Task 38644024

Name tnks2_A16_A11_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND2931_2
Workunit 31588757
Created 8 May 2026, 1:32:55 UTC
Sent 8 May 2026, 1:33:03 UTC
Report deadline 13 May 2026, 1:33:03 UTC
Received 8 May 2026, 6:00:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 3 hours 39 min 59 sec
CPU time 3 hours 39 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 551.98 MB
Peak swap size 12.91 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:18:53 (20300): wrapper (7.9.26016): starting
19:18:53 (20300): 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
19:18:55 (20300): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:18:55 (20300): 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
22:59:43 (20300): C:/Windows/system32/cmd.exe exited; CPU time 13199.343750
22:59:43 (20300): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 165753319 bytes.
Dumping objects ->
{3835320} normal block at 0x000001235B42A520, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x000001235B42A750, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001235B42A7C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x00000123595F4B60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x00000123595F4AF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x000001235B417B50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001235961A4E0, 155 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) : {3835231} normal block at 0x00000123595EA8D0, 8 bytes long.
 Data: <  &#169;Y#   > 00 00 A9 59 23 01 00 00 
{3834583} normal block at 0x000001235961A320, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000123595EAEC0, 8 bytes long.
 Data: <pC_Y#   > 70 43 5F 59 23 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000123595F1320, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000123595E6390, 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 0x00000123595F5DD0, 16 bytes long.
 Data: < h_Y#           > 98 68 5F 59 23 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000123595F56F0, 16 bytes long.
 Data: <ph_Y#           > 70 68 5F 59 23 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000123595EE840, 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 0x00000123595F5CE0, 16 bytes long.
 Data: <Hh_Y#           > 48 68 5F 59 23 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000123595F58D0, 16 bytes long.
 Data: < h_Y#           > 20 68 5F 59 23 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000123595F5C90, 16 bytes long.
 Data: <&#248;g_Y#           > F8 67 5F 59 23 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000123595F5D30, 16 bytes long.
 Data: <&#208;g_Y#           > D0 67 5F 59 23 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000123595F4A10, 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 0x00000123595F6050, 16 bytes long.
 Data: < &#232;]Y#           > 88 E8 5D 59 23 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000123595EED80, 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 0x00000123595F5B50, 16 bytes long.
 Data: <`&#232;]Y#           > 60 E8 5D 59 23 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000123595F5F60, 16 bytes long.
 Data: <8&#232;]Y#           > 38 E8 5D 59 23 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000123595F59C0, 16 bytes long.
 Data: < &#232;]Y#           > 10 E8 5D 59 23 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000123595F5920, 16 bytes long.
 Data: <&#232;&#231;]Y#           > E8 E7 5D 59 23 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000123595F6190, 16 bytes long.
 Data: <&#192;&#231;]Y#           > C0 E7 5D 59 23 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000123595F5790, 16 bytes long.
 Data: < &#231;]Y#           > 98 E7 5D 59 23 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000123595EEEA0, 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 0x00000123595F6500, 16 bytes long.
 Data: <p&#231;]Y#           > 70 E7 5D 59 23 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000123595DE770, 320 bytes long.
 Data: < e_Y#   &#160;&#238;^Y#   > 00 65 5F 59 23 01 00 00 A0 EE 5E 59 23 01 00 00 
{275} normal block at 0x00000123595F5BA0, 16 bytes long.
 Data: <&#176;g_Y#           > B0 67 5F 59 23 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000123595F5650, 16 bytes long.
 Data: < g_Y#           > 88 67 5F 59 23 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000123595EE7E0, 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 0x00000123595F5D80, 16 bytes long.
 Data: <`g_Y#           > 60 67 5F 59 23 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000123595EE780, 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 0x00000123595F5600, 16 bytes long.
 Data: <&#168;f_Y#           > A8 66 5F 59 23 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000123595F60F0, 16 bytes long.
 Data: < f_Y#           > 80 66 5F 59 23 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000123595F61E0, 16 bytes long.
 Data: <Xf_Y#           > 58 66 5F 59 23 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000123595F5970, 16 bytes long.
 Data: <0f_Y#           > 30 66 5F 59 23 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000123595F6460, 16 bytes long.
 Data: < f_Y#           > 08 66 5F 59 23 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000123595F6320, 16 bytes long.
 Data: <&#224;e_Y#           > E0 65 5F 59 23 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000123595F6410, 16 bytes long.
 Data: < M_Y#           > 90 4D 5F 59 23 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000123595F4D90, 40 bytes long.
 Data: < d_Y#   P{A[#   > 10 64 5F 59 23 01 00 00 50 7B 41 5B 23 01 00 00 
{261} normal block at 0x00000123595F63C0, 16 bytes long.
 Data: <&#192;e_Y#           > C0 65 5F 59 23 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000123595F5740, 16 bytes long.
 Data: < e_Y#           > 98 65 5F 59 23 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000123595EECC0, 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 0x00000123595F56A0, 16 bytes long.
 Data: <pe_Y#           > 70 65 5F 59 23 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000123595F6570, 992 bytes long.
 Data: <&#160;V_Y#   &#192;&#236;^Y#   > A0 56 5F 59 23 01 00 00 C0 EC 5E 59 23 01 00 00 
{93} normal block at 0x00000123595EEAE0, 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 0x00000123595EAE70, 16 bytes long.
 Data: < N_Y#           > 00 4E 5F 59 23 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000123595F4E00, 40 bytes long.
 Data: <p&#174;^Y#   &#224;&#234;^Y#   > 70 AE 5E 59 23 01 00 00 E0 EA 5E 59 23 01 00 00 
{70} normal block at 0x00000123595EAC90, 16 bytes long.
 Data: < &#234; 8&#246;           > 80 EA 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000123595EADD0, 16 bytes long.
 Data: <@&#233; 8&#246;           > 40 E9 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000123595EA880, 16 bytes long.
 Data: <&#248;W	8&#246;           > F8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000123595EAD80, 16 bytes long.
 Data: <&#216;W	8&#246;           > D8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000123595EAB50, 16 bytes long.
 Data: <P 	8&#246;           > 50 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000123595EAB00, 16 bytes long.
 Data: <0 	8&#246;           > 30 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000123595EAF60, 16 bytes long.
 Data: <&#224; 	8&#246;           > E0 02 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000123595EAC40, 16 bytes long.
 Data: <  	8&#246;           > 10 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000123595EA920, 16 bytes long.
 Data: <p 	8&#246;           > 70 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000123595EB190, 16 bytes long.
 Data: < &#192; 8&#246;           > 18 C0 07 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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