Task 38642055

Name tnks2_A16_A11_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND4592_2
Workunit 31588857
Created 4 May 2026, 13:15:36 UTC
Sent 4 May 2026, 13:15:44 UTC
Report deadline 9 May 2026, 13:15:44 UTC
Received 6 May 2026, 18:31:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 422479
Run time 12 hours 54 min 16 sec
CPU time 12 hours 54 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 567.82 MB
Peak swap size 15.73 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:27:07 (12272): wrapper (7.9.26016): starting
06:27:07 (12272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A11_0.pdb
QB_A16_A11_0.xml
QB_A16_A11.inpcrd
QB_A16_A11_input.yaml
QB_A16_A11.pdb
QB_A16_A11.prmtop
QB_A16_A11_sys.xml
run.bat
run.sh
06:27:11 (12272): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:27:11 (12272): 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 'D:\ProgramData\BOINC\slots\1\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 'D:\ProgramData\BOINC\slots\1\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
19:29:56 (12272): C:/Windows/system32/cmd.exe exited; CPU time 46456.765625
19:29:56 (12272): 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: 776539561 bytes.
Dumping objects ->
{3835255} normal block at 0x0000022297AF5600, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x0000022297AF5590, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000022297AF5520, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835222} normal block at 0x0000022297AF54B0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000022297AF53D0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835180} normal block at 0x0000022299A99CF0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x0000022299AAEE10, 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) : {3835166} normal block at 0x0000022297AED560, 8 bytes long.
 Data: <  	 "   > 00 00 09 98 22 02 00 00 
{3834551} normal block at 0x0000022299AAE100, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000022297AEDE20, 8 bytes long.
 Data: <&#192;6&#175; "   > C0 36 AF 99 22 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000022297AE2080, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022297ADF0A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000022297AF6260, 16 bytes long.
 Data: <Hk&#175;&#151;"           > 48 6B AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022297AF6210, 16 bytes long.
 Data: < k&#175;&#151;"           > 20 6B AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022297AF1A70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000022297AF6530, 16 bytes long.
 Data: <&#248;j&#175;&#151;"           > F8 6A AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022297AF63A0, 16 bytes long.
 Data: <&#208;j&#175;&#151;"           > D0 6A AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022297AF5950, 16 bytes long.
 Data: <&#168;j&#175;&#151;"           > A8 6A AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022297AF5BD0, 16 bytes long.
 Data: < j&#175;&#151;"           > 80 6A AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022297AF56E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000022297AF6580, 16 bytes long.
 Data: <&#200; &#175;&#151;"           > C8 08 AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022297AF1590, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000022297AF5900, 16 bytes long.
 Data: <&#160; &#175;&#151;"           > A0 08 AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022297AF5EF0, 16 bytes long.
 Data: <x &#175;&#151;"           > 78 08 AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022297AF61C0, 16 bytes long.
 Data: <P &#175;&#151;"           > 50 08 AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022297AF58B0, 16 bytes long.
 Data: <( &#175;&#151;"           > 28 08 AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022297AF59A0, 16 bytes long.
 Data: <  &#175;&#151;"           > 00 08 AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022297AF62B0, 16 bytes long.
 Data: <&#216; &#175;&#151;"           > D8 07 AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022297AF1470, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000022297AF6170, 16 bytes long.
 Data: <&#176; &#175;&#151;"           > B0 07 AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022297AF07B0, 320 bytes long.
 Data: <pa&#175;&#151;"   p &#175;&#151;"   > 70 61 AF 97 22 02 00 00 70 14 AF 97 22 02 00 00 
{273} normal block at 0x0000022297AF6120, 16 bytes long.
 Data: <`j&#175;&#151;"           > 60 6A AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022297AF5EA0, 16 bytes long.
 Data: <8j&#175;&#151;"           > 38 6A AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022297AF1AD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000022297AF63F0, 16 bytes long.
 Data: < j&#175;&#151;"           > 10 6A AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022297AF0CF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000022297AF5E50, 16 bytes long.
 Data: <Xi&#175;&#151;"           > 58 69 AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022297AF5E00, 16 bytes long.
 Data: <0i&#175;&#151;"           > 30 69 AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022297AF5860, 16 bytes long.
 Data: < i&#175;&#151;"           > 08 69 AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022297AF6080, 16 bytes long.
 Data: <&#224;h&#175;&#151;"           > E0 68 AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022297AF60D0, 16 bytes long.
 Data: <&#184;h&#175;&#151;"           > B8 68 AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022297AF6490, 16 bytes long.
 Data: < h&#175;&#151;"           > 90 68 AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022297AF6030, 16 bytes long.
 Data: <@T&#175;&#151;"           > 40 54 AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022297AF5440, 40 bytes long.
 Data: <0`&#175;&#151;"   &#240;&#156;&#169; "   > 30 60 AF 97 22 02 00 00 F0 9C A9 99 22 02 00 00 
{259} normal block at 0x0000022297AF5DB0, 16 bytes long.
 Data: <ph&#175;&#151;"           > 70 68 AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022297AF6760, 16 bytes long.
 Data: <Hh&#175;&#151;"           > 48 68 AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022297AF1290, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000022297AF5FE0, 16 bytes long.
 Data: < h&#175;&#151;"           > 20 68 AF 97 22 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022297AF6820, 992 bytes long.
 Data: <&#224;_&#175;&#151;"     &#175;&#151;"   > E0 5F AF 97 22 02 00 00 90 12 AF 97 22 02 00 00 
{91} normal block at 0x0000022297AF1230, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000022297AED740, 16 bytes long.
 Data: <`&#212;&#173;&#151;"           > 60 D4 AD 97 22 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000022297ADD460, 40 bytes long.
 Data: <@&#215;&#174;&#151;"   0 &#175;&#151;"   > 40 D7 AE 97 22 02 00 00 30 12 AF 97 22 02 00 00 
{68} normal block at 0x0000022297AEDB50, 16 bytes long.
 Data: < &#234;&#248;&#151;&#246;           > 80 EA F8 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022297AED880, 16 bytes long.
 Data: <@&#233;&#248;&#151;&#246;           > 40 E9 F8 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022297AED150, 16 bytes long.
 Data: <&#248;W&#245;&#151;&#246;           > F8 57 F5 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022297AED8D0, 16 bytes long.
 Data: <&#216;W&#245;&#151;&#246;           > D8 57 F5 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022297AED7E0, 16 bytes long.
 Data: <P &#245;&#151;&#246;           > 50 04 F5 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022297AED420, 16 bytes long.
 Data: <0 &#245;&#151;&#246;           > 30 04 F5 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022297AED010, 16 bytes long.
 Data: <&#224; &#245;&#151;&#246;           > E0 02 F5 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022297AED970, 16 bytes long.
 Data: <  &#245;&#151;&#246;           > 10 04 F5 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022297AEDC90, 16 bytes long.
 Data: <p &#245;&#151;&#246;           > 70 04 F5 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022297AEDB00, 16 bytes long.
 Data: < &#192;&#243;&#151;&#246;           > 18 C0 F3 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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