Task 38622739

Name p38_A03_A08_r0_1-QUICO_ATM_OpenFF_p38-3-6-RND1253_0
Workunit 31573452
Created 20 Apr 2026, 22:42:16 UTC
Sent 20 Apr 2026, 22:42:18 UTC
Report deadline 25 Apr 2026, 22:42:18 UTC
Received 21 Apr 2026, 3:34:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625863
Run time 4 hours 52 min 9 sec
CPU time 4 hours 52 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,037.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.76 MB
Peak swap size 13.08 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
01:48:02 (28344): wrapper (7.9.26016): starting
01:48:02 (28344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A08_0.pdb
QB_A03_A08_0.xml
QB_A03_A08.inpcrd
QB_A03_A08_input.yaml
QB_A03_A08.pdb
QB_A03_A08.prmtop
QB_A03_A08_sys.xml
run.bat
run.sh
01:48:04 (28344): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:48:04 (28344): 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
06:34:09 (28344): C:/Windows/system32/cmd.exe exited; CPU time 17540.968750
06:34:09 (28344): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 328238391 bytes.
Dumping objects ->
{3835650} normal block at 0x000002680EA7EC20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835639} normal block at 0x000002680EA7EC90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835628} normal block at 0x000002680EA7EBB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835617} normal block at 0x000002680EA7F400, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x000002680CDB5860, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835575} normal block at 0x000002680EACCE60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835564} normal block at 0x000002680CE0E750, 140 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) : {3835561} normal block at 0x000002680CDA90F0, 8 bytes long.
 Data: <  &#210; h   > 00 00 D2 0C 68 02 00 00 
{3834738} normal block at 0x000002680CE0DA50, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833973} normal block at 0x000002680CDA9370, 8 bytes long.
 Data: <@&#230;  h   > 40 E6 9D 0E 68 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002680CDA1840, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002680CDA1CD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000002680CDB6550, 16 bytes long.
 Data: <Xl&#219; h           > 58 6C DB 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002680CDB64B0, 16 bytes long.
 Data: <0l&#219; h           > 30 6C DB 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002680CDAF870, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000002680CDB67D0, 16 bytes long.
 Data: < l&#219; h           > 08 6C DB 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002680CDB6410, 16 bytes long.
 Data: <&#224;k&#219; h           > E0 6B DB 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002680CDB63C0, 16 bytes long.
 Data: <&#184;k&#219; h           > B8 6B DB 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002680CDB65F0, 16 bytes long.
 Data: < k&#219; h           > 90 6B DB 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002680CDB5240, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000002680CDB6230, 16 bytes long.
 Data: <h&#252;&#217; h           > 68 FC D9 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002680CDB0410, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000002680CDB61E0, 16 bytes long.
 Data: <@&#252;&#217; h           > 40 FC D9 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002680CDB59C0, 16 bytes long.
 Data: < &#252;&#217; h           > 18 FC D9 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002680CDB5D80, 16 bytes long.
 Data: <&#240;&#251;&#217; h           > F0 FB D9 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002680CDB5FB0, 16 bytes long.
 Data: <&#200;&#251;&#217; h           > C8 FB D9 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002680CDB5C90, 16 bytes long.
 Data: <&#160;&#251;&#217; h           > A0 FB D9 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002680CDB60A0, 16 bytes long.
 Data: <x&#251;&#217; h           > 78 FB D9 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002680CDAFFF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000002680CDB6050, 16 bytes long.
 Data: <P&#251;&#217; h           > 50 FB D9 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002680CD9FB50, 320 bytes long.
 Data: <P`&#219; h   &#240;&#255;&#218; h   > 50 60 DB 0C 68 02 00 00 F0 FF DA 0C 68 02 00 00 
{282} normal block at 0x000002680CDB6460, 16 bytes long.
 Data: <pk&#219; h           > 70 6B DB 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002680CDB5BF0, 16 bytes long.
 Data: <Hk&#219; h           > 48 6B DB 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002680CDB0350, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000002680CDB5F60, 16 bytes long.
 Data: < k&#219; h           > 20 6B DB 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002680CDB0230, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000002680CDB6780, 16 bytes long.
 Data: <hj&#219; h           > 68 6A DB 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002680CDB6320, 16 bytes long.
 Data: <@j&#219; h           > 40 6A DB 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002680CDB5A10, 16 bytes long.
 Data: < j&#219; h           > 18 6A DB 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002680CDB5F10, 16 bytes long.
 Data: <&#240;i&#219; h           > F0 69 DB 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002680CDB68C0, 16 bytes long.
 Data: <&#200;i&#219; h           > C8 69 DB 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002680CDB60F0, 16 bytes long.
 Data: <&#160;i&#219; h           > A0 69 DB 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002680CDB6820, 16 bytes long.
 Data: <&#160;V&#219; h           > A0 56 DB 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002680CDB56A0, 40 bytes long.
 Data: < h&#219; h   `&#206;&#172; h   > 20 68 DB 0C 68 02 00 00 60 CE AC 0E 68 02 00 00 
{268} normal block at 0x000002680CDB6690, 16 bytes long.
 Data: < i&#219; h           > 80 69 DB 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002680CDB5CE0, 16 bytes long.
 Data: <Xi&#219; h           > 58 69 DB 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002680CDB0470, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000002680CDB5EC0, 16 bytes long.
 Data: <0i&#219; h           > 30 69 DB 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002680CDB6930, 992 bytes long.
 Data: <&#192;^&#219; h   p &#219; h   > C0 5E DB 0C 68 02 00 00 70 04 DB 0C 68 02 00 00 
{100} normal block at 0x000002680CDB01D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000002680CDA96E0, 16 bytes long.
 Data: <0V&#219; h           > 30 56 DB 0C 68 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000002680CDB5630, 40 bytes long.
 Data: <&#224;&#150;&#218; h   &#208; &#219; h   > E0 96 DA 0C 68 02 00 00 D0 01 DB 0C 68 02 00 00 
{77} normal block at 0x000002680CDA94B0, 16 bytes long.
 Data: < &#234;&#197;+&#247;           > 80 EA C5 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002680CDA9AA0, 16 bytes long.
 Data: <@&#233;&#197;+&#247;           > 40 E9 C5 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002680CDA9320, 16 bytes long.
 Data: <&#248;W&#194;+&#247;           > F8 57 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002680CDA9DC0, 16 bytes long.
 Data: <&#216;W&#194;+&#247;           > D8 57 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002680CDA92D0, 16 bytes long.
 Data: <P &#194;+&#247;           > 50 04 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002680CDA9050, 16 bytes long.
 Data: <0 &#194;+&#247;           > 30 04 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002680CDA9EB0, 16 bytes long.
 Data: <&#224; &#194;+&#247;           > E0 02 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002680CDA9B90, 16 bytes long.
 Data: <  &#194;+&#247;           > 10 04 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002680CDA9F50, 16 bytes long.
 Data: <p &#194;+&#247;           > 70 04 C2 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002680CDA9A50, 16 bytes long.
 Data: < &#192;&#192;+&#247;           > 18 C0 C0 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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