Task 38637440

Name tnks2_A07_A03_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND4588_2
Workunit 31585229
Created 29 Apr 2026, 16:10:19 UTC
Sent 29 Apr 2026, 16:10:29 UTC
Report deadline 4 May 2026, 16:10:29 UTC
Received 29 Apr 2026, 19:23:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648183
Run time 3 hours 13 min 18 sec
CPU time 3 hours 14 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,863.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 527.05 MB
Peak swap size 6.65 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:11:56 (19964): wrapper (7.9.26016): starting
12:11:56 (19964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A03_0.pdb
QB_A07_A03_0.xml
QB_A07_A03.inpcrd
QB_A07_A03_input.yaml
QB_A07_A03.pdb
QB_A07_A03.prmtop
QB_A07_A03_sys.xml
run.bat
run.sh
12:11:57 (19964): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:11:57 (19964): 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
15:23:04 (19964): C:/Windows/system32/cmd.exe exited; CPU time 11670.515625
15:23:04 (19964): 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: 189718447 bytes.
Dumping objects ->
{3835190} normal block at 0x00000128692C9650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x00000128692C90A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x00000128692C9260, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835157} normal block at 0x00000128692C9030, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x00000128692C97A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835115} normal block at 0x000001286ADE4370, 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) : {3835102} normal block at 0x000001286929DF90, 8 bytes long.
 Data: <  &#181;j(   > 00 00 B5 6A 28 01 00 00 
{3833963} normal block at 0x000001286929DEA0, 8 bytes long.
 Data: < &#216;(i(   > 20 D8 28 69 28 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000012869290990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000012869291E20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000128692A6570, 16 bytes long.
 Data: <&#232;j*i(           > E8 6A 2A 69 28 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000128692A6430, 16 bytes long.
 Data: <&#192;j*i(           > C0 6A 2A 69 28 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001286929F5F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000128692A5F30, 16 bytes long.
 Data: < j*i(           > 98 6A 2A 69 28 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000128692A6020, 16 bytes long.
 Data: <pj*i(           > 70 6A 2A 69 28 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000128692A64D0, 16 bytes long.
 Data: <Hj*i(           > 48 6A 2A 69 28 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000128692A6610, 16 bytes long.
 Data: < j*i(           > 20 6A 2A 69 28 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000128692A0E10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000128692A6250, 16 bytes long.
 Data: <X )i(           > 58 08 29 69 28 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001286929FA70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000128692A6390, 16 bytes long.
 Data: <0 )i(           > 30 08 29 69 28 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000128692A63E0, 16 bytes long.
 Data: <  )i(           > 08 08 29 69 28 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000128692A6200, 16 bytes long.
 Data: <&#224; )i(           > E0 07 29 69 28 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000128692A61B0, 16 bytes long.
 Data: <&#184; )i(           > B8 07 29 69 28 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000128692A6340, 16 bytes long.
 Data: <  )i(           > 90 07 29 69 28 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000128692A5E90, 16 bytes long.
 Data: <h )i(           > 68 07 29 69 28 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001286929FE30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000128692A6520, 16 bytes long.
 Data: <@ )i(           > 40 07 29 69 28 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012869290740, 320 bytes long.
 Data: < e*i(   0&#254;)i(   > 20 65 2A 69 28 01 00 00 30 FE 29 69 28 01 00 00 
{277} normal block at 0x00000128692A66B0, 16 bytes long.
 Data: < j*i(           > 00 6A 2A 69 28 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000128692A5800, 16 bytes long.
 Data: <&#216;i*i(           > D8 69 2A 69 28 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001286929F7D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000128692A62A0, 16 bytes long.
 Data: <&#176;i*i(           > B0 69 2A 69 28 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000128692A0010, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000128692A5EE0, 16 bytes long.
 Data: <&#248;h*i(           > F8 68 2A 69 28 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000128692A6750, 16 bytes long.
 Data: <&#208;h*i(           > D0 68 2A 69 28 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000128692A6480, 16 bytes long.
 Data: <&#168;h*i(           > A8 68 2A 69 28 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000128692A5BC0, 16 bytes long.
 Data: < h*i(           > 80 68 2A 69 28 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000128692A6110, 16 bytes long.
 Data: <Xh*i(           > 58 68 2A 69 28 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000128692A62F0, 16 bytes long.
 Data: <0h*i(           > 30 68 2A 69 28 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000128692A5B70, 16 bytes long.
 Data: <&#160; *i(           > A0 14 2A 69 28 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000128692A14A0, 40 bytes long.
 Data: <p[*i(   pC&#222;j(   > 70 5B 2A 69 28 01 00 00 70 43 DE 6A 28 01 00 00 
{263} normal block at 0x00000128692A5B20, 16 bytes long.
 Data: < h*i(           > 10 68 2A 69 28 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000128692A6660, 16 bytes long.
 Data: <&#232;g*i(           > E8 67 2A 69 28 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001286929F590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000128692A59E0, 16 bytes long.
 Data: <&#192;g*i(           > C0 67 2A 69 28 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000128692A67C0, 992 bytes long.
 Data: <&#224;Y*i(    &#245;)i(   > E0 59 2A 69 28 01 00 00 90 F5 29 69 28 01 00 00 
{95} normal block at 0x000001286929F470, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001286929DFE0, 16 bytes long.
 Data: <  *i(           > 80 0E 2A 69 28 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000128692A0E80, 40 bytes long.
 Data: <&#224;&#223;)i(   p&#244;)i(   > E0 DF 29 69 28 01 00 00 70 F4 29 69 28 01 00 00 
{72} normal block at 0x000001286929DE50, 16 bytes long.
 Data: < &#234;&#219;&#147;&#246;           > 80 EA DB 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001286929D720, 16 bytes long.
 Data: <@&#233;&#219;&#147;&#246;           > 40 E9 DB 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001286929D220, 16 bytes long.
 Data: <&#248;W&#216;&#147;&#246;           > F8 57 D8 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001286929D770, 16 bytes long.
 Data: <&#216;W&#216;&#147;&#246;           > D8 57 D8 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001286929D630, 16 bytes long.
 Data: <P &#216;&#147;&#246;           > 50 04 D8 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001286929D5E0, 16 bytes long.
 Data: <0 &#216;&#147;&#246;           > 30 04 D8 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001286929D310, 16 bytes long.
 Data: <&#224; &#216;&#147;&#246;           > E0 02 D8 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001286929D4F0, 16 bytes long.
 Data: <  &#216;&#147;&#246;           > 10 04 D8 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001286929D810, 16 bytes long.
 Data: <p &#216;&#147;&#246;           > 70 04 D8 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001286929D180, 16 bytes long.
 Data: < &#192;&#214;&#147;&#246;           > 18 C0 D6 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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