Task 38643676

Name p38_3_A32_A23_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND0758_0
Workunit 31589836
Created 7 May 2026, 17:20:30 UTC
Sent 7 May 2026, 17:20:34 UTC
Report deadline 12 May 2026, 17:20:34 UTC
Received 9 May 2026, 2:07:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 577664
Run time 1 days 8 hours 46 min 10 sec
CPU time 1 days 7 hours 51 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,184.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.88 MB
Peak swap size 5.19 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:24:08 (9436): wrapper (7.9.26016): starting
12:24:08 (9436): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
run.bat
run.sh
12:24:23 (9436): Library/usr/bin/tar.exe exited; CPU time 0.875000
12:24:23 (9436): 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\10\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\10\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
21:07:08 (9436): C:/Windows/system32/cmd.exe exited; CPU time 114690.953125
21:07:08 (9436): 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: 1397838491 bytes.
Dumping objects ->
{3835182} normal block at 0x000001E1C48C5F20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000001E1C48C6700, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835160} normal block at 0x000001E1C48C6230, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835149} normal block at 0x000001E1C48C6690, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835138} normal block at 0x000001E1C48C6620, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835107} normal block at 0x000001E1C64CB840, 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) : {3835094} normal block at 0x000001E1C48964A0, 8 bytes long.
 Data: <  #&#198;&#225;   > 00 00 23 C6 E1 01 00 00 
{3833945} normal block at 0x000001E1C4897300, 8 bytes long.
 Data: < &#190; &#196;&#225;   > 00 BE 8F C4 E1 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001E1C48A0230, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E1C489C3C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001E1C48A14B0, 16 bytes long.
 Data: <&#248;8&#138;&#196;&#225;           > F8 38 8A C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E1C48A1870, 16 bytes long.
 Data: <&#208;8&#138;&#196;&#225;           > D0 38 8A C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E1C489CAD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001E1C48A11E0, 16 bytes long.
 Data: <&#168;8&#138;&#196;&#225;           > A8 38 8A C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E1C48A1E10, 16 bytes long.
 Data: < 8&#138;&#196;&#225;           > 80 38 8A C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E1C48A1D70, 16 bytes long.
 Data: <X8&#138;&#196;&#225;           > 58 38 8A C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E1C48A1190, 16 bytes long.
 Data: <08&#138;&#196;&#225;           > 30 38 8A C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E1C489B1B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001E1C48A1F50, 16 bytes long.
 Data: <X&#195;&#137;&#196;&#225;           > 58 C3 89 C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E1C489CBF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001E1C48A1A50, 16 bytes long.
 Data: <0&#195;&#137;&#196;&#225;           > 30 C3 89 C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E1C48A1910, 16 bytes long.
 Data: < &#195;&#137;&#196;&#225;           > 08 C3 89 C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E1C48A1280, 16 bytes long.
 Data: <&#224;&#194;&#137;&#196;&#225;           > E0 C2 89 C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E1C48A1E60, 16 bytes long.
 Data: <&#184;&#194;&#137;&#196;&#225;           > B8 C2 89 C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E1C48A1D20, 16 bytes long.
 Data: < &#194;&#137;&#196;&#225;           > 90 C2 89 C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E1C48A1320, 16 bytes long.
 Data: <h&#194;&#137;&#196;&#225;           > 68 C2 89 C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E1C489D070, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001E1C48A1230, 16 bytes long.
 Data: <@&#194;&#137;&#196;&#225;           > 40 C2 89 C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E1C489C240, 320 bytes long.
 Data: <0 &#138;&#196;&#225;   p&#208;&#137;&#196;&#225;   > 30 12 8A C4 E1 01 00 00 70 D0 89 C4 E1 01 00 00 
{268} normal block at 0x000001E1C48A1410, 16 bytes long.
 Data: < 8&#138;&#196;&#225;           > 10 38 8A C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E1C48A1820, 16 bytes long.
 Data: <&#232;7&#138;&#196;&#225;           > E8 37 8A C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E1C489C710, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001E1C48A12D0, 16 bytes long.
 Data: <&#192;7&#138;&#196;&#225;           > C0 37 8A C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E1C489C8F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001E1C48A1C80, 16 bytes long.
 Data: < 7&#138;&#196;&#225;           > 08 37 8A C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E1C48A1CD0, 16 bytes long.
 Data: <&#224;6&#138;&#196;&#225;           > E0 36 8A C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E1C48A1C30, 16 bytes long.
 Data: <&#184;6&#138;&#196;&#225;           > B8 36 8A C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E1C48A1BE0, 16 bytes long.
 Data: < 6&#138;&#196;&#225;           > 90 36 8A C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E1C48A1730, 16 bytes long.
 Data: <h6&#138;&#196;&#225;           > 68 36 8A C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E1C48A1550, 16 bytes long.
 Data: <@6&#138;&#196;&#225;           > 40 36 8A C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E1C48A1140, 16 bytes long.
 Data: <&#208;&#183;&#137;&#196;&#225;           > D0 B7 89 C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E1C489B7D0, 40 bytes long.
 Data: <@ &#138;&#196;&#225;   @&#184;L&#198;&#225;   > 40 11 8A C4 E1 01 00 00 40 B8 4C C6 E1 01 00 00 
{254} normal block at 0x000001E1C48A17D0, 16 bytes long.
 Data: < 6&#138;&#196;&#225;           > 20 36 8A C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E1C48A1AF0, 16 bytes long.
 Data: <&#248;5&#138;&#196;&#225;           > F8 35 8A C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E1C489CA70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001E1C48A1460, 16 bytes long.
 Data: <&#208;5&#138;&#196;&#225;           > D0 35 8A C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001E1C48A35D0, 992 bytes long.
 Data: <` &#138;&#196;&#225;   p&#202;&#137;&#196;&#225;   > 60 14 8A C4 E1 01 00 00 70 CA 89 C4 E1 01 00 00 
{86} normal block at 0x000001E1C489C6B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001E1C4896F40, 16 bytes long.
 Data: < &#182;&#137;&#196;&#225;           > 80 B6 89 C4 E1 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001E1C489B680, 40 bytes long.
 Data: <@o&#137;&#196;&#225;   &#176;&#198;&#137;&#196;&#225;   > 40 6F 89 C4 E1 01 00 00 B0 C6 89 C4 E1 01 00 00 
{63} normal block at 0x000001E1C4896590, 16 bytes long.
 Data: < &#234;s&#241;&#247;           > 80 EA 73 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E1C4896C20, 16 bytes long.
 Data: <@&#233;s&#241;&#247;           > 40 E9 73 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E1C48963B0, 16 bytes long.
 Data: <&#248;Wp&#241;&#247;           > F8 57 70 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E1C4896630, 16 bytes long.
 Data: <&#216;Wp&#241;&#247;           > D8 57 70 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E1C4896B30, 16 bytes long.
 Data: <P p&#241;&#247;           > 50 04 70 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E1C4896540, 16 bytes long.
 Data: <0 p&#241;&#247;           > 30 04 70 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E1C4896EA0, 16 bytes long.
 Data: <&#224; p&#241;&#247;           > E0 02 70 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E1C4896E50, 16 bytes long.
 Data: <  p&#241;&#247;           > 10 04 70 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E1C4896AE0, 16 bytes long.
 Data: <p p&#241;&#247;           > 70 04 70 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001E1C4897260, 16 bytes long.
 Data: < &#192;n&#241;&#247;           > 18 C0 6E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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