Task 38639212

Name BACE_A26_A08_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND1913_0
Workunit 31586829
Created 30 Apr 2026, 16:07:01 UTC
Sent 30 Apr 2026, 16:07:04 UTC
Report deadline 5 May 2026, 16:07:04 UTC
Received 1 May 2026, 12:44:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613742
Run time 3 hours 42 min 30 sec
CPU time 3 hours 41 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,171.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 652.05 MB
Peak swap size 5.38 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:01:31 (7764): wrapper (7.9.26016): starting
12:01:31 (7764): 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
12:01:32 (7764): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:01:32 (7764): 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
15:43:19 (7764): C:/Windows/system32/cmd.exe exited; CPU time 13261.000000
15:43:19 (7764): 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: 175684053 bytes.
Dumping objects ->
{3835233} normal block at 0x00000206C8151170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x00000206C8150BC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x00000206C8150990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835200} normal block at 0x00000206C8151020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x00000206C8150B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835158} normal block at 0x00000206C824DCC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x00000206C66055A0, 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) : {3835144} normal block at 0x00000206C65BB410, 8 bytes long.
 Data: <  &#247;&#199;    > 00 00 F7 C7 06 02 00 00 
{3834542} normal block at 0x00000206C6606C60, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000206C65BB280, 8 bytes long.
 Data: <@LZ&#198;    > 40 4C 5A C6 06 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000206C65A4520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000206C65A6350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000206C65BB910, 16 bytes long.
 Data: <&#200;&#191;[&#198;            > C8 BF 5B C6 06 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000206C65BAEC0, 16 bytes long.
 Data: <&#160;&#191;[&#198;            > A0 BF 5B C6 06 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000206C65B7180, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000206C65BAD80, 16 bytes long.
 Data: <x&#191;[&#198;            > 78 BF 5B C6 06 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000206C65BB190, 16 bytes long.
 Data: <P&#191;[&#198;            > 50 BF 5B C6 06 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000206C65BB8C0, 16 bytes long.
 Data: <(&#191;[&#198;            > 28 BF 5B C6 06 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000206C65BB140, 16 bytes long.
 Data: < &#191;[&#198;            > 00 BF 5B C6 06 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000206C65B6A00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000206C65BBB40, 16 bytes long.
 Data: <&#200;AZ&#198;            > C8 41 5A C6 06 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000206C65B7960, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000206C65BBAA0, 16 bytes long.
 Data: <&#160;AZ&#198;            > A0 41 5A C6 06 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000206C65BB2D0, 16 bytes long.
 Data: <xAZ&#198;            > 78 41 5A C6 06 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000206C65BB870, 16 bytes long.
 Data: <PAZ&#198;            > 50 41 5A C6 06 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000206C65BAE70, 16 bytes long.
 Data: <(AZ&#198;            > 28 41 5A C6 06 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000206C65BB000, 16 bytes long.
 Data: < AZ&#198;            > 00 41 5A C6 06 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000206C65BADD0, 16 bytes long.
 Data: <&#216;@Z&#198;            > D8 40 5A C6 06 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000206C65B7240, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000206C65BB820, 16 bytes long.
 Data: <&#176;@Z&#198;            > B0 40 5A C6 06 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000206C65A40B0, 320 bytes long.
 Data: < &#184;[&#198;    @r[&#198;    > 20 B8 5B C6 06 02 00 00 40 72 5B C6 06 02 00 00 
{274} normal block at 0x00000206C65BB0F0, 16 bytes long.
 Data: <&#224;&#190;[&#198;            > E0 BE 5B C6 06 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000206C65BB5F0, 16 bytes long.
 Data: <&#184;&#190;[&#198;            > B8 BE 5B C6 06 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000206C65B7120, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000206C65BB5A0, 16 bytes long.
 Data: < &#190;[&#198;            > 90 BE 5B C6 06 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000206C65B7420, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000206C65BB460, 16 bytes long.
 Data: <&#216;&#189;[&#198;            > D8 BD 5B C6 06 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000206C65BB7D0, 16 bytes long.
 Data: <&#176;&#189;[&#198;            > B0 BD 5B C6 06 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000206C65BB690, 16 bytes long.
 Data: < &#189;[&#198;            > 88 BD 5B C6 06 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000206C65BB0A0, 16 bytes long.
 Data: <`&#189;[&#198;            > 60 BD 5B C6 06 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000206C65BB780, 16 bytes long.
 Data: <8&#189;[&#198;            > 38 BD 5B C6 06 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000206C65BBA50, 16 bytes long.
 Data: < &#189;[&#198;            > 10 BD 5B C6 06 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000206C65BBAF0, 16 bytes long.
 Data: <0l[&#198;            > 30 6C 5B C6 06 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000206C65B6C30, 40 bytes long.
 Data: <&#240;&#186;[&#198;    &#192;&#220;$&#200;    > F0 BA 5B C6 06 02 00 00 C0 DC 24 C8 06 02 00 00 
{260} normal block at 0x00000206C65BB230, 16 bytes long.
 Data: <&#240;&#188;[&#198;            > F0 BC 5B C6 06 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000206C65BAF10, 16 bytes long.
 Data: <&#200;&#188;[&#198;            > C8 BC 5B C6 06 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000206C65B7000, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000206C65BBA00, 16 bytes long.
 Data: <&#160;&#188;[&#198;            > A0 BC 5B C6 06 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000206C65BBCA0, 992 bytes long.
 Data: < &#186;[&#198;     p[&#198;    > 00 BA 5B C6 06 02 00 00 00 70 5B C6 06 02 00 00 
{92} normal block at 0x00000206C65B70C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000206C65AF9D0, 16 bytes long.
 Data: <&#176;h[&#198;            > B0 68 5B C6 06 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000206C65B68B0, 40 bytes long.
 Data: <&#208;&#249;Z&#198;    &#192;p[&#198;    > D0 F9 5A C6 06 02 00 00 C0 70 5B C6 06 02 00 00 
{69} normal block at 0x00000206C65AF930, 16 bytes long.
 Data: < &#234; &#193;&#247;           > 80 EA 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000206C65AF890, 16 bytes long.
 Data: <@&#233; &#193;&#247;           > 40 E9 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000206C65AF750, 16 bytes long.
 Data: <&#248;W &#193;&#247;           > F8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000206C65AF700, 16 bytes long.
 Data: <&#216;W &#193;&#247;           > D8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000206C65AF8E0, 16 bytes long.
 Data: <P  &#193;&#247;           > 50 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000206C65AF610, 16 bytes long.
 Data: <0  &#193;&#247;           > 30 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000206C65AF5C0, 16 bytes long.
 Data: <&#224;  &#193;&#247;           > E0 02 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000206C65AFE80, 16 bytes long.
 Data: <   &#193;&#247;           > 10 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000206C65AF570, 16 bytes long.
 Data: <p  &#193;&#247;           > 70 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000206C65AFCF0, 16 bytes long.
 Data: < &#192; &#193;&#247;           > 18 C0 12 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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