Task 38637658

Name BACE_A28_A31_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND0858_0
Workunit 31585611
Created 29 Apr 2026, 18:59:53 UTC
Sent 29 Apr 2026, 18:59:56 UTC
Report deadline 4 May 2026, 18:59:56 UTC
Received 30 Apr 2026, 4:18:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613742
Run time 3 hours 25 min 51 sec
CPU time 3 hours 25 min 51 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 632.98 MB
Peak swap size 5.36 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:51:13 (1944): wrapper (7.9.26016): starting
03:51:13 (1944): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A31_0.pdb
QB_A28_A31_0.xml
QB_A28_A31.inpcrd
QB_A28_A31_input.yaml
QB_A28_A31.pdb
QB_A28_A31.prmtop
QB_A28_A31_sys.xml
run.bat
run.sh
03:51:14 (1944): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:51:14 (1944): 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
07:18:01 (1944): C:/Windows/system32/cmd.exe exited; CPU time 12351.765625
07:18:01 (1944): 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: 163534509 bytes.
Dumping objects ->
{3835233} normal block at 0x000001877AB91330, 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 0x000001877AB91480, 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 0x000001877AB91410, 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 0x000001877AB90D80, 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 0x000001877AB91100, 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 0x000001877AD4D8C0, 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 0x00000187792755A0, 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 0x000001877922BC30, 8 bytes long.
 Data: <  &#186;z&#135;   > 00 00 BA 7A 87 01 00 00 
{3834542} normal block at 0x0000018779276850, 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 0x000001877922BB90, 8 bytes long.
 Data: <@L!y&#135;   > 40 4C 21 79 87 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000018779214520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018779216350, 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 0x000001877922BA50, 16 bytes long.
 Data: <&#200;&#191;"y&#135;           > C8 BF 22 79 87 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001877922B6E0, 16 bytes long.
 Data: <&#160;&#191;"y&#135;           > A0 BF 22 79 87 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018779227A80, 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 0x000001877922AD30, 16 bytes long.
 Data: <x&#191;"y&#135;           > 78 BF 22 79 87 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001877922B690, 16 bytes long.
 Data: <P&#191;"y&#135;           > 50 BF 22 79 87 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001877922B960, 16 bytes long.
 Data: <(&#191;"y&#135;           > 28 BF 22 79 87 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001877922B500, 16 bytes long.
 Data: < &#191;"y&#135;           > 00 BF 22 79 87 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018779226A70, 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 0x000001877922B4B0, 16 bytes long.
 Data: <&#200;A!y&#135;           > C8 41 21 79 87 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018779227300, 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 0x000001877922B460, 16 bytes long.
 Data: <&#160;A!y&#135;           > A0 41 21 79 87 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001877922B640, 16 bytes long.
 Data: <xA!y&#135;           > 78 41 21 79 87 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001877922BA00, 16 bytes long.
 Data: <PA!y&#135;           > 50 41 21 79 87 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001877922B370, 16 bytes long.
 Data: <(A!y&#135;           > 28 41 21 79 87 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001877922B0F0, 16 bytes long.
 Data: < A!y&#135;           > 00 41 21 79 87 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001877922BB40, 16 bytes long.
 Data: <&#216;@!y&#135;           > D8 40 21 79 87 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018779227240, 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 0x000001877922ACE0, 16 bytes long.
 Data: <&#176;@!y&#135;           > B0 40 21 79 87 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000187792140B0, 320 bytes long.
 Data: <&#224;&#172;"y&#135;   @r"y&#135;   > E0 AC 22 79 87 01 00 00 40 72 22 79 87 01 00 00 
{274} normal block at 0x000001877922B050, 16 bytes long.
 Data: <&#224;&#190;"y&#135;           > E0 BE 22 79 87 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001877922AF10, 16 bytes long.
 Data: <&#184;&#190;"y&#135;           > B8 BE 22 79 87 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018779227120, 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 0x000001877922B320, 16 bytes long.
 Data: < &#190;"y&#135;           > 90 BE 22 79 87 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000187792272A0, 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 0x000001877922B5F0, 16 bytes long.
 Data: <&#216;&#189;"y&#135;           > D8 BD 22 79 87 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001877922AF60, 16 bytes long.
 Data: <&#176;&#189;"y&#135;           > B0 BD 22 79 87 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001877922B5A0, 16 bytes long.
 Data: < &#189;"y&#135;           > 88 BD 22 79 87 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001877922AE20, 16 bytes long.
 Data: <`&#189;"y&#135;           > 60 BD 22 79 87 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001877922B2D0, 16 bytes long.
 Data: <8&#189;"y&#135;           > 38 BD 22 79 87 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001877922B230, 16 bytes long.
 Data: < &#189;"y&#135;           > 10 BD 22 79 87 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001877922B3C0, 16 bytes long.
 Data: < f"y&#135;           > 10 66 22 79 87 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018779226610, 40 bytes long.
 Data: <&#192;&#179;"y&#135;   &#192;&#216;&#212;z&#135;   > C0 B3 22 79 87 01 00 00 C0 D8 D4 7A 87 01 00 00 
{260} normal block at 0x000001877922B410, 16 bytes long.
 Data: <&#240;&#188;"y&#135;           > F0 BC 22 79 87 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001877922B1E0, 16 bytes long.
 Data: <&#200;&#188;"y&#135;           > C8 BC 22 79 87 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000187792276C0, 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 0x000001877922B0A0, 16 bytes long.
 Data: <&#160;&#188;"y&#135;           > A0 BC 22 79 87 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001877922BCA0, 992 bytes long.
 Data: <&#160;&#176;"y&#135;   &#192;v"y&#135;   > A0 B0 22 79 87 01 00 00 C0 76 22 79 87 01 00 00 
{92} normal block at 0x0000018779227180, 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 0x000001877921F6B0, 16 bytes long.
 Data: <&#160;l"y&#135;           > A0 6C 22 79 87 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000018779226CA0, 40 bytes long.
 Data: <&#176;&#246;!y&#135;    q"y&#135;   > B0 F6 21 79 87 01 00 00 80 71 22 79 87 01 00 00 
{69} normal block at 0x000001877921F2A0, 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 0x000001877921FCA0, 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 0x000001877921F7A0, 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 0x000001877921F250, 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 0x000001877921F340, 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 0x000001877921F160, 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 0x000001877921F750, 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 0x000001877921F5C0, 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 0x000001877921F200, 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 0x000001877921F930, 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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