Task 38620491

Name p38_2_A21_A33_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND7284_0
Workunit 31571651
Created 19 Apr 2026, 9:04:39 UTC
Sent 19 Apr 2026, 9:04:44 UTC
Report deadline 24 Apr 2026, 9:04:44 UTC
Received 20 Apr 2026, 10:21:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625863
Run time 4 hours 54 min 47 sec
CPU time 4 hours 54 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,037.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.19 MB
Peak swap size 13.04 GB
Peak disk usage 4.45 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
12:11:13 (25980): wrapper (7.9.26016): starting
12:11:13 (25980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A33_0.pdb
QB_A21_A33_0.xml
QB_A21_A33.inpcrd
QB_A21_A33_input.yaml
QB_A21_A33.pdb
QB_A21_A33.prmtop
QB_A21_A33_sys.xml
run.bat
run.sh
12:11:14 (25980): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:11:14 (25980): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835561} normal block at 0x000002C203FDA1C0, 8 bytes long.
 Data: <        > 00 00 F8 03 C2 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x000002C203FCDD00, 1080 bytes long.
 Data: <        x       > 88 A6 00 00 CD CD CD CD 78 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002C203FD1230, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:07:25 (40300): wrapper (7.9.26016): starting
19:07:25 (40300): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
22:45:59 (40300): C:/Windows/system32/cmd.exe exited; CPU time 13290.359375
22:45:59 (40300): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 236051872 bytes.
Dumping objects ->
{3850333} normal block at 0x000002261B0187A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850322} normal block at 0x000002261B017EE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850311} normal block at 0x000002261B018B90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850300} normal block at 0x000002261B018650, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850289} normal block at 0x0000022619234DF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850258} normal block at 0x000002261AFCA840, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850247} normal block at 0x000002261928E160, 140 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) : {3850244} normal block at 0x0000022619229AD0, 8 bytes long.
 Data: <    &   > 00 00 20 19 26 02 00 00 
{3849421} normal block at 0x000002261928DA10, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848656} normal block at 0x0000022619229A30, 8 bytes long.
 Data: < {  &   > 20 7B 05 1B 26 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000022619221750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000022619222170, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x0000022619236310, 16 bytes long.
 Data: <&#232;l# &           > E8 6C 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000022619235F00, 16 bytes long.
 Data: <&#192;l# &           > C0 6C 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000022619230200, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x0000022619235D20, 16 bytes long.
 Data: < l# &           > 98 6C 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000226192364A0, 16 bytes long.
 Data: <pl# &           > 70 6C 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022619235BE0, 16 bytes long.
 Data: <Hl# &           > 48 6C 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022619235F50, 16 bytes long.
 Data: < l# &           > 20 6C 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022619234E60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x0000022619235EB0, 16 bytes long.
 Data: <&#216; # &           > D8 13 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002261922FD80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x0000022619235E60, 16 bytes long.
 Data: <&#176; # &           > B0 13 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022619235B90, 16 bytes long.
 Data: <  # &           > 88 13 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022619235AF0, 16 bytes long.
 Data: <` # &           > 60 13 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000226192365E0, 16 bytes long.
 Data: <8 # &           > 38 13 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022619235CD0, 16 bytes long.
 Data: <  # &           > 10 13 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022619236450, 16 bytes long.
 Data: <&#232; # &           > E8 12 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002261922F9C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x0000022619235B40, 16 bytes long.
 Data: <&#192; # &           > C0 12 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000226192312C0, 320 bytes long.
 Data: <@[# &   &#192;&#249;" &   > 40 5B 23 19 26 02 00 00 C0 F9 22 19 26 02 00 00 
{282} normal block at 0x0000022619236950, 16 bytes long.
 Data: < l# &           > 00 6C 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022619236400, 16 bytes long.
 Data: <&#216;k# &           > D8 6B 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000226192300E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x0000022619235AA0, 16 bytes long.
 Data: <&#176;k# &           > B0 6B 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022619230500, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x0000022619236900, 16 bytes long.
 Data: <&#248;j# &           > F8 6A 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022619236860, 16 bytes long.
 Data: <&#208;j# &           > D0 6A 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000226192362C0, 16 bytes long.
 Data: <&#168;j# &           > A8 6A 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022619236810, 16 bytes long.
 Data: < j# &           > 80 6A 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022619235E10, 16 bytes long.
 Data: <Xj# &           > 58 6A 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022619235C30, 16 bytes long.
 Data: <0j# &           > 30 6A 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000226192368B0, 16 bytes long.
 Data: <0S# &           > 30 53 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022619235330, 40 bytes long.
 Data: <&#176;h# &   @&#168;&#252; &   > B0 68 23 19 26 02 00 00 40 A8 FC 1A 26 02 00 00 
{268} normal block at 0x0000022619236220, 16 bytes long.
 Data: < j# &           > 10 6A 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022619236770, 16 bytes long.
 Data: <&#232;i# &           > E8 69 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022619230380, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x0000022619236720, 16 bytes long.
 Data: <&#192;i# &           > C0 69 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000226192369C0, 992 bytes long.
 Data: < g# &     # &   > 20 67 23 19 26 02 00 00 80 03 23 19 26 02 00 00 
{100} normal block at 0x0000022619230320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x0000022619229850, 16 bytes long.
 Data: < Q# &           > 00 51 23 19 26 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000022619235100, 40 bytes long.
 Data: <P " &     # &   > 50 98 22 19 26 02 00 00 20 03 23 19 26 02 00 00 
{77} normal block at 0x0000022619229080, 16 bytes long.
 Data: < &#234;&#197;+&#247;           > 80 EA C5 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000022619229BC0, 16 bytes long.
 Data: <@&#233;&#197;+&#247;           > 40 E9 C5 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000226192293A0, 16 bytes long.
 Data: <&#248;W&#194;+&#247;           > F8 57 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000022619229D00, 16 bytes long.
 Data: <&#216;W&#194;+&#247;           > D8 57 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000022619229260, 16 bytes long.
 Data: <P &#194;+&#247;           > 50 04 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022619229DF0, 16 bytes long.
 Data: <0 &#194;+&#247;           > 30 04 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022619229F30, 16 bytes long.
 Data: <&#224; &#194;+&#247;           > E0 02 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000226192297B0, 16 bytes long.
 Data: <  &#194;+&#247;           > 10 04 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022619229120, 16 bytes long.
 Data: <p &#194;+&#247;           > 70 04 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000226192296C0, 16 bytes long.
 Data: < &#192;&#192;+&#247;           > 18 C0 C0 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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