Task 38622728

Name p38_2_A05_A34_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND8006_0
Workunit 31573443
Created 20 Apr 2026, 22:30:25 UTC
Sent 20 Apr 2026, 22:30:28 UTC
Report deadline 25 Apr 2026, 22:30:28 UTC
Received 21 Apr 2026, 7:56:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 4 hours 58 min 55 sec
CPU time 4 hours 58 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 275.60 MB
Peak swap size 13.18 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
19:57:48 (500): wrapper (7.9.26016): starting
19:57:48 (500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A34_0.pdb
QB_A05_A34_0.xml
QB_A05_A34.inpcrd
QB_A05_A34_input.yaml
QB_A05_A34.pdb
QB_A05_A34.prmtop
QB_A05_A34_sys.xml
run.bat
run.sh
19:57:51 (500): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:57:51 (500): 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
00:52:24 (500): C:/Windows/system32/cmd.exe exited; CPU time 17935.625000
00:52:24 (500): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 232067197 bytes.
Dumping objects ->
{3835322} normal block at 0x000001A33DCACB20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000001A33DCACF80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000001A33DCACE30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x000001A33BE84940, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000001A33BE848D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x000001A33DCF6D00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001A33DD53D20, 155 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) : {3835233} normal block at 0x000001A33BE7DAD0, 8 bytes long.
 Data: <  5<&#163;   > 00 00 35 3C A3 01 00 00 
{3834585} normal block at 0x000001A33DD54260, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001A33BE7D260, 8 bytes long.
 Data: <&#208;3&#213;=&#163;   > D0 33 D5 3D A3 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001A33BE70D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A33BE72110, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001A33BE85170, 16 bytes long.
 Data: <hc&#232;;&#163;           > 68 63 E8 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A33BE85CB0, 16 bytes long.
 Data: <@c&#232;;&#163;           > 40 63 E8 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A33BE80B50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001A33BE85120, 16 bytes long.
 Data: < c&#232;;&#163;           > 18 63 E8 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A33BE85A30, 16 bytes long.
 Data: <&#240;b&#232;;&#163;           > F0 62 E8 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A33BE85990, 16 bytes long.
 Data: <&#200;b&#232;;&#163;           > C8 62 E8 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A33BE85080, 16 bytes long.
 Data: <&#160;b&#232;;&#163;           > A0 62 E8 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A33BE849B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001A33BE853A0, 16 bytes long.
 Data: <X&#242;&#230;;&#163;           > 58 F2 E6 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A33BE81150, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001A33BE856C0, 16 bytes long.
 Data: <0&#242;&#230;;&#163;           > 30 F2 E6 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A33BE85940, 16 bytes long.
 Data: < &#242;&#230;;&#163;           > 08 F2 E6 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A33BE850D0, 16 bytes long.
 Data: <&#224;&#241;&#230;;&#163;           > E0 F1 E6 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A33BE85490, 16 bytes long.
 Data: <&#184;&#241;&#230;;&#163;           > B8 F1 E6 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A33BE85620, 16 bytes long.
 Data: < &#241;&#230;;&#163;           > 90 F1 E6 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A33BE85440, 16 bytes long.
 Data: <h&#241;&#230;;&#163;           > 68 F1 E6 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A33BE81270, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001A33BE85F80, 16 bytes long.
 Data: <@&#241;&#230;;&#163;           > 40 F1 E6 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A33BE6F140, 320 bytes long.
 Data: < _&#232;;&#163;   p &#232;;&#163;   > 80 5F E8 3B A3 01 00 00 70 12 E8 3B A3 01 00 00 
{276} normal block at 0x000001A33BE85DF0, 16 bytes long.
 Data: < b&#232;;&#163;           > 80 62 E8 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A33BE85C60, 16 bytes long.
 Data: <Xb&#232;;&#163;           > 58 62 E8 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A33BE80E50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001A33BE85710, 16 bytes long.
 Data: <0b&#232;;&#163;           > 30 62 E8 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A33BE80730, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001A33BE85530, 16 bytes long.
 Data: <xa&#232;;&#163;           > 78 61 E8 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A33BE85FD0, 16 bytes long.
 Data: <Pa&#232;;&#163;           > 50 61 E8 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A33BE858A0, 16 bytes long.
 Data: <(a&#232;;&#163;           > 28 61 E8 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A33BE85210, 16 bytes long.
 Data: < a&#232;;&#163;           > 00 61 E8 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A33BE858F0, 16 bytes long.
 Data: <&#216;`&#232;;&#163;           > D8 60 E8 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A33BE85D00, 16 bytes long.
 Data: <&#176;`&#232;;&#163;           > B0 60 E8 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A33BE85F30, 16 bytes long.
 Data: < J&#232;;&#163;           > 90 4A E8 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A33BE84A90, 40 bytes long.
 Data: <0_&#232;;&#163;    m&#207;=&#163;   > 30 5F E8 3B A3 01 00 00 00 6D CF 3D A3 01 00 00 
{262} normal block at 0x000001A33BE85580, 16 bytes long.
 Data: < `&#232;;&#163;           > 90 60 E8 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A33BE859E0, 16 bytes long.
 Data: <h`&#232;;&#163;           > 68 60 E8 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A33BE80610, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001A33BE852B0, 16 bytes long.
 Data: <@`&#232;;&#163;           > 40 60 E8 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A33BE86040, 992 bytes long.
 Data: <&#176;R&#232;;&#163;     &#232;;&#163;   > B0 52 E8 3B A3 01 00 00 10 06 E8 3B A3 01 00 00 
{94} normal block at 0x000001A33BE80A30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001A33BE7D8F0, 16 bytes long.
 Data: <pD&#232;;&#163;           > 70 44 E8 3B A3 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001A33BE84470, 40 bytes long.
 Data: <&#240;&#216;&#231;;&#163;   0 &#232;;&#163;   > F0 D8 E7 3B A3 01 00 00 30 0A E8 3B A3 01 00 00 
{71} normal block at 0x000001A33BE7D490, 16 bytes long.
 Data: < &#234;&#193; &#247;           > 80 EA C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A33BE7D760, 16 bytes long.
 Data: <@&#233;&#193; &#247;           > 40 E9 C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A33BE7CD60, 16 bytes long.
 Data: <&#248;W&#190; &#247;           > F8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A33BE7CBD0, 16 bytes long.
 Data: <&#216;W&#190; &#247;           > D8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A33BE7CEF0, 16 bytes long.
 Data: <P &#190; &#247;           > 50 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A33BE7D8A0, 16 bytes long.
 Data: <0 &#190; &#247;           > 30 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A33BE7D120, 16 bytes long.
 Data: <&#224; &#190; &#247;           > E0 02 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A33BE7D300, 16 bytes long.
 Data: <  &#190; &#247;           > 10 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A33BE7D350, 16 bytes long.
 Data: <p &#190; &#247;           > 70 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A33BE7D580, 16 bytes long.
 Data: < &#192;&#188; &#247;           > 18 C0 BC 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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