Task 38623346

Name p38_2_A32_A26_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND0106_0
Workunit 31573972
Created 21 Apr 2026, 10:49:04 UTC
Sent 21 Apr 2026, 10:49:10 UTC
Report deadline 26 Apr 2026, 10:49:10 UTC
Received 21 Apr 2026, 14:49:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 593616
Run time 4 hours 0 min 47 sec
CPU time 4 hours 4 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,505.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.41 MB
Peak swap size 6.94 GB
Peak disk usage 3.51 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:53:03 (48724): wrapper (7.9.26016): starting
19:53:03 (48724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A26_0.pdb
QB_A32_A26_0.xml
QB_A32_A26.inpcrd
QB_A32_A26_input.yaml
QB_A32_A26.pdb
QB_A32_A26.prmtop
QB_A32_A26_sys.xml
run.bat
run.sh
19:53:04 (48724): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:53:04 (48724): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' &#130;&#205;&#129;A&#147;&#224;&#149;&#148;&#131;R&#131;}&#131;&#147;&#131;h&#130;&#220;&#130;&#189;&#130;&#205;&#138;O&#149;&#148;&#131;R&#131;}&#131;&#147;&#131;h&#129;A
&#145;&#128;&#141;&#236;&#137;&#194;&#148;\&#130;&#200;&#131;v&#131;&#141;&#131;O&#131;&#137;&#131;&#128;&#130;&#220;&#130;&#189;&#130;&#205;&#131;o&#131;b&#131;` &#131;t&#131;@&#131;C&#131;&#139;&#130;&#198;&#130;&#181;&#130;&#196;&#148;F&#142;&#175;&#130;&#179;&#130;&#234;&#130;&#196;&#130;&#162;&#130;&#220;&#130;&#185;&#130;&#241;&#129;B
  WARNING: The script pyaml.exe is installed in 'D:\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 'D:\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
23:49:26 (48724): C:/Windows/system32/cmd.exe exited; CPU time 14652.687500
23:49:26 (48724): 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: 221033039 bytes.
Dumping objects ->
{3835325} normal block at 0x00000208AB781170, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835314} normal block at 0x00000208AB780ED0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x00000208AB780A70, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835292} normal block at 0x00000208AB7807D0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x00000208AB781330, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835250} normal block at 0x00000208AB878720, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835237} normal block at 0x00000208A97AE0F0, 8 bytes long.
 Data: <  &#206;&#169;    > 00 00 CE A9 08 02 00 00 
{3834073} normal block at 0x00000208A97AE780, 8 bytes long.
 Data: < &#221;y&#169;    > 90 DD 79 A9 08 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000208A97A1D20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000208A97A27E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000208A97B6F00, 16 bytes long.
 Data: <&#184;u{&#169;            > B8 75 7B A9 08 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000208A97B6C30, 16 bytes long.
 Data: < u{&#169;            > 90 75 7B A9 08 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000208A97B0500, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000208A97B62D0, 16 bytes long.
 Data: <hu{&#169;            > 68 75 7B A9 08 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000208A97B64B0, 16 bytes long.
 Data: <@u{&#169;            > 40 75 7B A9 08 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000208A97B6E10, 16 bytes long.
 Data: < u{&#169;            > 18 75 7B A9 08 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000208A97B7180, 16 bytes long.
 Data: < t{&#169;            > F0 74 7B A9 08 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000208A97B2450, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000208A97B69B0, 16 bytes long.
 Data: <( z&#169;            > 28 0E 7A A9 08 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000208A97B0B60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000208A97B6870, 16 bytes long.
 Data: <  z&#169;            > 00 0E 7A A9 08 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000208A97B6820, 16 bytes long.
 Data: <&#216; z&#169;            > D8 0D 7A A9 08 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000208A97B65A0, 16 bytes long.
 Data: <&#176; z&#169;            > B0 0D 7A A9 08 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000208A97B6CD0, 16 bytes long.
 Data: <  z&#169;            > 88 0D 7A A9 08 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000208A97B66E0, 16 bytes long.
 Data: <` z&#169;            > 60 0D 7A A9 08 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000208A97B6AA0, 16 bytes long.
 Data: <8 z&#169;            > 38 0D 7A A9 08 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000208A97B0AA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000208A97B6E60, 16 bytes long.
 Data: <  z&#169;            > 10 0D 7A A9 08 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000208A97A0D10, 320 bytes long.
 Data: <`n{&#169;      {&#169;    > 60 6E 7B A9 08 02 00 00 A0 0A 7B A9 08 02 00 00 
{280} normal block at 0x00000208A97B6D70, 16 bytes long.
 Data: <&#208;t{&#169;            > D0 74 7B A9 08 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000208A97B6DC0, 16 bytes long.
 Data: <&#168;t{&#169;            > A8 74 7B A9 08 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000208A97B0320, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000208A97B6460, 16 bytes long.
 Data: < t{&#169;            > 80 74 7B A9 08 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000208A97B07A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000208A97B6FF0, 16 bytes long.
 Data: <&#200;s{&#169;            > C8 73 7B A9 08 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000208A97B7220, 16 bytes long.
 Data: < s{&#169;            > A0 73 7B A9 08 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000208A97B6550, 16 bytes long.
 Data: <xs{&#169;            > 78 73 7B A9 08 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000208A97B6960, 16 bytes long.
 Data: <Ps{&#169;            > 50 73 7B A9 08 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000208A97B7090, 16 bytes long.
 Data: <(s{&#169;            > 28 73 7B A9 08 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000208A97B6780, 16 bytes long.
 Data: < s{&#169;            > 00 73 7B A9 08 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000208A97B71D0, 16 bytes long.
 Data: < #{&#169;            > E0 23 7B A9 08 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000208A97B23E0, 40 bytes long.
 Data: <&#208;q{&#169;       &#171;    > D0 71 7B A9 08 02 00 00 20 87 87 AB 08 02 00 00 
{266} normal block at 0x00000208A97B6BE0, 16 bytes long.
 Data: < r{&#169;            > E0 72 7B A9 08 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000208A97B6730, 16 bytes long.
 Data: <&#184;r{&#169;            > B8 72 7B A9 08 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000208A97B09E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000208A97B6FA0, 16 bytes long.
 Data: < r{&#169;            > 90 72 7B A9 08 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000208A97B7290, 992 bytes long.
 Data: < o{&#169;     	{&#169;    > A0 6F 7B A9 08 02 00 00 E0 09 7B A9 08 02 00 00 
{98} normal block at 0x00000208A97B0DA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000208A97AE730, 16 bytes long.
 Data: < "{&#169;            > 90 22 7B A9 08 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000208A97B2290, 40 bytes long.
 Data: <0 z&#169;      {&#169;    > 30 E7 7A A9 08 02 00 00 A0 0D 7B A9 08 02 00 00 
{73} normal block at 0x00000208A97AE9B0, 16 bytes long.
 Data: <   j            > 80 EA EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000208A97AE370, 16 bytes long.
 Data: <@  j            > 40 E9 EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000208A97AE190, 16 bytes long.
 Data: < W j            > F8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000208A97AE690, 16 bytes long.
 Data: <&#216;W j            > D8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000208A97AE0A0, 16 bytes long.
 Data: <P  j            > 50 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000208A97ADEC0, 16 bytes long.
 Data: <0  j            > 30 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000208A97AE050, 16 bytes long.
 Data: <   j            > E0 02 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000208A97ADE70, 16 bytes long.
 Data: <   j            > 10 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000208A97AE500, 16 bytes long.
 Data: <p  j            > 70 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000208A97ADF10, 16 bytes long.
 Data: < &#192; j            > 18 C0 E7 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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