Task 38609838

Name tnks2_A18_A26_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND9918_1
Workunit 31559431
Created 15 Apr 2026, 3:21:56 UTC
Sent 15 Apr 2026, 3:22:03 UTC
Report deadline 20 Apr 2026, 3:22:03 UTC
Received 15 Apr 2026, 20:24:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638742
Run time 11 hours 26 min 4 sec
CPU time 10 hours 45 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,330.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 523.54 MB
Peak swap size 5.12 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:03:39 (17712): wrapper (7.9.26016): starting
00:03:39 (17712): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A26_0.pdb
QB_A18_A26_0.xml
QB_A18_A26.inpcrd
QB_A18_A26_input.yaml
QB_A18_A26.pdb
QB_A18_A26.prmtop
QB_A18_A26_sys.xml
run.bat
run.sh
00:03:40 (17712): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:03:40 (17712): 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\0\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\0\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.
04:55:50 (20912): wrapper (7.9.26016): starting
04:55:50 (20912): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
16:23:11 (20912): C:/Windows/system32/cmd.exe exited; CPU time 38715.343750
16:23:11 (20912): 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: 641982554 bytes.
Dumping objects ->
{3849962} normal block at 0x000001DC7C960530, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849951} normal block at 0x000001DC7C960450, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849940} normal block at 0x000001DC7C960300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849929} normal block at 0x000001DC7C960290, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849918} normal block at 0x000001DC7C960920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849887} normal block at 0x000001DC7E5CAC00, 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) : {3849874} normal block at 0x000001DC7C95D750, 8 bytes long.
 Data: <  &#217;|&#220;   > 00 00 D9 7C DC 01 00 00 
{3848640} normal block at 0x000001DC7C95D980, 8 bytes long.
 Data: <&#224;&#215;&#148;|&#220;   > E0 D7 94 7C DC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DC7C950A90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DC7C952020, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001DC7C965BA0, 16 bytes long.
 Data: <Xg&#150;|&#220;           > 58 67 96 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DC7C9656A0, 16 bytes long.
 Data: <0g&#150;|&#220;           > 30 67 96 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DC7C961300, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001DC7C965F10, 16 bytes long.
 Data: < g&#150;|&#220;           > 08 67 96 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DC7C9659C0, 16 bytes long.
 Data: <&#224;f&#150;|&#220;           > E0 66 96 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DC7C965740, 16 bytes long.
 Data: <&#184;f&#150;|&#220;           > B8 66 96 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DC7C965470, 16 bytes long.
 Data: < f&#150;|&#220;           > 90 66 96 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DC7C960840, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001DC7C965970, 16 bytes long.
 Data: <8&#243;&#148;|&#220;           > 38 F3 94 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DC7C961420, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001DC7C965E20, 16 bytes long.
 Data: < &#243;&#148;|&#220;           > 10 F3 94 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DC7C966370, 16 bytes long.
 Data: <&#232;&#242;&#148;|&#220;           > E8 F2 94 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DC7C966190, 16 bytes long.
 Data: <&#192;&#242;&#148;|&#220;           > C0 F2 94 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DC7C9661E0, 16 bytes long.
 Data: < &#242;&#148;|&#220;           > 98 F2 94 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DC7C965A10, 16 bytes long.
 Data: <p&#242;&#148;|&#220;           > 70 F2 94 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DC7C9660F0, 16 bytes long.
 Data: <H&#242;&#148;|&#220;           > 48 F2 94 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DC7C960F40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001DC7C965650, 16 bytes long.
 Data: < &#242;&#148;|&#220;           > 20 F2 94 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DC7C94F220, 320 bytes long.
 Data: <PV&#150;|&#220;   @ &#150;|&#220;   > 50 56 96 7C DC 01 00 00 40 0F 96 7C DC 01 00 00 
{274} normal block at 0x000001DC7C966140, 16 bytes long.
 Data: <pf&#150;|&#220;           > 70 66 96 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DC7C965EC0, 16 bytes long.
 Data: <Hf&#150;|&#220;           > 48 66 96 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DC7C9619C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001DC7C965C90, 16 bytes long.
 Data: < f&#150;|&#220;           > 20 66 96 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DC7C960E20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001DC7C965BF0, 16 bytes long.
 Data: <he&#150;|&#220;           > 68 65 96 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DC7C965600, 16 bytes long.
 Data: <@e&#150;|&#220;           > 40 65 96 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DC7C965560, 16 bytes long.
 Data: < e&#150;|&#220;           > 18 65 96 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DC7C965C40, 16 bytes long.
 Data: <&#240;d&#150;|&#220;           > F0 64 96 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DC7C965D80, 16 bytes long.
 Data: <&#200;d&#150;|&#220;           > C8 64 96 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DC7C9662D0, 16 bytes long.
 Data: <&#160;d&#150;|&#220;           > A0 64 96 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DC7C9655B0, 16 bytes long.
 Data: <&#208; &#150;|&#220;           > D0 07 96 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DC7C9607D0, 40 bytes long.
 Data: <&#176;U&#150;|&#220;    &#172;\~&#220;   > B0 55 96 7C DC 01 00 00 00 AC 5C 7E DC 01 00 00 
{260} normal block at 0x000001DC7C9657E0, 16 bytes long.
 Data: < d&#150;|&#220;           > 80 64 96 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DC7C966000, 16 bytes long.
 Data: <Xd&#150;|&#220;           > 58 64 96 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DC7C961720, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001DC7C966230, 16 bytes long.
 Data: <0d&#150;|&#220;           > 30 64 96 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DC7C966430, 992 bytes long.
 Data: <0b&#150;|&#220;     &#150;|&#220;   > 30 62 96 7C DC 01 00 00 20 17 96 7C DC 01 00 00 
{92} normal block at 0x000001DC7C960DC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001DC7C95D6B0, 16 bytes long.
 Data: <&#208;&#229;&#148;|&#220;           > D0 E5 94 7C DC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001DC7C94E5D0, 40 bytes long.
 Data: <&#176;&#214;&#149;|&#220;   &#192; &#150;|&#220;   > B0 D6 95 7C DC 01 00 00 C0 0D 96 7C DC 01 00 00 
{69} normal block at 0x000001DC7C95D660, 16 bytes long.
 Data: < &#234; &#216;&#246;           > 80 EA 98 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DC7C95E060, 16 bytes long.
 Data: <@&#233; &#216;&#246;           > 40 E9 98 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DC7C95DC50, 16 bytes long.
 Data: <&#248;W&#149;&#216;&#246;           > F8 57 95 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DC7C95DBB0, 16 bytes long.
 Data: <&#216;W&#149;&#216;&#246;           > D8 57 95 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DC7C95D2F0, 16 bytes long.
 Data: <P &#149;&#216;&#246;           > 50 04 95 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DC7C95D2A0, 16 bytes long.
 Data: <0 &#149;&#216;&#246;           > 30 04 95 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DC7C95D610, 16 bytes long.
 Data: <&#224; &#149;&#216;&#246;           > E0 02 95 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DC7C95D520, 16 bytes long.
 Data: <  &#149;&#216;&#246;           > 10 04 95 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DC7C95D110, 16 bytes long.
 Data: <p &#149;&#216;&#246;           > 70 04 95 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DC7C95D700, 16 bytes long.
 Data: < &#192;&#147;&#216;&#246;           > 18 C0 93 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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