Task 38641606

Name BACE_A21_A20_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND9742_0
Workunit 31588747
Created 2 May 2026, 23:33:29 UTC
Sent 2 May 2026, 23:33:34 UTC
Report deadline 7 May 2026, 23:33:34 UTC
Received 3 May 2026, 3:22:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613742
Run time 3 hours 47 min 23 sec
CPU time 3 hours 46 min 3 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 660.98 MB
Peak swap size 5.40 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:34:37 (12676): wrapper (7.9.26016): starting
02:34:37 (12676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A20_0.pdb
QB_A21_A20_0.xml
QB_A21_A20.inpcrd
QB_A21_A20_input.yaml
QB_A21_A20.pdb
QB_A21_A20.prmtop
QB_A21_A20_sys.xml
run.bat
run.sh
02:34:38 (12676): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:34:38 (12676): 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
06:21:16 (12676): C:/Windows/system32/cmd.exe exited; CPU time 13563.437500
06:21:16 (12676): 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: 179352303 bytes.
Dumping objects ->
{3835233} normal block at 0x00000246FCBE1640, 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 0x00000246FCBE1100, 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 0x00000246FCBE0BC0, 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 0x00000246FCBE0ED0, 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 0x00000246FCBE0DF0, 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 0x00000246FCCDB540, 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 0x00000246FB115670, 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 0x00000246FB0CB690, 8 bytes long.
 Data: <   &#251;F   > 00 00 04 FB 46 02 00 00 
{3834542} normal block at 0x00000246FB1158E0, 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 0x00000246FB0CB0F0, 8 bytes long.
 Data: <@L &#251;F   > 40 4C 0B FB 46 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000246FB0B4520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000246FB0B6350, 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 0x00000246FB0CAD80, 16 bytes long.
 Data: <&#200;&#191; &#251;F           > C8 BF 0C FB 46 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000246FB0CAD30, 16 bytes long.
 Data: <&#160;&#191; &#251;F           > A0 BF 0C FB 46 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000246FB0C75A0, 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 0x00000246FB0CB550, 16 bytes long.
 Data: <x&#191; &#251;F           > 78 BF 0C FB 46 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000246FB0CB500, 16 bytes long.
 Data: <P&#191; &#251;F           > 50 BF 0C FB 46 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000246FB0CB4B0, 16 bytes long.
 Data: <(&#191; &#251;F           > 28 BF 0C FB 46 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000246FB0CB6E0, 16 bytes long.
 Data: < &#191; &#251;F           > 00 BF 0C FB 46 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000246FB0C6A70, 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 0x00000246FB0CACE0, 16 bytes long.
 Data: <&#200;A &#251;F           > C8 41 0B FB 46 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000246FB0C7540, 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 0x00000246FB0CBB90, 16 bytes long.
 Data: <&#160;A &#251;F           > A0 41 0B FB 46 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000246FB0CB8C0, 16 bytes long.
 Data: <xA &#251;F           > 78 41 0B FB 46 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000246FB0CAEC0, 16 bytes long.
 Data: <PA &#251;F           > 50 41 0B FB 46 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000246FB0CBB40, 16 bytes long.
 Data: <(A &#251;F           > 28 41 0B FB 46 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000246FB0CB370, 16 bytes long.
 Data: < A &#251;F           > 00 41 0B FB 46 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000246FB0CB230, 16 bytes long.
 Data: <&#216;@ &#251;F           > D8 40 0B FB 46 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000246FB0C6EE0, 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 0x00000246FB0CAE70, 16 bytes long.
 Data: <&#176;@ &#251;F           > B0 40 0B FB 46 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000246FB0B40B0, 320 bytes long.
 Data: <p&#174; &#251;F   &#224;n &#251;F   > 70 AE 0C FB 46 02 00 00 E0 6E 0C FB 46 02 00 00 
{274} normal block at 0x00000246FB0CB640, 16 bytes long.
 Data: <&#224;&#190; &#251;F           > E0 BE 0C FB 46 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000246FB0CBC30, 16 bytes long.
 Data: <&#184;&#190; &#251;F           > B8 BE 0C FB 46 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000246FB0C7AE0, 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 0x00000246FB0CB780, 16 bytes long.
 Data: < &#190; &#251;F           > 90 BE 0C FB 46 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000246FB0C71E0, 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 0x00000246FB0CBAF0, 16 bytes long.
 Data: <&#216;&#189; &#251;F           > D8 BD 0C FB 46 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000246FB0CB5F0, 16 bytes long.
 Data: <&#176;&#189; &#251;F           > B0 BD 0C FB 46 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000246FB0CB000, 16 bytes long.
 Data: < &#189; &#251;F           > 88 BD 0C FB 46 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000246FB0CAFB0, 16 bytes long.
 Data: <`&#189; &#251;F           > 60 BD 0C FB 46 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000246FB0CB2D0, 16 bytes long.
 Data: <8&#189; &#251;F           > 38 BD 0C FB 46 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000246FB0CB3C0, 16 bytes long.
 Data: < &#189; &#251;F           > 10 BD 0C FB 46 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000246FB0CAE20, 16 bytes long.
 Data: <&#176;h &#251;F           > B0 68 0C FB 46 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000246FB0C68B0, 40 bytes long.
 Data: < &#174; &#251;F   @&#181;&#205;&#252;F   > 20 AE 0C FB 46 02 00 00 40 B5 CD FC 46 02 00 00 
{260} normal block at 0x00000246FB0CB280, 16 bytes long.
 Data: <&#240;&#188; &#251;F           > F0 BC 0C FB 46 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000246FB0CB870, 16 bytes long.
 Data: <&#200;&#188; &#251;F           > C8 BC 0C FB 46 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000246FB0C79C0, 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 0x00000246FB0CBAA0, 16 bytes long.
 Data: <&#160;&#188; &#251;F           > A0 BC 0C FB 46 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000246FB0CBCA0, 992 bytes long.
 Data: <&#160;&#186; &#251;F   &#192;y &#251;F   > A0 BA 0C FB 46 02 00 00 C0 79 0C FB 46 02 00 00 
{92} normal block at 0x00000246FB0C76C0, 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 0x00000246FB0BF520, 16 bytes long.
 Data: <&#240;f &#251;F           > F0 66 0C FB 46 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000246FB0C66F0, 40 bytes long.
 Data: < &#245; &#251;F   &#192;v &#251;F   > 20 F5 0B FB 46 02 00 00 C0 76 0C FB 46 02 00 00 
{69} normal block at 0x00000246FB0BFA20, 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 0x00000246FB0BF2A0, 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 0x00000246FB0BFE80, 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 0x00000246FB0BF200, 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 0x00000246FB0BF430, 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 0x00000246FB0BFD90, 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 0x00000246FB0BF660, 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 0x00000246FB0BF250, 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 0x00000246FB0BFC00, 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 0x00000246FB0BF3E0, 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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