Task 38639248

Name BACE_A06_A11_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND1732_0
Workunit 31586852
Created 30 Apr 2026, 16:34:43 UTC
Sent 30 Apr 2026, 16:34:44 UTC
Report deadline 5 May 2026, 16:34:44 UTC
Received 1 May 2026, 5:05:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 2 hours 55 min 4 sec
CPU time 2 hours 40 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 670.57 MB
Peak swap size 9.89 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:10:29 (25528): wrapper (7.9.26016): starting
22:10:29 (25528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A11_0.pdb
QB_A06_A11_0.xml
QB_A06_A11.inpcrd
QB_A06_A11_input.yaml
QB_A06_A11.pdb
QB_A06_A11.prmtop
QB_A06_A11_sys.xml
run.bat
run.sh
22:10:30 (25528): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:10:30 (25528): 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\40\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\40\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
01:05:00 (25528): C:/Windows/system32/cmd.exe exited; CPU time 9622.703125
01:05:00 (25528): 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: 207273257 bytes.
Dumping objects ->
{3835547} normal block at 0x000001FD8BF4D7A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000001FD8A125760, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x000001FD8A125610, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x000001FD8A1255A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000001FD8A1254C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x000001FD8BF9ACC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x000001FD8BFAF190, 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) : {3835458} normal block at 0x000001FD8A11D8E0, 8 bytes long.
 Data: <  }&#138;&#253;   > 00 00 7D 8A FD 01 00 00 
{3834685} normal block at 0x000001FD8BFAF920, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001FD8A11E510, 8 bytes long.
 Data: < &#176;&#250;&#139;&#253;   > 80 B0 FA 8B FD 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001FD8A111430, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FD8A112220, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001FD8A126510, 16 bytes long.
 Data: <Hs &#138;&#253;           > 48 73 12 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FD8A1263D0, 16 bytes long.
 Data: < s &#138;&#253;           > 20 73 12 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FD8A11FF50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001FD8A126920, 16 bytes long.
 Data: <&#248;r &#138;&#253;           > F8 72 12 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FD8A1268D0, 16 bytes long.
 Data: <&#208;r &#138;&#253;           > D0 72 12 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FD8A126C40, 16 bytes long.
 Data: <&#168;r &#138;&#253;           > A8 72 12 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FD8A126380, 16 bytes long.
 Data: < r &#138;&#253;           > 80 72 12 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FD8A125530, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001FD8A1266F0, 16 bytes long.
 Data: <x  &#138;&#253;           > 78 02 11 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FD8A120670, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001FD8A1265B0, 16 bytes long.
 Data: <P  &#138;&#253;           > 50 02 11 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FD8A126880, 16 bytes long.
 Data: <(  &#138;&#253;           > 28 02 11 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FD8A126C90, 16 bytes long.
 Data: <   &#138;&#253;           > 00 02 11 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FD8A126830, 16 bytes long.
 Data: <&#216;  &#138;&#253;           > D8 01 11 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FD8A126470, 16 bytes long.
 Data: <&#176;  &#138;&#253;           > B0 01 11 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FD8A126330, 16 bytes long.
 Data: <   &#138;&#253;           > 88 01 11 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FD8A11FE90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001FD8A1260B0, 16 bytes long.
 Data: <`  &#138;&#253;           > 60 01 11 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FD8A110160, 320 bytes long.
 Data: <&#176;` &#138;&#253;    &#254; &#138;&#253;   > B0 60 12 8A FD 01 00 00 90 FE 11 8A FD 01 00 00 
{277} normal block at 0x000001FD8A126150, 16 bytes long.
 Data: <`r &#138;&#253;           > 60 72 12 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FD8A1262E0, 16 bytes long.
 Data: <8r &#138;&#253;           > 38 72 12 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FD8A120430, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001FD8A126060, 16 bytes long.
 Data: < r &#138;&#253;           > 10 72 12 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FD8A120790, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001FD8A1267E0, 16 bytes long.
 Data: <Xq &#138;&#253;           > 58 71 12 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FD8A126290, 16 bytes long.
 Data: <0q &#138;&#253;           > 30 71 12 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FD8A126F60, 16 bytes long.
 Data: < q &#138;&#253;           > 08 71 12 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FD8A126DD0, 16 bytes long.
 Data: <&#224;p &#138;&#253;           > E0 70 12 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FD8A1269C0, 16 bytes long.
 Data: <&#184;p &#138;&#253;           > B8 70 12 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FD8A126A60, 16 bytes long.
 Data: < p &#138;&#253;           > 90 70 12 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FD8A126790, 16 bytes long.
 Data: <&#208;W &#138;&#253;           > D0 57 12 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FD8A1257D0, 40 bytes long.
 Data: < g &#138;&#253;   &#192;&#172;&#249;&#139;&#253;   > 90 67 12 8A FD 01 00 00 C0 AC F9 8B FD 01 00 00 
{263} normal block at 0x000001FD8A126240, 16 bytes long.
 Data: <pp &#138;&#253;           > 70 70 12 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FD8A126FB0, 16 bytes long.
 Data: <Hp &#138;&#253;           > 48 70 12 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FD8A120610, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001FD8A126D80, 16 bytes long.
 Data: < p &#138;&#253;           > 20 70 12 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FD8A127020, 992 bytes long.
 Data: < m &#138;&#253;      &#138;&#253;   > 80 6D 12 8A FD 01 00 00 10 06 12 8A FD 01 00 00 
{95} normal block at 0x000001FD8A120910, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001FD8A11DBB0, 16 bytes long.
 Data: <&#176;X &#138;&#253;           > B0 58 12 8A FD 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001FD8A1258B0, 40 bytes long.
 Data: <&#176;&#219; &#138;&#253;    	 &#138;&#253;   > B0 DB 11 8A FD 01 00 00 10 09 12 8A FD 01 00 00 
{72} normal block at 0x000001FD8A11DD90, 16 bytes long.
 Data: < &#234;9V&#246;           > 80 EA 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FD8A11E4C0, 16 bytes long.
 Data: <@&#233;9V&#246;           > 40 E9 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FD8A11E7E0, 16 bytes long.
 Data: <&#248;W6V&#246;           > F8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FD8A11E790, 16 bytes long.
 Data: <&#216;W6V&#246;           > D8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FD8A11D890, 16 bytes long.
 Data: <P 6V&#246;           > 50 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FD8A11DF70, 16 bytes long.
 Data: <0 6V&#246;           > 30 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FD8A11E290, 16 bytes long.
 Data: <&#224; 6V&#246;           > E0 02 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FD8A11E600, 16 bytes long.
 Data: <  6V&#246;           > 10 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FD8A11E5B0, 16 bytes long.
 Data: <p 6V&#246;           > 70 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FD8A11E240, 16 bytes long.
 Data: < &#192;4V&#246;           > 18 C0 34 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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