Task 38619559

Name p38_2_A26_A08_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND6662_1
Workunit 31570349
Created 18 Apr 2026, 23:27:47 UTC
Sent 18 Apr 2026, 23:27:52 UTC
Report deadline 23 Apr 2026, 23:27:52 UTC
Received 19 Apr 2026, 11:26:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 7 hours 27 min 40 sec
CPU time 6 hours 47 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 673.13 MB
Peak swap size 12.94 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:40:32 (12496): wrapper (7.9.26016): starting
22:40:32 (12496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
22:40:33 (12496): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:40:33 (12496): 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
06:07:33 (12496): C:/Windows/system32/cmd.exe exited; CPU time 24463.703125
06:07:33 (12496): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 313768631 bytes.
Dumping objects ->
{3835567} normal block at 0x000001EC907A5420, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000001EC907A53B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000001EC907A5730, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x000001EC907A5260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x000001EC907A5340, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x000001EC925A7920, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000001EC92603920, 235 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) : {3835478} normal block at 0x000001EC9079D500, 8 bytes long.
 Data: <  &#197; &#236;   > 00 00 C5 90 EC 01 00 00 
{3834701} normal block at 0x000001EC907A37A0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001EC9079CFB0, 8 bytes long.
 Data: < &#213;x &#236;   > 20 D5 78 90 EC 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001EC90791310, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EC90792420, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001EC907A4490, 16 bytes long.
 Data: <8Pz &#236;           > 38 50 7A 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EC907A3FE0, 16 bytes long.
 Data: < Pz &#236;           > 10 50 7A 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EC907A0620, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001EC907A4170, 16 bytes long.
 Data: <&#232;Oz &#236;           > E8 4F 7A 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EC907A43F0, 16 bytes long.
 Data: <&#192;Oz &#236;           > C0 4F 7A 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EC907A3E00, 16 bytes long.
 Data: < Oz &#236;           > 98 4F 7A 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EC907A47B0, 16 bytes long.
 Data: <pOz &#236;           > 70 4F 7A 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EC907A5180, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001EC907A3F40, 16 bytes long.
 Data: <8&#252;x &#236;           > 38 FC 78 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EC907A05C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001EC907A3EA0, 16 bytes long.
 Data: < &#252;x &#236;           > 10 FC 78 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EC907A3C20, 16 bytes long.
 Data: <&#232;&#251;x &#236;           > E8 FB 78 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EC907A3EF0, 16 bytes long.
 Data: <&#192;&#251;x &#236;           > C0 FB 78 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EC907A3B80, 16 bytes long.
 Data: < &#251;x &#236;           > 98 FB 78 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EC907A4440, 16 bytes long.
 Data: <p&#251;x &#236;           > 70 FB 78 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EC907A3DB0, 16 bytes long.
 Data: <H&#251;x &#236;           > 48 FB 78 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EC907A0F80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001EC907A4120, 16 bytes long.
 Data: < &#251;x &#236;           > 20 FB 78 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EC9078FB20, 320 bytes long.
 Data: < Az &#236;     z &#236;   > 20 41 7A 90 EC 01 00 00 80 0F 7A 90 EC 01 00 00 
{272} normal block at 0x000001EC907A3A40, 16 bytes long.
 Data: <POz &#236;           > 50 4F 7A 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EC907A4670, 16 bytes long.
 Data: <(Oz &#236;           > 28 4F 7A 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EC907A10A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001EC907A41C0, 16 bytes long.
 Data: < Oz &#236;           > 00 4F 7A 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EC907A0FE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001EC907A4210, 16 bytes long.
 Data: <HNz &#236;           > 48 4E 7A 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EC907A39F0, 16 bytes long.
 Data: < Nz &#236;           > 20 4E 7A 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EC907A39A0, 16 bytes long.
 Data: <&#248;Mz &#236;           > F8 4D 7A 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EC907A3950, 16 bytes long.
 Data: <&#208;Mz &#236;           > D0 4D 7A 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EC907A4080, 16 bytes long.
 Data: <&#168;Mz &#236;           > A8 4D 7A 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EC907A3BD0, 16 bytes long.
 Data: < Mz &#236;           > 80 4D 7A 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EC907A45D0, 16 bytes long.
 Data: < Xz &#236;           > 10 58 7A 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EC907A5810, 40 bytes long.
 Data: <&#208;Ez &#236;    yZ&#146;&#236;   > D0 45 7A 90 EC 01 00 00 20 79 5A 92 EC 01 00 00 
{258} normal block at 0x000001EC907A4760, 16 bytes long.
 Data: <`Mz &#236;           > 60 4D 7A 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EC907A4620, 16 bytes long.
 Data: <8Mz &#236;           > 38 4D 7A 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EC907A1340, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001EC907A4710, 16 bytes long.
 Data: < Mz &#236;           > 10 4D 7A 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001EC907A4D10, 992 bytes long.
 Data: < Gz &#236;   @ z &#236;   > 10 47 7A 90 EC 01 00 00 40 13 7A 90 EC 01 00 00 
{90} normal block at 0x000001EC907A1280, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001EC9079D140, 16 bytes long.
 Data: <0&#174;x &#236;           > 30 AE 78 90 EC 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001EC9078AE30, 40 bytes long.
 Data: <@&#209;y &#236;     z &#236;   > 40 D1 79 90 EC 01 00 00 80 12 7A 90 EC 01 00 00 
{67} normal block at 0x000001EC9079D320, 16 bytes long.
 Data: < &#234;\ &#246;           > 80 EA 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EC9079DAA0, 16 bytes long.
 Data: <@&#233;\ &#246;           > 40 E9 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EC9079D280, 16 bytes long.
 Data: <&#248;WY &#246;           > F8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EC9079D0F0, 16 bytes long.
 Data: <&#216;WY &#246;           > D8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EC9079CEC0, 16 bytes long.
 Data: <P Y &#246;           > 50 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EC9079DD70, 16 bytes long.
 Data: <0 Y &#246;           > 30 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EC9079DCD0, 16 bytes long.
 Data: <&#224; Y &#246;           > E0 02 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EC9079D9B0, 16 bytes long.
 Data: <  Y &#246;           > 10 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EC9079D820, 16 bytes long.
 Data: <p Y &#246;           > 70 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EC9079CF10, 16 bytes long.
 Data: < &#192;W &#246;           > 18 C0 57 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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