Task 38643955

Name tnks2_A02_A05_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-5-6-RND8266_0
Workunit 31589899
Created 7 May 2026, 23:42:06 UTC
Sent 7 May 2026, 23:42:10 UTC
Report deadline 12 May 2026, 23:42:10 UTC
Received 8 May 2026, 9:41:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602451
Run time 9 hours 52 min 19 sec
CPU time 9 hours 35 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,202.88 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 517.75 MB
Peak swap size 4.98 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:43:02 (2416): wrapper (7.9.26016): starting
01:43:02 (2416): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A05_0.pdb
QB_A02_A05_0.xml
QB_A02_A05.inpcrd
QB_A02_A05_input.yaml
QB_A02_A05.pdb
QB_A02_A05.prmtop
QB_A02_A05_sys.xml
run.bat
run.sh
01:43:03 (2416): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:43:03 (2416): 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\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 'C:\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
11:40:59 (2416): C:/Windows/system32/cmd.exe exited; CPU time 34548.250000
11:40:59 (2416): 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: 505761393 bytes.
Dumping objects ->
{3835511} normal block at 0x00000202778B55A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835500} normal block at 0x00000202778B56F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835489} normal block at 0x00000202778B5530, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835478} normal block at 0x00000202778B51B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x00000202778B50D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835436} normal block at 0x00000202795147F0, 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) : {3835423} normal block at 0x00000202778ADB30, 8 bytes long.
 Data: <  &#131;w    > 00 00 83 77 02 02 00 00 
{3833965} normal block at 0x00000202778AD270, 8 bytes long.
 Data: <p&#215;&#137;w    > 70 D7 89 77 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000202778A0CA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000202778A2430, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000202778B6470, 16 bytes long.
 Data: <&#200;k&#139;w            > C8 6B 8B 77 02 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000202778B5B60, 16 bytes long.
 Data: <&#160;k&#139;w            > A0 6B 8B 77 02 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000202778B1810, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000202778B6010, 16 bytes long.
 Data: <xk&#139;w            > 78 6B 8B 77 02 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000202778B6380, 16 bytes long.
 Data: <Pk&#139;w            > 50 6B 8B 77 02 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000202778B5F20, 16 bytes long.
 Data: <(k&#139;w            > 28 6B 8B 77 02 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000202778B5930, 16 bytes long.
 Data: < k&#139;w            > 00 6B 8B 77 02 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000202778B5290, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000202778B5FC0, 16 bytes long.
 Data: <&#168; &#138;w            > A8 07 8A 77 02 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000202778B12D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000202778B5C00, 16 bytes long.
 Data: <  &#138;w            > 80 07 8A 77 02 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000202778B5BB0, 16 bytes long.
 Data: <X &#138;w            > 58 07 8A 77 02 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000202778B5ED0, 16 bytes long.
 Data: <0 &#138;w            > 30 07 8A 77 02 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000202778B6420, 16 bytes long.
 Data: <  &#138;w            > 08 07 8A 77 02 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000202778B5E80, 16 bytes long.
 Data: <&#224; &#138;w            > E0 06 8A 77 02 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000202778B5E30, 16 bytes long.
 Data: <&#184; &#138;w            > B8 06 8A 77 02 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000202778B13F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000202778B63D0, 16 bytes long.
 Data: <  &#138;w            > 90 06 8A 77 02 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000202778A0690, 320 bytes long.
 Data: <&#208;c&#139;w    &#240; &#139;w    > D0 63 8B 77 02 02 00 00 F0 13 8B 77 02 02 00 00 
{278} normal block at 0x00000202778B5D40, 16 bytes long.
 Data: <&#224;j&#139;w            > E0 6A 8B 77 02 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000202778B6290, 16 bytes long.
 Data: <&#184;j&#139;w            > B8 6A 8B 77 02 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000202778B0F70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000202778B5CF0, 16 bytes long.
 Data: < j&#139;w            > 90 6A 8B 77 02 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000202778B1870, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000202778B5A20, 16 bytes long.
 Data: <&#216;i&#139;w            > D8 69 8B 77 02 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000202778B6150, 16 bytes long.
 Data: <&#176;i&#139;w            > B0 69 8B 77 02 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000202778B6240, 16 bytes long.
 Data: < i&#139;w            > 88 69 8B 77 02 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000202778B58E0, 16 bytes long.
 Data: <`i&#139;w            > 60 69 8B 77 02 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000202778B5DE0, 16 bytes long.
 Data: <8i&#139;w            > 38 69 8B 77 02 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000202778B60B0, 16 bytes long.
 Data: < i&#139;w            > 10 69 8B 77 02 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000202778B5B10, 16 bytes long.
 Data: < V&#139;w            > 80 56 8B 77 02 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000202778B5680, 40 bytes long.
 Data: < [&#139;w    &#240;GQy    > 10 5B 8B 77 02 02 00 00 F0 47 51 79 02 02 00 00 
{264} normal block at 0x00000202778B6830, 16 bytes long.
 Data: <&#240;h&#139;w            > F0 68 8B 77 02 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000202778B59D0, 16 bytes long.
 Data: <&#200;h&#139;w            > C8 68 8B 77 02 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000202778B0FD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000202778B6330, 16 bytes long.
 Data: <&#160;h&#139;w            > A0 68 8B 77 02 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000202778B68A0, 992 bytes long.
 Data: <0c&#139;w    &#208; &#139;w    > 30 63 8B 77 02 02 00 00 D0 0F 8B 77 02 02 00 00 
{96} normal block at 0x00000202778B1210, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000202778AD9A0, 16 bytes long.
 Data: <p&#198;&#137;w            > 70 C6 89 77 02 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002027789C670, 40 bytes long.
 Data: <&#160;&#217;&#138;w      &#139;w    > A0 D9 8A 77 02 02 00 00 10 12 8B 77 02 02 00 00 
{73} normal block at 0x00000202778AD950, 16 bytes long.
 Data: < &#234;&#229;&#171;&#246;           > 80 EA E5 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000202778ADA40, 16 bytes long.
 Data: <@&#233;&#229;&#171;&#246;           > 40 E9 E5 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000202778ADC70, 16 bytes long.
 Data: <&#248;W&#226;&#171;&#246;           > F8 57 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000202778ADE50, 16 bytes long.
 Data: <&#216;W&#226;&#171;&#246;           > D8 57 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000202778AD220, 16 bytes long.
 Data: <P &#226;&#171;&#246;           > 50 04 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000202778AD7C0, 16 bytes long.
 Data: <0 &#226;&#171;&#246;           > 30 04 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000202778ADEF0, 16 bytes long.
 Data: <&#224; &#226;&#171;&#246;           > E0 02 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000202778AD130, 16 bytes long.
 Data: <  &#226;&#171;&#246;           > 10 04 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000202778AD180, 16 bytes long.
 Data: <p &#226;&#171;&#246;           > 70 04 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000202778AD6D0, 16 bytes long.
 Data: < &#192;&#224;&#171;&#246;           > 18 C0 E0 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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