Task 38614764

Name p38_2_A04_A15_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND3927_0
Workunit 31567123
Created 17 Apr 2026, 13:43:53 UTC
Sent 17 Apr 2026, 13:48:25 UTC
Report deadline 22 Apr 2026, 13:48:25 UTC
Received 17 Apr 2026, 21:22:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645105
Run time 3 hours 1 min 18 sec
CPU time 3 hours 1 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,616.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 763.84 MB
Peak swap size 8.54 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:24:24 (17240): wrapper (7.9.26016): starting
03:24:24 (17240): 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
03:24:25 (17240): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:24:25 (17240): 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.
tar: run.log: file changed as we read it
06:20:57 (17240): C:/Windows/system32/cmd.exe exited; CPU time 10878.171875
06:20:57 (17240): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 224346535 bytes.
Dumping objects ->
{3835599} normal block at 0x000001D97389DF80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835588} normal block at 0x000001D9718D5580, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x000001D9718D54A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835566} normal block at 0x000001D9718D53C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000001D9718D5350, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835524} normal block at 0x000001D9738EA900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000001D9738FEE10, 102 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) : {3835510} normal block at 0x000001D9718CE460, 8 bytes long.
 Data: <   q&#217;   > 00 00 82 71 D9 01 00 00 
{3834778} normal block at 0x000001D9738FE310, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834065} normal block at 0x000001D9718CDE70, 8 bytes long.
 Data: <&#176;K s&#217;   > B0 4B 94 73 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001D9718C0CF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D9718C1D70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001D9718D5A40, 16 bytes long.
 Data: <Xn q&#217;           > 58 6E 8D 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D9718D59F0, 16 bytes long.
 Data: <0n q&#217;           > 30 6E 8D 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D9718D0440, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001D9718D6350, 16 bytes long.
 Data: < n q&#217;           > 08 6E 8D 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D9718D64E0, 16 bytes long.
 Data: < m q&#217;           > E0 6D 8D 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D9718D59A0, 16 bytes long.
 Data: <&#184;m q&#217;           > B8 6D 8D 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D9718D5900, 16 bytes long.
 Data: < m q&#217;           > 90 6D 8D 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D9718D5430, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001D9718D5770, 16 bytes long.
 Data: <8  q&#217;           > 38 F5 8B 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D9718D01A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001D9718D6490, 16 bytes long.
 Data: <   q&#217;           > 10 F5 8B 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D9718D5B80, 16 bytes long.
 Data: <   q&#217;           > E8 F4 8B 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D9718D6170, 16 bytes long.
 Data: <&#192;  q&#217;           > C0 F4 8B 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D9718D6440, 16 bytes long.
 Data: <   q&#217;           > 98 F4 8B 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D9718D5E00, 16 bytes long.
 Data: <p  q&#217;           > 70 F4 8B 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D9718D5DB0, 16 bytes long.
 Data: <H  q&#217;           > 48 F4 8B 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D9718D0200, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001D9718D5EF0, 16 bytes long.
 Data: <   q&#217;           > 20 F4 8B 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D9718BF420, 320 bytes long.
 Data: < ^ q&#217;      q&#217;   > F0 5E 8D 71 D9 01 00 00 00 02 8D 71 D9 01 00 00 
{278} normal block at 0x000001D9718D66C0, 16 bytes long.
 Data: <pm q&#217;           > 70 6D 8D 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D9718D6670, 16 bytes long.
 Data: <Hm q&#217;           > 48 6D 8D 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D9718CF9C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001D9718D5EA0, 16 bytes long.
 Data: < m q&#217;           > 20 6D 8D 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D9718D0500, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001D9718D5860, 16 bytes long.
 Data: <hl q&#217;           > 68 6C 8D 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D9718D5CC0, 16 bytes long.
 Data: <@l q&#217;           > 40 6C 8D 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D9718D6620, 16 bytes long.
 Data: < l q&#217;           > 18 6C 8D 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D9718D5B30, 16 bytes long.
 Data: < k q&#217;           > F0 6B 8D 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D9718D5C20, 16 bytes long.
 Data: <&#200;k q&#217;           > C8 6B 8D 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D9718D5810, 16 bytes long.
 Data: < k q&#217;           > A0 6B 8D 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D9718D5C70, 16 bytes long.
 Data: <@P q&#217;           > 40 50 8D 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D9718D5040, 40 bytes long.
 Data: <p\ q&#217;    &#169; s&#217;   > 70 5C 8D 71 D9 01 00 00 00 A9 8E 73 D9 01 00 00 
{264} normal block at 0x000001D9718D57C0, 16 bytes long.
 Data: < k q&#217;           > 80 6B 8D 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D9718D5D10, 16 bytes long.
 Data: <Xk q&#217;           > 58 6B 8D 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D9718CF900, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001D9718D5950, 16 bytes long.
 Data: <0k q&#217;           > 30 6B 8D 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D9718D6B30, 992 bytes long.
 Data: <PY q&#217;      q&#217;   > 50 59 8D 71 D9 01 00 00 00 F9 8C 71 D9 01 00 00 
{96} normal block at 0x000001D9718CF960, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001D9718CDB50, 16 bytes long.
 Data: <&#176;&#213; q&#217;           > B0 D5 8B 71 D9 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001D9718BD5B0, 40 bytes long.
 Data: <P&#219; q&#217;   `  q&#217;   > 50 DB 8C 71 D9 01 00 00 60 F9 8C 71 D9 01 00 00 
{71} normal block at 0x000001D9718CDBF0, 16 bytes long.
 Data: <  &#192;\            > 80 EA C0 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D9718CE0F0, 16 bytes long.
 Data: <@ &#192;\            > 40 E9 C0 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D9718CD7E0, 16 bytes long.
 Data: < W&#189;\            > F8 57 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D9718CD920, 16 bytes long.
 Data: <&#216;W&#189;\            > D8 57 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D9718CE050, 16 bytes long.
 Data: <P &#189;\            > 50 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D9718CE410, 16 bytes long.
 Data: <0 &#189;\            > 30 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D9718CE000, 16 bytes long.
 Data: <  &#189;\            > E0 02 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D9718CE280, 16 bytes long.
 Data: <  &#189;\            > 10 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D9718CDF10, 16 bytes long.
 Data: <p &#189;\            > 70 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D9718CDCE0, 16 bytes long.
 Data: < &#192;&#187;\            > 18 C0 BB 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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