Task 38609537

Name p38_A08_A31_r0_2-QUICO_ATM_OpenFF_p38-2-6-RND0192_2
Workunit 31562569
Created 15 Apr 2026, 0:31:48 UTC
Sent 15 Apr 2026, 0:31:57 UTC
Report deadline 20 Apr 2026, 0:31:57 UTC
Received 15 Apr 2026, 19:26:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637164
Run time 2 hours 45 min 24 sec
CPU time 2 hours 40 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,359.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 762.69 MB
Peak swap size 25.07 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:40:48 (42392): wrapper (7.9.26016): starting
11:40:48 (42392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A31_0.pdb
QB_A08_A31_0.xml
QB_A08_A31.inpcrd
QB_A08_A31_input.yaml
QB_A08_A31.pdb
QB_A08_A31.prmtop
QB_A08_A31_sys.xml
run.bat
run.sh
11:40:49 (42392): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:40:49 (42392): 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
14:25:21 (42392): C:/Windows/system32/cmd.exe exited; CPU time 9635.031250
14:25:21 (42392): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 142161787 bytes.
Dumping objects ->
{3835319} normal block at 0x0000013A85C48180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x0000013A85C481F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x0000013A85C47C40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x0000013A85C480A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000013A85C485E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x0000013A85BACBD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000013A85C0E1E0, 102 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) : {3835230} normal block at 0x0000013A83D4D610, 8 bytes long.
 Data: <  &#205;&#131;:   > 00 00 CD 83 3A 01 00 00 
{3834578} normal block at 0x0000013A85C0E550, 102 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 0x0000013A83D4CCB0, 8 bytes long.
 Data: < &#231;9&#132;:   > 80 E7 39 84 3A 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000013A83D41240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000013A83D3CBC0, 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 0x0000013A83D55630, 16 bytes long.
 Data: <X`&#213;&#131;:           > 58 60 D5 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000013A83D54E60, 16 bytes long.
 Data: <0`&#213;&#131;:           > 30 60 D5 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000013A83D507D0, 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 0x0000013A83D555E0, 16 bytes long.
 Data: < `&#213;&#131;:           > 08 60 D5 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013A83D55BD0, 16 bytes long.
 Data: <&#224;_&#213;&#131;:           > E0 5F D5 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013A83D556D0, 16 bytes long.
 Data: <&#184;_&#213;&#131;:           > B8 5F D5 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013A83D554F0, 16 bytes long.
 Data: < _&#213;&#131;:           > 90 5F D5 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013A83D53580, 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 0x0000013A83D55CC0, 16 bytes long.
 Data: <&#232; &#212;&#131;:           > E8 07 D4 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013A83D511F0, 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 0x0000013A83D55A40, 16 bytes long.
 Data: <&#192; &#212;&#131;:           > C0 07 D4 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013A83D55B30, 16 bytes long.
 Data: <  &#212;&#131;:           > 98 07 D4 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013A83D554A0, 16 bytes long.
 Data: <p &#212;&#131;:           > 70 07 D4 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013A83D54D70, 16 bytes long.
 Data: <H &#212;&#131;:           > 48 07 D4 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013A83D55A90, 16 bytes long.
 Data: <  &#212;&#131;:           > 20 07 D4 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013A83D559A0, 16 bytes long.
 Data: <&#248; &#212;&#131;:           > F8 06 D4 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013A83D509B0, 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 0x0000013A83D557C0, 16 bytes long.
 Data: <&#208; &#212;&#131;:           > D0 06 D4 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013A83D406D0, 320 bytes long.
 Data: <&#192;W&#213;&#131;:   &#176;	&#213;&#131;:   > C0 57 D5 83 3A 01 00 00 B0 09 D5 83 3A 01 00 00 
{276} normal block at 0x0000013A83D55B80, 16 bytes long.
 Data: <p_&#213;&#131;:           > 70 5F D5 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013A83D55360, 16 bytes long.
 Data: <H_&#213;&#131;:           > 48 5F D5 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013A83D50C50, 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 0x0000013A83D55400, 16 bytes long.
 Data: < _&#213;&#131;:           > 20 5F D5 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013A83D51130, 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 0x0000013A83D55C20, 16 bytes long.
 Data: <h^&#213;&#131;:           > 68 5E D5 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013A83D55680, 16 bytes long.
 Data: <@^&#213;&#131;:           > 40 5E D5 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013A83D55AE0, 16 bytes long.
 Data: < ^&#213;&#131;:           > 18 5E D5 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013A83D55130, 16 bytes long.
 Data: <&#240;]&#213;&#131;:           > F0 5D D5 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013A83D54FA0, 16 bytes long.
 Data: <&#200;]&#213;&#131;:           > C8 5D D5 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013A83D55450, 16 bytes long.
 Data: <&#160;]&#213;&#131;:           > A0 5D D5 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013A83D54DC0, 16 bytes long.
 Data: < 5&#213;&#131;:           > 10 35 D5 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013A83D53510, 40 bytes long.
 Data: <&#192;M&#213;&#131;:   &#208;&#203;&#186;&#133;:   > C0 4D D5 83 3A 01 00 00 D0 CB BA 85 3A 01 00 00 
{262} normal block at 0x0000013A83D552C0, 16 bytes long.
 Data: < ]&#213;&#131;:           > 80 5D D5 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013A83D550E0, 16 bytes long.
 Data: <X]&#213;&#131;:           > 58 5D D5 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013A83D50EF0, 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 0x0000013A83D55770, 16 bytes long.
 Data: <0]&#213;&#131;:           > 30 5D D5 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000013A83D55D30, 992 bytes long.
 Data: <pW&#213;&#131;:   &#240; &#213;&#131;:   > 70 57 D5 83 3A 01 00 00 F0 0E D5 83 3A 01 00 00 
{94} normal block at 0x0000013A83D50950, 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 0x0000013A83D4D070, 16 bytes long.
 Data: <p2&#213;&#131;:           > 70 32 D5 83 3A 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000013A83D53270, 40 bytes long.
 Data: <p&#208;&#212;&#131;:   P	&#213;&#131;:   > 70 D0 D4 83 3A 01 00 00 50 09 D5 83 3A 01 00 00 
{71} normal block at 0x0000013A83D4D570, 16 bytes long.
 Data: < &#234;kg&#246;           > 80 EA 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000013A83D4D430, 16 bytes long.
 Data: <@&#233;kg&#246;           > 40 E9 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000013A83D4D4D0, 16 bytes long.
 Data: <&#248;Whg&#246;           > F8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013A83D4D700, 16 bytes long.
 Data: <&#216;Whg&#246;           > D8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013A83D4D6B0, 16 bytes long.
 Data: <P hg&#246;           > 50 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013A83D4D020, 16 bytes long.
 Data: <0 hg&#246;           > 30 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013A83D4D110, 16 bytes long.
 Data: <&#224; hg&#246;           > E0 02 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013A83D4D660, 16 bytes long.
 Data: <  hg&#246;           > 10 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013A83D4D5C0, 16 bytes long.
 Data: <p hg&#246;           > 70 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013A83D4D3E0, 16 bytes long.
 Data: < &#192;fg&#246;           > 18 C0 66 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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