Task 38639133

Name tnks2_A25_A11_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-2-6-RND4430_0
Workunit 31586766
Created 30 Apr 2026, 15:03:56 UTC
Sent 30 Apr 2026, 15:04:01 UTC
Report deadline 5 May 2026, 15:04:01 UTC
Received 1 May 2026, 5:11:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638645
Run time 3 hours 41 min 35 sec
CPU time 3 hours 41 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,927.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 565.16 MB
Peak swap size 12.67 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
03:30:56 (11776): wrapper (7.9.26016): starting
03:30:56 (11776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A11_0.pdb
QB_A25_A11_0.xml
QB_A25_A11.inpcrd
QB_A25_A11_input.yaml
QB_A25_A11.pdb
QB_A25_A11.prmtop
QB_A25_A11_sys.xml
run.bat
run.sh
03:30:57 (11776): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:30:57 (11776): 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\16\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\16\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
07:09:15 (11776): C:/Windows/system32/cmd.exe exited; CPU time 13295.921875
07:09:15 (11776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 181485783 bytes.
Dumping objects ->
{3835653} normal block at 0x0000026187127180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835642} normal block at 0x0000026187127260, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835631} normal block at 0x00000261871271F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835620} normal block at 0x00000261871276C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835609} normal block at 0x0000026187127880, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835578} normal block at 0x0000026188C0C9E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x00000261870F9C20, 200 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) : {3835564} normal block at 0x00000261870F7E10, 8 bytes long.
 Data: <  &#181; a   > 00 00 B5 88 61 02 00 00 
{3834735} normal block at 0x00000261870FA060, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000261870F71E0, 8 bytes long.
 Data: < - &#135;a   > 90 2D 1D 87 61 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000261871025A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000261870EA590, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000026187103720, 16 bytes long.
 Data: <&#216;G &#135;a           > D8 47 10 87 61 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026187103810, 16 bytes long.
 Data: <&#176;G &#135;a           > B0 47 10 87 61 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000261870FEEC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000261871036D0, 16 bytes long.
 Data: < G &#135;a           > 88 47 10 87 61 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026187103D60, 16 bytes long.
 Data: <`G &#135;a           > 60 47 10 87 61 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000261871037C0, 16 bytes long.
 Data: <8G &#135;a           > 38 47 10 87 61 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026187103680, 16 bytes long.
 Data: < G &#135;a           > 10 47 10 87 61 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000261870FC130, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000261871040D0, 16 bytes long.
 Data: < &#210; &#135;a           > 98 D2 0E 87 61 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000261870FEE60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000026187104300, 16 bytes long.
 Data: <p&#210; &#135;a           > 70 D2 0E 87 61 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000261871042B0, 16 bytes long.
 Data: <H&#210; &#135;a           > 48 D2 0E 87 61 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026187104080, 16 bytes long.
 Data: < &#210; &#135;a           > 20 D2 0E 87 61 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026187103770, 16 bytes long.
 Data: <&#248;&#209; &#135;a           > F8 D1 0E 87 61 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026187103630, 16 bytes long.
 Data: <&#208;&#209; &#135;a           > D0 D1 0E 87 61 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026187103F90, 16 bytes long.
 Data: <&#168;&#209; &#135;a           > A8 D1 0E 87 61 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000261870FE6E0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x00000261871035E0, 16 bytes long.
 Data: < &#209; &#135;a           > 80 D1 0E 87 61 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000261870ED180, 320 bytes long.
 Data: <&#224;5 &#135;a   &#224;&#230; &#135;a   > E0 35 10 87 61 02 00 00 E0 E6 0F 87 61 02 00 00 
{268} normal block at 0x0000026187103BD0, 16 bytes long.
 Data: <&#240;F &#135;a           > F0 46 10 87 61 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026187104030, 16 bytes long.
 Data: <&#200;F &#135;a           > C8 46 10 87 61 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000261870FE320, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000026187103B30, 16 bytes long.
 Data: <&#160;F &#135;a           > A0 46 10 87 61 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000261870FF100, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000026187103D10, 16 bytes long.
 Data: <&#232;E &#135;a           > E8 45 10 87 61 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000261871039A0, 16 bytes long.
 Data: <&#192;E &#135;a           > C0 45 10 87 61 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026187103590, 16 bytes long.
 Data: < E &#135;a           > 98 45 10 87 61 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026187103540, 16 bytes long.
 Data: <pE &#135;a           > 70 45 10 87 61 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026187103E50, 16 bytes long.
 Data: <HE &#135;a           > 48 45 10 87 61 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026187103AE0, 16 bytes long.
 Data: < E &#135;a           > 20 45 10 87 61 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000261871034F0, 16 bytes long.
 Data: <&#224;&#191; &#135;a           > E0 BF 0F 87 61 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000261870FBFE0, 40 bytes long.
 Data: <&#240;4 &#135;a   &#224;&#201;&#192; a   > F0 34 10 87 61 02 00 00 E0 C9 C0 88 61 02 00 00 
{254} normal block at 0x00000261871043A0, 16 bytes long.
 Data: < E &#135;a           > 00 45 10 87 61 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000026187103A90, 16 bytes long.
 Data: <&#216;D &#135;a           > D8 44 10 87 61 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000261870FE9E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000261871043F0, 16 bytes long.
 Data: <&#176;D &#135;a           > B0 44 10 87 61 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000261871044B0, 992 bytes long.
 Data: <&#240;C &#135;a   &#224;&#233; &#135;a   > F0 43 10 87 61 02 00 00 E0 E9 0F 87 61 02 00 00 
{86} normal block at 0x00000261870FE8C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000261870F7B40, 16 bytes long.
 Data: < &#194; &#135;a           > 10 C2 0F 87 61 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000261870FC210, 40 bytes long.
 Data: <@{ &#135;a   &#192;&#232; &#135;a   > 40 7B 0F 87 61 02 00 00 C0 E8 0F 87 61 02 00 00 
{63} normal block at 0x00000261870F74B0, 16 bytes long.
 Data: < &#234;,&#167;&#246;           > 80 EA 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000261870F80E0, 16 bytes long.
 Data: <@&#233;,&#167;&#246;           > 40 E9 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000261870F8090, 16 bytes long.
 Data: <&#248;W)&#167;&#246;           > F8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000261870F7870, 16 bytes long.
 Data: <&#216;W)&#167;&#246;           > D8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000261870F7460, 16 bytes long.
 Data: <P )&#167;&#246;           > 50 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000261870F7DC0, 16 bytes long.
 Data: <0 )&#167;&#246;           > 30 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000261870F73C0, 16 bytes long.
 Data: <&#224; )&#167;&#246;           > E0 02 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000261870F7D20, 16 bytes long.
 Data: <  )&#167;&#246;           > 10 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000261870F7B90, 16 bytes long.
 Data: <p )&#167;&#246;           > 70 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000261870F7A50, 16 bytes long.
 Data: < &#192;'&#167;&#246;           > 18 C0 27 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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