Task 38619476

Name p38_A04_A29_r0_1-QUICO_ATM_OpenFF_p38-4-6-RND7493_0
Workunit 31570835
Created 18 Apr 2026, 22:25:12 UTC
Sent 18 Apr 2026, 22:25:15 UTC
Report deadline 23 Apr 2026, 22:25:15 UTC
Received 19 Apr 2026, 3:12:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627029
Run time 4 hours 18 min 2 sec
CPU time 4 hours 18 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,317.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 650.91 MB
Peak swap size 2.32 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:27:55 (54196): wrapper (7.9.26016): starting
15:27:55 (54196): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
15:28:26 (54196): Library/usr/bin/tar.exe exited; CPU time 0.281250
15:28:26 (54196): 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\4\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\4\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
20:11:41 (54196): C:/Windows/system32/cmd.exe exited; CPU time 15481.859375
20:11:41 (54196): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 298628733 bytes.
Dumping objects ->
{3835277} normal block at 0x0000023F500E1A10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x0000023F500E1070, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x0000023F500E0CF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x0000023F500E1460, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000023F500E1310, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x0000023F5018C800, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835188} normal block at 0x0000023F4E2A6380, 8 bytes long.
 Data: <  &#200;O?   > 00 00 C8 4F 3F 02 00 00 
{3834045} normal block at 0x0000023F4E2A6600, 8 bytes long.
 Data: <Pk"P?   > 50 6B 22 50 3F 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000023F4E2B0930, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023F4E29AA30, 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 0x0000023F4E2B2410, 16 bytes long.
 Data: <8>+N?           > 38 3E 2B 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023F4E2B22D0, 16 bytes long.
 Data: < >+N?           > 10 3E 2B 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023F4E2ADA90, 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 0x0000023F4E2B1920, 16 bytes long.
 Data: <&#232;=+N?           > E8 3D 2B 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023F4E2B2280, 16 bytes long.
 Data: <&#192;=+N?           > C0 3D 2B 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023F4E2B2050, 16 bytes long.
 Data: < =+N?           > 98 3D 2B 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023F4E2B1830, 16 bytes long.
 Data: <p=+N?           > 70 3D 2B 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023F4E2ACA20, 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 0x0000023F4E2B1740, 16 bytes long.
 Data: <h_)N?           > 68 5F 29 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023F4E2ADBB0, 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 0x0000023F4E2B17E0, 16 bytes long.
 Data: <@_)N?           > 40 5F 29 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023F4E2B1A10, 16 bytes long.
 Data: < _)N?           > 18 5F 29 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023F4E2B2000, 16 bytes long.
 Data: <&#240;^)N?           > F0 5E 29 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023F4E2B21E0, 16 bytes long.
 Data: <&#200;^)N?           > C8 5E 29 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023F4E2B18D0, 16 bytes long.
 Data: <&#160;^)N?           > A0 5E 29 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023F4E2B1D80, 16 bytes long.
 Data: <x^)N?           > 78 5E 29 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023F4E2AD010, 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 0x0000023F4E2B2320, 16 bytes long.
 Data: <P^)N?           > 50 5E 29 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023F4E295E50, 320 bytes long.
 Data: < #+N?    &#208;*N?   > 20 23 2B 4E 3F 02 00 00 10 D0 2A 4E 3F 02 00 00 
{273} normal block at 0x0000023F4E2B1C90, 16 bytes long.
 Data: <P=+N?           > 50 3D 2B 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023F4E2B1C40, 16 bytes long.
 Data: <(=+N?           > 28 3D 2B 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023F4E2AD4F0, 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 0x0000023F4E2B25A0, 16 bytes long.
 Data: < =+N?           > 00 3D 2B 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023F4E2AD130, 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 0x0000023F4E2B1FB0, 16 bytes long.
 Data: <H<+N?           > 48 3C 2B 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023F4E2B2640, 16 bytes long.
 Data: < <+N?           > 20 3C 2B 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023F4E2B1EC0, 16 bytes long.
 Data: <&#248;;+N?           > F8 3B 2B 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023F4E2B2190, 16 bytes long.
 Data: <&#208;;+N?           > D0 3B 2B 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023F4E2B1E20, 16 bytes long.
 Data: <&#168;;+N?           > A8 3B 2B 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023F4E2B20A0, 16 bytes long.
 Data: < ;+N?           > 80 3B 2B 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023F4E2B1BF0, 16 bytes long.
 Data: <p&#203;*N?           > 70 CB 2A 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023F4E2ACB70, 40 bytes long.
 Data: <&#240; +N?    &#200; P?   > F0 1B 2B 4E 3F 02 00 00 00 C8 18 50 3F 02 00 00 
{259} normal block at 0x0000023F4E2B2140, 16 bytes long.
 Data: <`;+N?           > 60 3B 2B 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023F4E2B1790, 16 bytes long.
 Data: <8;+N?           > 38 3B 2B 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023F4E2AD910, 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 0x0000023F4E2B20F0, 16 bytes long.
 Data: < ;+N?           > 10 3B 2B 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023F4E2B3B10, 992 bytes long.
 Data: <&#240; +N?    &#217;*N?   > F0 20 2B 4E 3F 02 00 00 10 D9 2A 4E 3F 02 00 00 
{91} normal block at 0x0000023F4E2ADF10, 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 0x0000023F4E2A6240, 16 bytes long.
 Data: < &#206;*N?           > 10 CE 2A 4E 3F 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000023F4E2ACE10, 40 bytes long.
 Data: <@b*N?    &#223;*N?   > 40 62 2A 4E 3F 02 00 00 10 DF 2A 4E 3F 02 00 00 
{66} normal block at 0x0000023F4E2A6970, 16 bytes long.
 Data: < &#234;0&#251;&#247;           > 80 EA 30 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023F4E2A6C40, 16 bytes long.
 Data: <@&#233;0&#251;&#247;           > 40 E9 30 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023F4E2A7050, 16 bytes long.
 Data: <&#248;W-&#251;&#247;           > F8 57 2D FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023F4E2A6BA0, 16 bytes long.
 Data: <&#216;W-&#251;&#247;           > D8 57 2D FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023F4E2A7000, 16 bytes long.
 Data: <P -&#251;&#247;           > 50 04 2D FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023F4E2A6F10, 16 bytes long.
 Data: <0 -&#251;&#247;           > 30 04 2D FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023F4E2A6F60, 16 bytes long.
 Data: <&#224; -&#251;&#247;           > E0 02 2D FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023F4E2A6BF0, 16 bytes long.
 Data: <  -&#251;&#247;           > 10 04 2D FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023F4E2A6830, 16 bytes long.
 Data: <p -&#251;&#247;           > 70 04 2D FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023F4E2A6740, 16 bytes long.
 Data: < &#192;+&#251;&#247;           > 18 C0 2B FB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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