Task 38644903

Name p38_3_A34_A33_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND8372_0
Workunit 31590135
Created 10 May 2026, 12:07:13 UTC
Sent 10 May 2026, 12:07:24 UTC
Report deadline 15 May 2026, 12:07:24 UTC
Received 11 May 2026, 20:07:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 15 hours 8 min 33 sec
CPU time 14 hours 23 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,172.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 615.41 MB
Peak swap size 3.65 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:02:25 (7148): wrapper (7.9.26016): starting
07:02:25 (7148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A33_0.pdb
QB_A34_A33_0.xml
QB_A34_A33.inpcrd
QB_A34_A33_input.yaml
QB_A34_A33.pdb
QB_A34_A33.prmtop
QB_A34_A33_sys.xml
run.bat
run.sh
07:02:30 (7148): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:02:30 (7148): 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\9\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\9\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
22:06:19 (7148): C:/Windows/system32/cmd.exe exited; CPU time 51801.031250
22:06:19 (7148): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 602435481 bytes.
Dumping objects ->
{3835132} normal block at 0x000002AE213D11A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x000002AE213D1520, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x000002AE213D14B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x000002AE213D1050, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x000002AE213D1750, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835057} normal block at 0x000002AE214C5B30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x000002AE1F9C0CD0, 145 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) : {3835043} normal block at 0x000002AE1F9678F0, 8 bytes long.
 Data: <  &#148; &#174;   > 00 00 94 1F AE 02 00 00 
{3834495} normal block at 0x000002AE1F9C0720, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002AE1F967440, 8 bytes long.
 Data: < &#234;&#164; &#174;   > 10 EA A4 1F AE 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002AE1F9735A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AE1F95B390, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002AE1F974860, 16 bytes long.
 Data: < V&#151; &#174;           > 98 56 97 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AE1F9746D0, 16 bytes long.
 Data: <pV&#151; &#174;           > 70 56 97 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AE1F96C070, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002AE1F9745E0, 16 bytes long.
 Data: <HV&#151; &#174;           > 48 56 97 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AE1F974590, 16 bytes long.
 Data: < V&#151; &#174;           > 20 56 97 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AE1F974770, 16 bytes long.
 Data: <&#248;U&#151; &#174;           > F8 55 97 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AE1F9744F0, 16 bytes long.
 Data: <&#208;U&#151; &#174;           > D0 55 97 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AE1F96E330, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002AE1F9743B0, 16 bytes long.
 Data: <h`&#149; &#174;           > 68 60 95 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AE1F96C550, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002AE1F9747C0, 16 bytes long.
 Data: <@`&#149; &#174;           > 40 60 95 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AE1F974C20, 16 bytes long.
 Data: < `&#149; &#174;           > 18 60 95 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AE1F9752B0, 16 bytes long.
 Data: <&#240;_&#149; &#174;           > F0 5F 95 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AE1F974F90, 16 bytes long.
 Data: <&#200;_&#149; &#174;           > C8 5F 95 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AE1F974810, 16 bytes long.
 Data: <&#160;_&#149; &#174;           > A0 5F 95 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AE1F974BD0, 16 bytes long.
 Data: <x_&#149; &#174;           > 78 5F 95 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AE1F96C4F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002AE1F974AE0, 16 bytes long.
 Data: <P_&#149; &#174;           > 50 5F 95 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AE1F955F50, 320 bytes long.
 Data: <&#224;J&#151; &#174;   &#240;&#196;&#150; &#174;   > E0 4A 97 1F AE 02 00 00 F0 C4 96 1F AE 02 00 00 
{273} normal block at 0x000002AE1F974450, 16 bytes long.
 Data: <&#176;U&#151; &#174;           > B0 55 97 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AE1F974A90, 16 bytes long.
 Data: < U&#151; &#174;           > 88 55 97 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AE1F96C910, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002AE1F974A40, 16 bytes long.
 Data: <`U&#151; &#174;           > 60 55 97 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AE1F96C490, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002AE1F975300, 16 bytes long.
 Data: <&#168;T&#151; &#174;           > A8 54 97 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AE1F974E00, 16 bytes long.
 Data: < T&#151; &#174;           > 80 54 97 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AE1F974720, 16 bytes long.
 Data: <XT&#151; &#174;           > 58 54 97 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AE1F974680, 16 bytes long.
 Data: <0T&#151; &#174;           > 30 54 97 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AE1F974E50, 16 bytes long.
 Data: < T&#151; &#174;           > 08 54 97 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AE1F975260, 16 bytes long.
 Data: <&#224;S&#151; &#174;           > E0 53 97 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AE1F975120, 16 bytes long.
 Data: <&#240;&#221;&#150; &#174;           > F0 DD 96 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AE1F96DDF0, 40 bytes long.
 Data: < Q&#151; &#174;   0[L!&#174;   > 20 51 97 1F AE 02 00 00 30 5B 4C 21 AE 02 00 00 
{259} normal block at 0x000002AE1F9751C0, 16 bytes long.
 Data: <&#192;S&#151; &#174;           > C0 53 97 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002AE1F975210, 16 bytes long.
 Data: < S&#151; &#174;           > 98 53 97 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002AE1F96C9D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002AE1F975170, 16 bytes long.
 Data: <pS&#151; &#174;           > 70 53 97 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002AE1F975370, 992 bytes long.
 Data: <pQ&#151; &#174;   &#208;&#201;&#150; &#174;   > 70 51 97 1F AE 02 00 00 D0 C9 96 1F AE 02 00 00 
{91} normal block at 0x000002AE1F96CCD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002AE1F968070, 16 bytes long.
 Data: <&#176;&#223;&#150; &#174;           > B0 DF 96 1F AE 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002AE1F96DFB0, 40 bytes long.
 Data: <p &#150; &#174;   &#208;&#204;&#150; &#174;   > 70 80 96 1F AE 02 00 00 D0 CC 96 1F AE 02 00 00 
{68} normal block at 0x000002AE1F967E90, 16 bytes long.
 Data: < &#234;&#252;&#135;&#247;           > 80 EA FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AE1F967670, 16 bytes long.
 Data: <@&#233;&#252;&#135;&#247;           > 40 E9 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AE1F967800, 16 bytes long.
 Data: <&#248;W&#249;&#135;&#247;           > F8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AE1F967990, 16 bytes long.
 Data: <&#216;W&#249;&#135;&#247;           > D8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AE1F967E40, 16 bytes long.
 Data: <P &#249;&#135;&#247;           > 50 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AE1F967A30, 16 bytes long.
 Data: <0 &#249;&#135;&#247;           > 30 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AE1F967580, 16 bytes long.
 Data: <&#224; &#249;&#135;&#247;           > E0 02 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AE1F967B70, 16 bytes long.
 Data: <  &#249;&#135;&#247;           > 10 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002AE1F967C10, 16 bytes long.
 Data: <p &#249;&#135;&#247;           > 70 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002AE1F967710, 16 bytes long.
 Data: < &#192;&#247;&#135;&#247;           > 18 C0 F7 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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