Task 38643857

Name BACE_A05_A25_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND3208_0
Workunit 31589875
Created 7 May 2026, 21:26:25 UTC
Sent 7 May 2026, 21:26:28 UTC
Report deadline 12 May 2026, 21:26:28 UTC
Received 8 May 2026, 0:29:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640732
Run time 3 hours 0 min 27 sec
CPU time 1 hours 55 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 109,332.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.16 MB
Peak swap size 13.22 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:27:26 (14688): wrapper (7.9.26016): starting
22:27:26 (14688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A25_0.pdb
QB_A05_A25_0.xml
QB_A05_A25.inpcrd
QB_A05_A25_input.yaml
QB_A05_A25.pdb
QB_A05_A25.prmtop
QB_A05_A25_sys.xml
run.bat
run.sh
22:27:27 (14688): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:27:27 (14688): 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\32\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\32\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
01:27:15 (14688): C:/Windows/system32/cmd.exe exited; CPU time 6923.750000
01:27:15 (14688): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 196315109 bytes.
Dumping objects ->
{3835192} normal block at 0x000002A0EE9BC650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000002A0EE9BCFF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x000002A0EE9BC5E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835159} normal block at 0x000002A0ECD34D20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835148} normal block at 0x000002A0ECD34CB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835117} normal block at 0x000002A0EEA03B40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835104} normal block at 0x000002A0ECD2D880, 8 bytes long.
 Data: <   &#237;&#160;   > 00 00 1C ED A0 02 00 00 
{3833961} normal block at 0x000002A0ECD2D920, 8 bytes long.
 Data: <&#192;&#217;&#209;&#236;&#160;   > C0 D9 D1 EC A0 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002A0ECD20B80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A0ECD22340, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002A0ECD362F0, 16 bytes long.
 Data: <&#216;f&#211;&#236;&#160;           > D8 66 D3 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A0ECD36070, 16 bytes long.
 Data: <&#176;f&#211;&#236;&#160;           > B0 66 D3 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A0ECD30B60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002A0ECD357B0, 16 bytes long.
 Data: < f&#211;&#236;&#160;           > 88 66 D3 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A0ECD35E40, 16 bytes long.
 Data: <`f&#211;&#236;&#160;           > 60 66 D3 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A0ECD35760, 16 bytes long.
 Data: <8f&#211;&#236;&#160;           > 38 66 D3 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A0ECD35F30, 16 bytes long.
 Data: < f&#211;&#236;&#160;           > 10 66 D3 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A0ECD34930, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002A0ECD35CB0, 16 bytes long.
 Data: <H&#252;&#209;&#236;&#160;           > 48 FC D1 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A0ECD31340, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002A0ECD35580, 16 bytes long.
 Data: < &#252;&#209;&#236;&#160;           > 20 FC D1 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A0ECD36020, 16 bytes long.
 Data: <&#248;&#251;&#209;&#236;&#160;           > F8 FB D1 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A0ECD35EE0, 16 bytes long.
 Data: <&#208;&#251;&#209;&#236;&#160;           > D0 FB D1 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A0ECD35C60, 16 bytes long.
 Data: <&#168;&#251;&#209;&#236;&#160;           > A8 FB D1 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A0ECD36250, 16 bytes long.
 Data: < &#251;&#209;&#236;&#160;           > 80 FB D1 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A0ECD35BC0, 16 bytes long.
 Data: <X&#251;&#209;&#236;&#160;           > 58 FB D1 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A0ECD31160, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002A0ECD35DA0, 16 bytes long.
 Data: <0&#251;&#209;&#236;&#160;           > 30 FB D1 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A0ECD1FB30, 320 bytes long.
 Data: <&#160;]&#211;&#236;&#160;   ` &#211;&#236;&#160;   > A0 5D D3 EC A0 02 00 00 60 11 D3 EC A0 02 00 00 
{276} normal block at 0x000002A0ECD353F0, 16 bytes long.
 Data: <&#240;e&#211;&#236;&#160;           > F0 65 D3 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A0ECD36160, 16 bytes long.
 Data: <&#200;e&#211;&#236;&#160;           > C8 65 D3 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A0ECD30EC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002A0ECD35B70, 16 bytes long.
 Data: <&#160;e&#211;&#236;&#160;           > A0 65 D3 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A0ECD310A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002A0ECD35FD0, 16 bytes long.
 Data: <&#232;d&#211;&#236;&#160;           > E8 64 D3 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A0ECD355D0, 16 bytes long.
 Data: <&#192;d&#211;&#236;&#160;           > C0 64 D3 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A0ECD358F0, 16 bytes long.
 Data: < d&#211;&#236;&#160;           > 98 64 D3 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A0ECD35D00, 16 bytes long.
 Data: <pd&#211;&#236;&#160;           > 70 64 D3 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A0ECD35A80, 16 bytes long.
 Data: <Hd&#211;&#236;&#160;           > 48 64 D3 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A0ECD35E90, 16 bytes long.
 Data: < d&#211;&#236;&#160;           > 20 64 D3 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A0ECD35F80, 16 bytes long.
 Data: <&#224;N&#211;&#236;&#160;           > E0 4E D3 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A0ECD34EE0, 40 bytes long.
 Data: < _&#211;&#236;&#160;   @;&#160;&#238;&#160;   > 80 5F D3 EC A0 02 00 00 40 3B A0 EE A0 02 00 00 
{262} normal block at 0x000002A0ECD35B20, 16 bytes long.
 Data: < d&#211;&#236;&#160;           > 00 64 D3 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A0ECD36110, 16 bytes long.
 Data: <&#216;c&#211;&#236;&#160;           > D8 63 D3 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A0ECD30FE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002A0ECD35C10, 16 bytes long.
 Data: <&#176;c&#211;&#236;&#160;           > B0 63 D3 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A0ECD363B0, 992 bytes long.
 Data: < \&#211;&#236;&#160;   &#224; &#211;&#236;&#160;   > 10 5C D3 EC A0 02 00 00 E0 0F D3 EC A0 02 00 00 
{94} normal block at 0x000002A0ECD308C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002A0ECD2DF10, 16 bytes long.
 Data: < J&#211;&#236;&#160;           > 10 4A D3 EC A0 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002A0ECD34A10, 40 bytes long.
 Data: < &#223;&#210;&#236;&#160;   &#192; &#211;&#236;&#160;   > 10 DF D2 EC A0 02 00 00 C0 08 D3 EC A0 02 00 00 
{71} normal block at 0x000002A0ECD2DD30, 16 bytes long.
 Data: < &#234;&#241;&#133;&#246;           > 80 EA F1 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A0ECD2D330, 16 bytes long.
 Data: <@&#233;&#241;&#133;&#246;           > 40 E9 F1 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A0ECD2DCE0, 16 bytes long.
 Data: <&#248;W&#238;&#133;&#246;           > F8 57 EE 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A0ECD2D470, 16 bytes long.
 Data: <&#216;W&#238;&#133;&#246;           > D8 57 EE 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A0ECD2D830, 16 bytes long.
 Data: <P &#238;&#133;&#246;           > 50 04 EE 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A0ECD2DEC0, 16 bytes long.
 Data: <0 &#238;&#133;&#246;           > 30 04 EE 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A0ECD2D1F0, 16 bytes long.
 Data: <&#224; &#238;&#133;&#246;           > E0 02 EE 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A0ECD2DC40, 16 bytes long.
 Data: <  &#238;&#133;&#246;           > 10 04 EE 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A0ECD2D2E0, 16 bytes long.
 Data: <p &#238;&#133;&#246;           > 70 04 EE 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A0ECD2D420, 16 bytes long.
 Data: < &#192;&#236;&#133;&#246;           > 18 C0 EC 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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