Task 38642841

Name tnks2_A22_A23_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-3-6-RND6046_0
Workunit 31589480
Created 7 May 2026, 4:12:32 UTC
Sent 7 May 2026, 4:12:39 UTC
Report deadline 12 May 2026, 4:12:39 UTC
Received 7 May 2026, 9:51:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549134
Run time 5 hours 23 min 7 sec
CPU time 5 hours 11 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,152.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 523.12 MB
Peak swap size 6.71 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
23:24:39 (16444): wrapper (7.9.26016): starting
23:24:39 (16444): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A23_0.pdb
QB_A22_A23_0.xml
QB_A22_A23.inpcrd
QB_A22_A23_input.yaml
QB_A22_A23.pdb
QB_A22_A23.prmtop
QB_A22_A23_sys.xml
run.bat
run.sh
23:24:41 (16444): Library/usr/bin/tar.exe exited; CPU time 0.062500
23:24:41 (16444): 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
04:48:49 (16444): C:/Windows/system32/cmd.exe exited; CPU time 18687.796875
04:48:49 (16444): 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: 376973049 bytes.
Dumping objects ->
{3835296} normal block at 0x000001FB843F1250, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x000001FB843F1640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x000001FB843F0840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835263} normal block at 0x000001FB843F0920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835252} normal block at 0x000001FB843F14F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835221} normal block at 0x000001FB844EFCE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001FB845072A0, 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) : {3835207} normal block at 0x000001FB828ECF60, 8 bytes long.
 Data: <  &&#132;&#251;   > 00 00 26 84 FB 01 00 00 
{3834575} normal block at 0x000001FB84507AE0, 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 0x000001FB828ED690, 8 bytes long.
 Data: < a &#130;&#251;   > 10 61 8D 82 FB 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001FB828E8C70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FB828EE3D0, 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 0x000001FB828ED0A0, 16 bytes long.
 Data: <&#248;&#225;&#142;&#130;&#251;           > F8 E1 8E 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FB828EDD20, 16 bytes long.
 Data: <&#208;&#225;&#142;&#130;&#251;           > D0 E1 8E 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FB828E94D0, 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 0x000001FB828EDAA0, 16 bytes long.
 Data: <&#168;&#225;&#142;&#130;&#251;           > A8 E1 8E 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FB828ED640, 16 bytes long.
 Data: < &#225;&#142;&#130;&#251;           > 80 E1 8E 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FB828ED550, 16 bytes long.
 Data: <X&#225;&#142;&#130;&#251;           > 58 E1 8E 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FB828EDC80, 16 bytes long.
 Data: <0&#225;&#142;&#130;&#251;           > 30 E1 8E 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FB828E7500, 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 0x000001FB828ED500, 16 bytes long.
 Data: <(Q &#130;&#251;           > 28 51 8D 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FB828E98F0, 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 0x000001FB828ED230, 16 bytes long.
 Data: < Q &#130;&#251;           > 00 51 8D 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FB828EDC30, 16 bytes long.
 Data: <&#216;P &#130;&#251;           > D8 50 8D 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FB828EDD70, 16 bytes long.
 Data: <&#176;P &#130;&#251;           > B0 50 8D 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FB828ED1E0, 16 bytes long.
 Data: < P &#130;&#251;           > 88 50 8D 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FB828ED4B0, 16 bytes long.
 Data: <`P &#130;&#251;           > 60 50 8D 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FB828EDA00, 16 bytes long.
 Data: <8P &#130;&#251;           > 38 50 8D 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FB828E9470, 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 0x000001FB828EDA50, 16 bytes long.
 Data: < P &#130;&#251;           > 10 50 8D 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FB828D5010, 320 bytes long.
 Data: <P&#218;&#142;&#130;&#251;   p&#148;&#142;&#130;&#251;   > 50 DA 8E 82 FB 01 00 00 70 94 8E 82 FB 01 00 00 
{273} normal block at 0x000001FB828ED0F0, 16 bytes long.
 Data: < &#225;&#142;&#130;&#251;           > 10 E1 8E 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FB828ED190, 16 bytes long.
 Data: <&#232;&#224;&#142;&#130;&#251;           > E8 E0 8E 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FB828E9650, 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 0x000001FB828ED460, 16 bytes long.
 Data: <&#192;&#224;&#142;&#130;&#251;           > C0 E0 8E 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FB828E9110, 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 0x000001FB828ED3C0, 16 bytes long.
 Data: < &#224;&#142;&#130;&#251;           > 08 E0 8E 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FB828EDB90, 16 bytes long.
 Data: <&#224;&#223;&#142;&#130;&#251;           > E0 DF 8E 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FB828ED960, 16 bytes long.
 Data: <&#184;&#223;&#142;&#130;&#251;           > B8 DF 8E 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FB828EDB40, 16 bytes long.
 Data: < &#223;&#142;&#130;&#251;           > 90 DF 8E 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FB828ED5F0, 16 bytes long.
 Data: <h&#223;&#142;&#130;&#251;           > 68 DF 8E 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FB828ED370, 16 bytes long.
 Data: <@&#223;&#142;&#130;&#251;           > 40 DF 8E 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FB828ED820, 16 bytes long.
 Data: < q&#142;&#130;&#251;           > 80 71 8E 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FB828E7180, 40 bytes long.
 Data: < &#216;&#142;&#130;&#251;   &#224;&#252;N&#132;&#251;   > 20 D8 8E 82 FB 01 00 00 E0 FC 4E 84 FB 01 00 00 
{259} normal block at 0x000001FB828EDCD0, 16 bytes long.
 Data: < &#223;&#142;&#130;&#251;           > 20 DF 8E 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FB828ED410, 16 bytes long.
 Data: <&#248;&#222;&#142;&#130;&#251;           > F8 DE 8E 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FB828E9E90, 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 0x000001FB828ECFB0, 16 bytes long.
 Data: <&#208;&#222;&#142;&#130;&#251;           > D0 DE 8E 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FB828EDED0, 992 bytes long.
 Data: <&#176;&#207;&#142;&#130;&#251;    &#158;&#142;&#130;&#251;   > B0 CF 8E 82 FB 01 00 00 90 9E 8E 82 FB 01 00 00 
{91} normal block at 0x000001FB828E9710, 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 0x000001FB828E0400, 16 bytes long.
 Data: <0p&#142;&#130;&#251;           > 30 70 8E 82 FB 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001FB828E7030, 40 bytes long.
 Data: <  &#142;&#130;&#251;    &#151;&#142;&#130;&#251;   > 00 04 8E 82 FB 01 00 00 10 97 8E 82 FB 01 00 00 
{68} normal block at 0x000001FB828E05E0, 16 bytes long.
 Data: < &#234; &#226;&#246;           > 80 EA 1F E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FB828DFCD0, 16 bytes long.
 Data: <@&#233; &#226;&#246;           > 40 E9 1F E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FB828DFF00, 16 bytes long.
 Data: <&#248;W &#226;&#246;           > F8 57 1C E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FB828E07C0, 16 bytes long.
 Data: <&#216;W &#226;&#246;           > D8 57 1C E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FB828DFC80, 16 bytes long.
 Data: <P  &#226;&#246;           > 50 04 1C E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FB828DFC30, 16 bytes long.
 Data: <0  &#226;&#246;           > 30 04 1C E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FB828E0360, 16 bytes long.
 Data: <&#224;  &#226;&#246;           > E0 02 1C E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FB828E0540, 16 bytes long.
 Data: <   &#226;&#246;           > 10 04 1C E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FB828E02C0, 16 bytes long.
 Data: <p  &#226;&#246;           > 70 04 1C E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FB828DFA50, 16 bytes long.
 Data: < &#192; &#226;&#246;           > 18 C0 1A E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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