > 40 4C FD 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023D42FD4C40, 40 bytes long.
 Data: <&#224;Y&#253;B=    &#165;&#214;D=   > E0 59 FD 42 3D 02 00 00 00 A5 D6 44 3D 02 00 00 
{263} normal block at 0x0000023D42FD5AD0, 16 bytes long.
 Data: <`h&#253;B=           > 60 68 FD 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023D42FD5E90, 16 bytes long.
 Data: <8h&#253;B=           > 38 68 FD 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023D42FCFAA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000023D42FD6660, 16 bytes long.
 Data: < h&#253;B=           > 10 68 FD 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023D42FD6810, 992 bytes long.
 Data: <`f&#253;B=   &#160;&#250;&#252;B=   > 60 66 FD 42 3D 02 00 00 A0 FA FC 42 3D 02 00 00 
{95} normal block at 0x0000023D42FD0220, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000023D42FCDDD0, 16 bytes long.
 Data: <P &#252;B=           > 50 18 FC 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000023D42FC1850, 40 bytes long.
 Data: <&#208;&#221;&#252;B=     &#253;B=   > D0 DD FC 42 3D 02 00 00 20 02 FD 42 3D 02 00 00 
{72} normal block at 0x0000023D42FCE2D0, 16 bytes long.
 Data: < &#234;9V&#246;           > 80 EA 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023D42FCD560, 16 bytes long.
 Data: <@&#233;9V&#246;           > 40 E9 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023D42FCD510, 16 bytes long.
 Data: <&#248;W6V&#246;           > F8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023D42FCE370, 16 bytes long.
 Data: <&#216;W6V&#246;           > D8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023D42FCE230, 16 bytes long.
 Data: <P 6V&#246;           > 50 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023D42FCDEC0, 16 bytes long.
 Data: <0 6V&#246;           > 30 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023D42FCDA60, 16 bytes long.
 Data: <&#224; 6V&#246;           > E0 02 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023D42FCDB50, 16 bytes long.
 Data: <  6V&#246;           > 10 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023D42FCDC90, 16 bytes long.
 Data: <p 6V&#246;           > 70 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023D42FCDCE0, 16 bytes long.
 Data: < &#192;4V&#246;           > 18 C0 34 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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