Task 38638122

Name tnks2_A25_A11_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-1-6-RND4430_0
Workunit 31585980
Created 30 Apr 2026, 1:21:26 UTC
Sent 30 Apr 2026, 1:21:34 UTC
Report deadline 5 May 2026, 1:21:34 UTC
Received 30 Apr 2026, 15:03:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638645
Run time 3 hours 6 min 57 sec
CPU time 3 hours 6 min 57 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 572.38 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>
13:56:17 (11908): wrapper (7.9.26016): starting
13:56:17 (11908): 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
13:56:20 (11908): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:56:20 (11908): 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\2\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\2\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
17:01:32 (11908): C:/Windows/system32/cmd.exe exited; CPU time 11217.593750
17:01:32 (11908): 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: 139271955 bytes.
Dumping objects ->
{3835653} normal block at 0x000002A4A0D35C80, 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 0x000002A4A0D35BA0, 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 0x000002A4A0D35DD0, 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 0x000002A4A0D36230, 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 0x000002A4A0D36000, 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 0x000002A4A288B040, 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 0x000002A4A0D08F00, 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 0x000002A4A0D05DA0, 8 bytes long.
 Data: <  &#206;&#160;&#164;   > 00 00 CE A0 A4 02 00 00 
{3834735} normal block at 0x000002A4A0D079C0, 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 0x000002A4A0D06390, 8 bytes long.
 Data: <`h&#142; &#164;   > 60 68 8E A2 A4 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002A4A0D112C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A4A0CF5B30, 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 0x000002A4A0D12760, 16 bytes long.
 Data: <&#184;3&#209;&#160;&#164;           > B8 33 D1 A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A4A0D128A0, 16 bytes long.
 Data: < 3&#209;&#160;&#164;           > 90 33 D1 A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A4A0D0D4C0, 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 0x000002A4A0D13020, 16 bytes long.
 Data: <h3&#209;&#160;&#164;           > 68 33 D1 A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A4A0D12580, 16 bytes long.
 Data: <@3&#209;&#160;&#164;           > 40 33 D1 A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A4A0D129E0, 16 bytes long.
 Data: < 3&#209;&#160;&#164;           > 18 33 D1 A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A4A0D12D50, 16 bytes long.
 Data: <&#240;2&#209;&#160;&#164;           > F0 32 D1 A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A4A0D0A890, 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 0x000002A4A0D12C60, 16 bytes long.
 Data: <&#200;Z&#207;&#160;&#164;           > C8 5A CF A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A4A0D0CCE0, 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 0x000002A4A0D12F30, 16 bytes long.
 Data: <&#160;Z&#207;&#160;&#164;           > A0 5A CF A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A4A0D128F0, 16 bytes long.
 Data: <xZ&#207;&#160;&#164;           > 78 5A CF A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A4A0D12710, 16 bytes long.
 Data: <PZ&#207;&#160;&#164;           > 50 5A CF A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A4A0D12300, 16 bytes long.
 Data: <(Z&#207;&#160;&#164;           > 28 5A CF A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A4A0D12FD0, 16 bytes long.
 Data: < Z&#207;&#160;&#164;           > 00 5A CF A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A4A0D12C10, 16 bytes long.
 Data: <&#216;Y&#207;&#160;&#164;           > D8 59 CF A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A4A0D0CF20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002A4A0D12990, 16 bytes long.
 Data: <&#176;Y&#207;&#160;&#164;           > B0 59 CF A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A4A0CF59B0, 320 bytes long.
 Data: < )&#209;&#160;&#164;    &#207;&#208;&#160;&#164;   > 90 29 D1 A0 A4 02 00 00 20 CF D0 A0 A4 02 00 00 
{268} normal block at 0x000002A4A0D12BC0, 16 bytes long.
 Data: <&#208;2&#209;&#160;&#164;           > D0 32 D1 A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A4A0D12530, 16 bytes long.
 Data: <&#168;2&#209;&#160;&#164;           > A8 32 D1 A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A4A0D0D400, 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 0x000002A4A0D12670, 16 bytes long.
 Data: < 2&#209;&#160;&#164;           > 80 32 D1 A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A4A0D0D0A0, 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 0x000002A4A0D12850, 16 bytes long.
 Data: <&#200;1&#209;&#160;&#164;           > C8 31 D1 A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A4A0D12E90, 16 bytes long.
 Data: <&#160;1&#209;&#160;&#164;           > A0 31 D1 A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A4A0D121C0, 16 bytes long.
 Data: <x1&#209;&#160;&#164;           > 78 31 D1 A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A4A0D12170, 16 bytes long.
 Data: <P1&#209;&#160;&#164;           > 50 31 D1 A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A4A0D12AD0, 16 bytes long.
 Data: <(1&#209;&#160;&#164;           > 28 31 D1 A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A4A0D124E0, 16 bytes long.
 Data: < 1&#209;&#160;&#164;           > 00 31 D1 A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002A4A0D122B0, 16 bytes long.
 Data: <0&#171;&#208;&#160;&#164;           > 30 AB D0 A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A4A0D0AB30, 40 bytes long.
 Data: <&#176;"&#209;&#160;&#164;   @&#176;  &#164;   > B0 22 D1 A0 A4 02 00 00 40 B0 88 A2 A4 02 00 00 
{254} normal block at 0x000002A4A0D12260, 16 bytes long.
 Data: <&#224;0&#209;&#160;&#164;           > E0 30 D1 A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002A4A0D126C0, 16 bytes long.
 Data: <&#184;0&#209;&#160;&#164;           > B8 30 D1 A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002A4A0D0CFE0, 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 0x000002A4A0D125D0, 16 bytes long.
 Data: < 0&#209;&#160;&#164;           > 90 30 D1 A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002A4A0D13090, 992 bytes long.
 Data: <&#208;%&#209;&#160;&#164;   &#224;&#207;&#208;&#160;&#164;   > D0 25 D1 A0 A4 02 00 00 E0 CF D0 A0 A4 02 00 00 
{86} normal block at 0x000002A4A0D0CBC0, 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 0x000002A4A0D06660, 16 bytes long.
 Data: <&#176;&#167;&#208;&#160;&#164;           > B0 A7 D0 A0 A4 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002A4A0D0A7B0, 40 bytes long.
 Data: <`f&#208;&#160;&#164;   &#192;&#203;&#208;&#160;&#164;   > 60 66 D0 A0 A4 02 00 00 C0 CB D0 A0 A4 02 00 00 
{63} normal block at 0x000002A4A0D05C10, 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 0x000002A4A0D06070, 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 0x000002A4A0D05BC0, 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 0x000002A4A0D05FD0, 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 0x000002A4A0D05EE0, 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 0x000002A4A0D05E90, 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 0x000002A4A0D06520, 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 0x000002A4A0D05F30, 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 0x000002A4A0D06840, 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 0x000002A4A0D05B70, 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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