Task 38621057

Name p38_2_A04_A15_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND1396_1
Workunit 31570877
Created 19 Apr 2026, 16:12:51 UTC
Sent 19 Apr 2026, 16:12:56 UTC
Report deadline 24 Apr 2026, 16:12:56 UTC
Received 20 Apr 2026, 9:06:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 4 hours 25 min 54 sec
CPU time 4 hours 25 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,034.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.46 MB
Peak swap size 12.95 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:58:48 (17936): wrapper (7.9.26016): starting
00:58:48 (17936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
00:58:51 (17936): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:58:51 (17936): 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\2\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\2\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
05:10:32 (17936): C:/Windows/system32/cmd.exe exited; CPU time 15954.703125
05:10:32 (17936): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 189595433 bytes.
Dumping objects ->
{3835332} normal block at 0x0000028B21390D80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835321} normal block at 0x0000028B21391100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835310} normal block at 0x0000028B21390A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835299} normal block at 0x0000028B213913A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x0000028B21391250, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835257} normal block at 0x0000028B21484F00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x0000028B213A0F00, 160 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) : {3835243} normal block at 0x0000028B1F798D90, 8 bytes long.
 Data: <  w &#139;   > 00 00 77 1F 8B 02 00 00 
{3834597} normal block at 0x0000028B213A03A0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000028B1F7987A0, 8 bytes long.
 Data: <  N!&#139;   > 20 1B 4E 21 8B 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000028B1F7A23D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000028B1F78D580, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000028B1F7A3500, 16 bytes long.
 Data: <xFz &#139;           > 78 46 7A 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000028B1F7A3EB0, 16 bytes long.
 Data: <PFz &#139;           > 50 46 7A 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000028B1F79ECB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000028B1F7A33C0, 16 bytes long.
 Data: <(Fz &#139;           > 28 46 7A 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028B1F7A3E60, 16 bytes long.
 Data: < Fz &#139;           > 00 46 7A 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028B1F7A3550, 16 bytes long.
 Data: <&#216;Ez &#139;           > D8 45 7A 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028B1F7A3370, 16 bytes long.
 Data: <&#176;Ez &#139;           > B0 45 7A 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028B1F79D540, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000028B1F7A3320, 16 bytes long.
 Data: < ^x &#139;           > 88 5E 78 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028B1F79EB90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000028B1F7A3E10, 16 bytes long.
 Data: <`^x &#139;           > 60 5E 78 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028B1F7A3DC0, 16 bytes long.
 Data: <8^x &#139;           > 38 5E 78 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028B1F7A3D70, 16 bytes long.
 Data: < ^x &#139;           > 10 5E 78 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028B1F7A3C80, 16 bytes long.
 Data: <&#232;]x &#139;           > E8 5D 78 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028B1F7A3910, 16 bytes long.
 Data: <&#192;]x &#139;           > C0 5D 78 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028B1F7A3B40, 16 bytes long.
 Data: < ]x &#139;           > 98 5D 78 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028B1F79F190, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000028B1F7A3C30, 16 bytes long.
 Data: <p]x &#139;           > 70 5D 78 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028B1F785D70, 320 bytes long.
 Data: <0<z &#139;    &#241;y &#139;   > 30 3C 7A 1F 8B 02 00 00 90 F1 79 1F 8B 02 00 00 
{279} normal block at 0x0000028B1F7A38C0, 16 bytes long.
 Data: < Ez &#139;           > 90 45 7A 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028B1F7A32D0, 16 bytes long.
 Data: <hEz &#139;           > 68 45 7A 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028B1F79E9B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000028B1F7A3410, 16 bytes long.
 Data: <@Ez &#139;           > 40 45 7A 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028B1F79F4F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000028B1F7A3AF0, 16 bytes long.
 Data: < Dz &#139;           > 88 44 7A 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028B1F7A37D0, 16 bytes long.
 Data: <`Dz &#139;           > 60 44 7A 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028B1F7A3780, 16 bytes long.
 Data: <8Dz &#139;           > 38 44 7A 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028B1F7A3690, 16 bytes long.
 Data: < Dz &#139;           > 10 44 7A 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028B1F7A3280, 16 bytes long.
 Data: <&#232;Cz &#139;           > E8 43 7A 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028B1F7A3BE0, 16 bytes long.
 Data: <&#192;Cz &#139;           > C0 43 7A 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028B1F7A3640, 16 bytes long.
 Data: <&#176;&#213;y &#139;           > B0 D5 79 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028B1F79D5B0, 40 bytes long.
 Data: <@6z &#139;    OH!&#139;   > 40 36 7A 1F 8B 02 00 00 00 4F 48 21 8B 02 00 00 
{265} normal block at 0x0000028B1F7A40E0, 16 bytes long.
 Data: <&#160;Cz &#139;           > A0 43 7A 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028B1F7A35F0, 16 bytes long.
 Data: <xCz &#139;           > 78 43 7A 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028B1F79EFB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000028B1F7A3B90, 16 bytes long.
 Data: <PCz &#139;           > 50 43 7A 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028B1F7A4350, 992 bytes long.
 Data: < ;z &#139;   &#176;&#239;y &#139;   > 90 3B 7A 1F 8B 02 00 00 B0 EF 79 1F 8B 02 00 00 
{97} normal block at 0x0000028B1F79EB30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000028B1F799290, 16 bytes long.
 Data: < &#215;y &#139;           > 00 D7 79 1F 8B 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000028B1F79D700, 40 bytes long.
 Data: < &#146;y &#139;   0&#235;y &#139;   > 90 92 79 1F 8B 02 00 00 30 EB 79 1F 8B 02 00 00 
{74} normal block at 0x0000028B1F798C00, 16 bytes long.
 Data: < &#234;&#178;]&#247;           > 80 EA B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000028B1F7991F0, 16 bytes long.
 Data: <@&#233;&#178;]&#247;           > 40 E9 B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000028B1F7988E0, 16 bytes long.
 Data: <&#248;W&#175;]&#247;           > F8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000028B1F798890, 16 bytes long.
 Data: <&#216;W&#175;]&#247;           > D8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028B1F798700, 16 bytes long.
 Data: <P &#175;]&#247;           > 50 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028B1F7987F0, 16 bytes long.
 Data: <0 &#175;]&#247;           > 30 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028B1F798B60, 16 bytes long.
 Data: <&#224; &#175;]&#247;           > E0 02 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028B1F799150, 16 bytes long.
 Data: <  &#175;]&#247;           > 10 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028B1F7983E0, 16 bytes long.
 Data: <p &#175;]&#247;           > 70 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028B1F798F70, 16 bytes long.
 Data: < &#192;&#173;]&#247;           > 18 C0 AD 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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