Task 38642197

Name tnks2_A05_A11_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-1-6-RND7979_2
Workunit 31585781
Created 5 May 2026, 14:31:39 UTC
Sent 5 May 2026, 14:31:53 UTC
Report deadline 10 May 2026, 14:31:53 UTC
Received 7 May 2026, 19:58:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550368
Run time 4 hours 49 min 14 sec
CPU time 4 hours 49 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,174.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 523.94 MB
Peak swap size 6.59 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:18:56 (65360): wrapper (7.9.26016): starting
02:18:56 (65360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A11_0.pdb
QB_A05_A11_0.xml
QB_A05_A11.inpcrd
QB_A05_A11_input.yaml
QB_A05_A11.pdb
QB_A05_A11.prmtop
QB_A05_A11_sys.xml
run.bat
run.sh
02:19:17 (65360): Library/usr/bin/tar.exe exited; CPU time 0.109375
02:19:17 (65360): 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\7\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\7\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
07:57:13 (65360): C:/Windows/system32/cmd.exe exited; CPU time 17354.281250
07:57:13 (65360): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 356596683 bytes.
Dumping objects ->
{3835281} normal block at 0x000001C318F17580, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x000001C318F17660, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x000001C318F17200, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835248} normal block at 0x000001C318F17900, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000001C318F17820, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835206} normal block at 0x000001C31AAB7340, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835193} normal block at 0x000001C318EE7570, 8 bytes long.
 Data: <  &#189; &#195;   > 00 00 BD 1A C3 01 00 00 
{3833961} normal block at 0x000001C318EE6FD0, 8 bytes long.
 Data: <0&#235;&#156; &#195;   > 30 EB 9C 1A C3 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C318EF49D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C318EDD230, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001C318EF36F0, 16 bytes long.
 Data: < G&#239; &#195;           > 98 47 EF 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C318EF3650, 16 bytes long.
 Data: <pG&#239; &#195;           > 70 47 EF 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C318EEEC70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001C318EF3560, 16 bytes long.
 Data: <HG&#239; &#195;           > 48 47 EF 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C318EF3F10, 16 bytes long.
 Data: < G&#239; &#195;           > 20 47 EF 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C318EF3E70, 16 bytes long.
 Data: <&#248;F&#239; &#195;           > F8 46 EF 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C318EF3DD0, 16 bytes long.
 Data: <&#208;F&#239; &#195;           > D0 46 EF 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C318EEBD10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001C318EF31F0, 16 bytes long.
 Data: < e&#237; &#195;           > 08 65 ED 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C318EEDEF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001C318EF3880, 16 bytes long.
 Data: <&#224;d&#237; &#195;           > E0 64 ED 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C318EF31A0, 16 bytes long.
 Data: <&#184;d&#237; &#195;           > B8 64 ED 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C318EF3150, 16 bytes long.
 Data: < d&#237; &#195;           > 90 64 ED 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C318EF3830, 16 bytes long.
 Data: <hd&#237; &#195;           > 68 64 ED 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C318EF34C0, 16 bytes long.
 Data: <@d&#237; &#195;           > 40 64 ED 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C318EF3FB0, 16 bytes long.
 Data: < d&#237; &#195;           > 18 64 ED 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C318EEE790, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001C318EF3470, 16 bytes long.
 Data: <&#240;c&#237; &#195;           > F0 63 ED 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C318ED63F0, 320 bytes long.
 Data: <p4&#239; &#195;    &#231;&#238; &#195;   > 70 34 EF 18 C3 01 00 00 90 E7 EE 18 C3 01 00 00 
{276} normal block at 0x000001C318EF3A60, 16 bytes long.
 Data: <&#176;F&#239; &#195;           > B0 46 EF 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C318EF3D80, 16 bytes long.
 Data: < F&#239; &#195;           > 88 46 EF 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C318EEED30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001C318EF3510, 16 bytes long.
 Data: <`F&#239; &#195;           > 60 46 EF 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C318EEE0D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001C318EF3100, 16 bytes long.
 Data: <&#168;E&#239; &#195;           > A8 45 EF 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C318EF3BA0, 16 bytes long.
 Data: < E&#239; &#195;           > 80 45 EF 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C318EF3BF0, 16 bytes long.
 Data: <XE&#239; &#195;           > 58 45 EF 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C318EF3600, 16 bytes long.
 Data: <0E&#239; &#195;           > 30 45 EF 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C318EF3970, 16 bytes long.
 Data: < E&#239; &#195;           > 08 45 EF 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C318EF3C90, 16 bytes long.
 Data: <&#224;D&#239; &#195;           > E0 44 EF 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C318EF3B00, 16 bytes long.
 Data: <&#192;&#194;&#238; &#195;           > C0 C2 EE 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C318EEC2C0, 40 bytes long.
 Data: < ;&#239; &#195;   @s&#171; &#195;   > 00 3B EF 18 C3 01 00 00 40 73 AB 1A C3 01 00 00 
{262} normal block at 0x000001C318EF4000, 16 bytes long.
 Data: <&#192;D&#239; &#195;           > C0 44 EF 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C318EF33D0, 16 bytes long.
 Data: < D&#239; &#195;           > 98 44 EF 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C318EEED90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001C318EF37E0, 16 bytes long.
 Data: <pD&#239; &#195;           > 70 44 EF 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C318EF4470, 992 bytes long.
 Data: <&#224;7&#239; &#195;    &#237;&#238; &#195;   > E0 37 EF 18 C3 01 00 00 90 ED EE 18 C3 01 00 00 
{94} normal block at 0x000001C318EEEC10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001C318EE7DE0, 16 bytes long.
 Data: <0&#195;&#238; &#195;           > 30 C3 EE 18 C3 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001C318EEC330, 40 bytes long.
 Data: <&#224;}&#238; &#195;    &#236;&#238; &#195;   > E0 7D EE 18 C3 01 00 00 10 EC EE 18 C3 01 00 00 
{71} normal block at 0x000001C318EE7890, 16 bytes long.
 Data: < &#234;&#226;+&#247;           > 80 EA E2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C318EE6F80, 16 bytes long.
 Data: <@&#233;&#226;+&#247;           > 40 E9 E2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C318EE7840, 16 bytes long.
 Data: <&#248;W&#223;+&#247;           > F8 57 DF 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C318EE74D0, 16 bytes long.
 Data: <&#216;W&#223;+&#247;           > D8 57 DF 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C318EE7430, 16 bytes long.
 Data: <P &#223;+&#247;           > 50 04 DF 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C318EE71B0, 16 bytes long.
 Data: <0 &#223;+&#247;           > 30 04 DF 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C318EE73E0, 16 bytes long.
 Data: <&#224; &#223;+&#247;           > E0 02 DF 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C318EE7CF0, 16 bytes long.
 Data: <  &#223;+&#247;           > 10 04 DF 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C318EE7390, 16 bytes long.
 Data: <p &#223;+&#247;           > 70 04 DF 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C318EE70C0, 16 bytes long.
 Data: < &#192;&#221;+&#247;           > 18 C0 DD 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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