Task 38639608

Name BACE_A16_A31_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND6271_0
Workunit 31587135
Created 30 Apr 2026, 22:08:26 UTC
Sent 30 Apr 2026, 22:08:28 UTC
Report deadline 5 May 2026, 22:08:28 UTC
Received 1 May 2026, 9:36:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 2 hours 28 min 8 sec
CPU time 2 hours 2 min 37 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 678.91 MB
Peak swap size 9.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:08:09 (44956): wrapper (7.9.26016): starting
03:08:09 (44956): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
03:08:10 (44956): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:08:10 (44956): 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
05:35:44 (44956): C:/Windows/system32/cmd.exe exited; CPU time 7357.187500
05:35:44 (44956): 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: 176184093 bytes.
Dumping objects ->
{3835547} normal block at 0x000001F0871A72F0, 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 0x000001F0871A7130, 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 0x000001F0871A70C0, 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 0x000001F0871A6FE0, 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 0x000001F0871A6F00, 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 0x000001F088E89930, 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 0x000001F088EA1550, 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 0x000001F08719F490, 8 bytes long.
 Data: <   &#135;&#240;   > 00 00 15 87 F0 01 00 00 
{3834685} normal block at 0x000001F088EA13F0, 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 0x000001F08719F8F0, 8 bytes long.
 Data: <@&#217;'&#135;&#240;   > 40 D9 27 87 F0 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F087191CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F087192F80, 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 0x000001F0871A8570, 16 bytes long.
 Data: <&#248;&#137; &#135;&#240;           > F8 89 1A 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F0871A7DF0, 16 bytes long.
 Data: <&#208;&#137; &#135;&#240;           > D0 89 1A 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F0871A1F60, 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 0x000001F0871A8340, 16 bytes long.
 Data: <&#168;&#137; &#135;&#240;           > A8 89 1A 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F0871A82A0, 16 bytes long.
 Data: < &#137; &#135;&#240;           > 80 89 1A 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F0871A8520, 16 bytes long.
 Data: <X&#137; &#135;&#240;           > 58 89 1A 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F0871A8020, 16 bytes long.
 Data: <0&#137; &#135;&#240;           > 30 89 1A 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F0871A73D0, 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 0x000001F0871A7FD0, 16 bytes long.
 Data: <&#184;&#189; &#135;&#240;           > B8 BD 18 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F0871A2260, 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 0x000001F0871A82F0, 16 bytes long.
 Data: < &#189; &#135;&#240;           > 90 BD 18 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F0871A7F30, 16 bytes long.
 Data: <h&#189; &#135;&#240;           > 68 BD 18 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F0871A7B20, 16 bytes long.
 Data: <@&#189; &#135;&#240;           > 40 BD 18 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F0871A7DA0, 16 bytes long.
 Data: < &#189; &#135;&#240;           > 18 BD 18 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F0871A7EE0, 16 bytes long.
 Data: <&#240;&#188; &#135;&#240;           > F0 BC 18 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F0871A7940, 16 bytes long.
 Data: <&#200;&#188; &#135;&#240;           > C8 BC 18 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F0871A1CC0, 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 0x000001F0871A80C0, 16 bytes long.
 Data: <&#160;&#188; &#135;&#240;           > A0 BC 18 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F08718BCA0, 320 bytes long.
 Data: <&#192;  &#135;&#240;   &#192;  &#135;&#240;   > C0 80 1A 87 F0 01 00 00 C0 1C 1A 87 F0 01 00 00 
{277} normal block at 0x000001F0871A7CB0, 16 bytes long.
 Data: < &#137; &#135;&#240;           > 10 89 1A 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F0871A8110, 16 bytes long.
 Data: <&#232;  &#135;&#240;           > E8 88 1A 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F0871A2080, 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 0x000001F0871A7C60, 16 bytes long.
 Data: <&#192;  &#135;&#240;           > C0 88 1A 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F0871A2320, 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 0x000001F0871A7850, 16 bytes long.
 Data: <   &#135;&#240;           > 08 88 1A 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F0871A7E40, 16 bytes long.
 Data: <&#224;&#135; &#135;&#240;           > E0 87 1A 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F0871A8070, 16 bytes long.
 Data: <&#184;&#135; &#135;&#240;           > B8 87 1A 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F0871A84D0, 16 bytes long.
 Data: < &#135; &#135;&#240;           > 90 87 1A 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F0871A8480, 16 bytes long.
 Data: <h&#135; &#135;&#240;           > 68 87 1A 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F0871A7D50, 16 bytes long.
 Data: <@&#135; &#135;&#240;           > 40 87 1A 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F0871A8250, 16 bytes long.
 Data: <po &#135;&#240;           > 70 6F 1A 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F0871A6F70, 40 bytes long.
 Data: <P&#130; &#135;&#240;   0 &#232; &#240;   > 50 82 1A 87 F0 01 00 00 30 99 E8 88 F0 01 00 00 
{263} normal block at 0x000001F0871A78F0, 16 bytes long.
 Data: < &#135; &#135;&#240;           > 20 87 1A 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F0871A7E90, 16 bytes long.
 Data: <&#248;&#134; &#135;&#240;           > F8 86 1A 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F0871A17E0, 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 0x000001F0871A85C0, 16 bytes long.
 Data: <&#208;&#134; &#135;&#240;           > D0 86 1A 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F0871A86D0, 992 bytes long.
 Data: <&#192;&#133; &#135;&#240;   &#224;  &#135;&#240;   > C0 85 1A 87 F0 01 00 00 E0 17 1A 87 F0 01 00 00 
{95} normal block at 0x000001F0871A21A0, 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 0x000001F08719FE40, 16 bytes long.
 Data: <p  &#135;&#240;           > 70 15 19 87 F0 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001F087191570, 40 bytes long.
 Data: <@&#254; &#135;&#240;   &#160;! &#135;&#240;   > 40 FE 19 87 F0 01 00 00 A0 21 1A 87 F0 01 00 00 
{72} normal block at 0x000001F08719FA30, 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 0x000001F08719FAD0, 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 0x000001F08719FF80, 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 0x000001F08719FCB0, 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 0x000001F08719F3A0, 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 0x000001F08719F6C0, 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 0x000001F08719FD50, 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 0x000001F08719F620, 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 0x000001F08719F5D0, 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 0x000001F08719FBC0, 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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