Task 38621618

Name tnks2_A27_A01_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND5612_0
Workunit 31572482
Created 20 Apr 2026, 10:29:48 UTC
Sent 20 Apr 2026, 10:29:52 UTC
Report deadline 25 Apr 2026, 10:29:52 UTC
Received 21 Apr 2026, 8:12:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 520656
Run time 3 hours 47 min 52 sec
CPU time 3 hours 46 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,457.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 530.55 MB
Peak swap size 6.52 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:23:28 (11536): wrapper (7.9.26016): starting
00:23:28 (11536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A01_0.pdb
QB_A27_A01_0.xml
QB_A27_A01.inpcrd
QB_A27_A01_input.yaml
QB_A27_A01.pdb
QB_A27_A01.prmtop
QB_A27_A01_sys.xml
run.bat
run.sh
00:23:29 (11536): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:23:29 (11536): 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.
tar: run.log: file changed as we read it
04:11:23 (11536): C:/Windows/system32/cmd.exe exited; CPU time 13574.187500
04:11:23 (11536): 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: 192011771 bytes.
Dumping objects ->
{3835256} normal block at 0x00000230E611CC40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x00000230E611D030, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x00000230E611CE00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x00000230E4404FA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x00000230E4404F30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x00000230E61684A0, 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) : {3835168} normal block at 0x00000230E43FE250, 8 bytes long.
 Data: <  &#232;&#229;0   > 00 00 E8 E5 30 02 00 00 
{3833959} normal block at 0x00000230E43FD4E0, 8 bytes long.
 Data: <&#224;&#217;>&#228;0   > E0 D9 3E E4 30 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000230E43F17D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000230E43F1EC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000230E4406370, 16 bytes long.
 Data: <Hm@&#228;0           > 48 6D 40 E4 30 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000230E4406870, 16 bytes long.
 Data: < m@&#228;0           > 20 6D 40 E4 30 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000230E43FF730, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000230E44060A0, 16 bytes long.
 Data: <&#248;l@&#228;0           > F8 6C 40 E4 30 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000230E4406820, 16 bytes long.
 Data: <&#208;l@&#228;0           > D0 6C 40 E4 30 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000230E4405EC0, 16 bytes long.
 Data: <&#168;l@&#228;0           > A8 6C 40 E4 30 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000230E4406050, 16 bytes long.
 Data: < l@&#228;0           > 80 6C 40 E4 30 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000230E4405390, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000230E4405B50, 16 bytes long.
 Data: <8&#245;>&#228;0           > 38 F5 3E E4 30 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000230E43FFCD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000230E44067D0, 16 bytes long.
 Data: < &#245;>&#228;0           > 10 F5 3E E4 30 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000230E4406000, 16 bytes long.
 Data: <&#232;&#244;>&#228;0           > E8 F4 3E E4 30 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000230E4405C90, 16 bytes long.
 Data: <&#192;&#244;>&#228;0           > C0 F4 3E E4 30 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000230E44066E0, 16 bytes long.
 Data: < &#244;>&#228;0           > 98 F4 3E E4 30 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000230E44062D0, 16 bytes long.
 Data: <p&#244;>&#228;0           > 70 F4 3E E4 30 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000230E4406140, 16 bytes long.
 Data: <H&#244;>&#228;0           > 48 F4 3E E4 30 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000230E43FFB50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000230E4405BA0, 16 bytes long.
 Data: < &#244;>&#228;0           > 20 F4 3E E4 30 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000230E43EF420, 320 bytes long.
 Data: <&#160;[@&#228;0   P&#251;?&#228;0   > A0 5B 40 E4 30 02 00 00 50 FB 3F E4 30 02 00 00 
{275} normal block at 0x00000230E4405E20, 16 bytes long.
 Data: <`l@&#228;0           > 60 6C 40 E4 30 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000230E4405FB0, 16 bytes long.
 Data: <8l@&#228;0           > 38 6C 40 E4 30 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000230E43FFA30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000230E44069B0, 16 bytes long.
 Data: < l@&#228;0           > 10 6C 40 E4 30 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000230E4400270, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000230E4405F60, 16 bytes long.
 Data: <Xk@&#228;0           > 58 6B 40 E4 30 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000230E4406640, 16 bytes long.
 Data: <0k@&#228;0           > 30 6B 40 E4 30 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000230E44065F0, 16 bytes long.
 Data: < k@&#228;0           > 08 6B 40 E4 30 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000230E44068C0, 16 bytes long.
 Data: <&#224;j@&#228;0           > E0 6A 40 E4 30 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000230E4406780, 16 bytes long.
 Data: <&#184;j@&#228;0           > B8 6A 40 E4 30 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000230E4406690, 16 bytes long.
 Data: < j@&#228;0           > 90 6A 40 E4 30 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000230E4405B00, 16 bytes long.
 Data: <&#240;P@&#228;0           > F0 50 40 E4 30 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000230E44050F0, 40 bytes long.
 Data: < [@&#228;0   &#160;&#132; &#230;0   > 00 5B 40 E4 30 02 00 00 A0 84 16 E6 30 02 00 00 
{261} normal block at 0x00000230E4405E70, 16 bytes long.
 Data: <pj@&#228;0           > 70 6A 40 E4 30 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000230E4406320, 16 bytes long.
 Data: <Hj@&#228;0           > 48 6A 40 E4 30 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000230E4400150, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000230E4406730, 16 bytes long.
 Data: < j@&#228;0           > 20 6A 40 E4 30 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000230E4406A20, 992 bytes long.
 Data: <0g@&#228;0   P @&#228;0   > 30 67 40 E4 30 02 00 00 50 01 40 E4 30 02 00 00 
{93} normal block at 0x00000230E4400330, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000230E43FD580, 16 bytes long.
 Data: <PU@&#228;0           > 50 55 40 E4 30 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000230E4405550, 40 bytes long.
 Data: < &#213;?&#228;0   0 @&#228;0   > 80 D5 3F E4 30 02 00 00 30 03 40 E4 30 02 00 00 
{70} normal block at 0x00000230E43FD990, 16 bytes long.
 Data: < &#234;&#155;&#191;&#246;           > 80 EA 9B BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000230E43FDFD0, 16 bytes long.
 Data: <@&#233;&#155;&#191;&#246;           > 40 E9 9B BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000230E43FD490, 16 bytes long.
 Data: <&#248;W &#191;&#246;           > F8 57 98 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000230E43FE110, 16 bytes long.
 Data: <&#216;W &#191;&#246;           > D8 57 98 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000230E43FDCB0, 16 bytes long.
 Data: <P  &#191;&#246;           > 50 04 98 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000230E43FDC60, 16 bytes long.
 Data: <0  &#191;&#246;           > 30 04 98 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000230E43FDE40, 16 bytes long.
 Data: <&#224;  &#191;&#246;           > E0 02 98 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000230E43FDE90, 16 bytes long.
 Data: <   &#191;&#246;           > 10 04 98 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000230E43FD530, 16 bytes long.
 Data: <p  &#191;&#246;           > 70 04 98 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000230E43FDC10, 16 bytes long.
 Data: < &#192;&#150;&#191;&#246;           > 18 C0 96 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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