Task 38639225

Name BACE_A04_A06_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND6134_0
Workunit 31586837
Created 30 Apr 2026, 16:14:27 UTC
Sent 30 Apr 2026, 16:14:38 UTC
Report deadline 5 May 2026, 16:14:38 UTC
Received 1 May 2026, 1:52:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 88340
Run time 7 hours 7 min 42 sec
CPU time 6 hours 58 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 635.96 MB
Peak swap size 6.74 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:45:07 (12560): wrapper (7.9.26016): starting
19:45:07 (12560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A06_0.pdb
QB_A04_A06_0.xml
QB_A04_A06.inpcrd
QB_A04_A06_input.yaml
QB_A04_A06.pdb
QB_A04_A06.prmtop
QB_A04_A06_sys.xml
run.bat
run.sh
19:45:08 (12560): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:45:08 (12560): 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\0\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\0\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
02:51:46 (12560): C:/Windows/system32/cmd.exe exited; CPU time 25110.875000
02:51:46 (12560): 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: 323470415 bytes.
Dumping objects ->
{3835307} normal block at 0x0000025938181650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x00000259365B4740, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x00000259365B4660, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835274} normal block at 0x00000259365B4510, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x00000259365B44A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835232} normal block at 0x00000259381F86A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000002593820E2C0, 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) : {3835218} normal block at 0x00000259365AD240, 8 bytes long.
 Data: <  &#160;6Y   > 00 00 A0 36 59 02 00 00 
{3834571} normal block at 0x000002593820E210, 102 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 0x00000259365AD880, 8 bytes long.
 Data: < &#214;Y6Y   > 20 D6 59 36 59 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000259365A1890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002593659F4C0, 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 0x00000259365B5930, 16 bytes long.
 Data: <&#184;b[6Y           > B8 62 5B 36 59 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000259365B5DE0, 16 bytes long.
 Data: < b[6Y           > 90 62 5B 36 59 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000259365B03C0, 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 0x00000259365B5CA0, 16 bytes long.
 Data: <hb[6Y           > 68 62 5B 36 59 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000259365B58E0, 16 bytes long.
 Data: <@b[6Y           > 40 62 5B 36 59 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000259365B5B60, 16 bytes long.
 Data: < b[6Y           > 18 62 5B 36 59 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000259365B5890, 16 bytes long.
 Data: <&#240;a[6Y           > F0 61 5B 36 59 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000259365B4900, 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 0x00000259365B5C50, 16 bytes long.
 Data: <  Z6Y           > 98 13 5A 36 59 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000259365B1200, 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 0x00000259365B5840, 16 bytes long.
 Data: <p Z6Y           > 70 13 5A 36 59 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000259365B5A70, 16 bytes long.
 Data: <H Z6Y           > 48 13 5A 36 59 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000259365B5250, 16 bytes long.
 Data: <  Z6Y           > 20 13 5A 36 59 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000259365B5200, 16 bytes long.
 Data: <&#248; Z6Y           > F8 12 5A 36 59 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000259365B51B0, 16 bytes long.
 Data: <&#208; Z6Y           > D0 12 5A 36 59 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000259365B5160, 16 bytes long.
 Data: <&#168; Z6Y           > A8 12 5A 36 59 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000259365B0F00, 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 0x00000259365B5430, 16 bytes long.
 Data: <  Z6Y           > 80 12 5A 36 59 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000259365A1280, 320 bytes long.
 Data: <0T[6Y     [6Y   > 30 54 5B 36 59 02 00 00 00 0F 5B 36 59 02 00 00 
{274} normal block at 0x00000259365B5110, 16 bytes long.
 Data: <&#208;a[6Y           > D0 61 5B 36 59 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000259365B50C0, 16 bytes long.
 Data: <&#168;a[6Y           > A8 61 5B 36 59 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000259365B05A0, 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 0x00000259365B57A0, 16 bytes long.
 Data: < a[6Y           > 80 61 5B 36 59 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000259365B0480, 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 0x00000259365B5E30, 16 bytes long.
 Data: <&#200;`[6Y           > C8 60 5B 36 59 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000259365B52A0, 16 bytes long.
 Data: <&#160;`[6Y           > A0 60 5B 36 59 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000259365B4FD0, 16 bytes long.
 Data: <x`[6Y           > 78 60 5B 36 59 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000259365B5F20, 16 bytes long.
 Data: <P`[6Y           > 50 60 5B 36 59 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000259365B56B0, 16 bytes long.
 Data: <(`[6Y           > 28 60 5B 36 59 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000259365B53E0, 16 bytes long.
 Data: < `[6Y           > 00 60 5B 36 59 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000259365B5E80, 16 bytes long.
 Data: < H[6Y           > 20 48 5B 36 59 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000259365B4820, 40 bytes long.
 Data: < ^[6Y   &#160;&#134; 8Y   > 80 5E 5B 36 59 02 00 00 A0 86 1F 38 59 02 00 00 
{260} normal block at 0x00000259365B5ED0, 16 bytes long.
 Data: <&#224;_[6Y           > E0 5F 5B 36 59 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000259365B57F0, 16 bytes long.
 Data: <&#184;_[6Y           > B8 5F 5B 36 59 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000259365B0F60, 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 0x00000259365B5070, 16 bytes long.
 Data: < _[6Y           > 90 5F 5B 36 59 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000259365B5F90, 992 bytes long.
 Data: <pP[6Y   ` [6Y   > 70 50 5B 36 59 02 00 00 60 0F 5B 36 59 02 00 00 
{92} normal block at 0x00000259365B0DE0, 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 0x00000259365AD8D0, 16 bytes long.
 Data: <&#208; [6Y           > D0 02 5B 36 59 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000259365B02D0, 40 bytes long.
 Data: <&#208;&#216;Z6Y   &#224; [6Y   > D0 D8 5A 36 59 02 00 00 E0 0D 5B 36 59 02 00 00 
{69} normal block at 0x00000259365AD830, 16 bytes long.
 Data: < &#234;&#220; &#247;           > 80 EA DC 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000259365AD6F0, 16 bytes long.
 Data: <@&#233;&#220; &#247;           > 40 E9 DC 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000259365AD7E0, 16 bytes long.
 Data: <&#248;W&#217; &#247;           > F8 57 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000259365AD150, 16 bytes long.
 Data: <&#216;W&#217; &#247;           > D8 57 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000259365AD790, 16 bytes long.
 Data: <P &#217; &#247;           > 50 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000259365ACC50, 16 bytes long.
 Data: <0 &#217; &#247;           > 30 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000259365AD6A0, 16 bytes long.
 Data: <&#224; &#217; &#247;           > E0 02 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000259365ACFC0, 16 bytes long.
 Data: <  &#217; &#247;           > 10 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000259365AD4C0, 16 bytes long.
 Data: <p &#217; &#247;           > 70 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000259365AD0B0, 16 bytes long.
 Data: < &#192;&#215; &#247;           > 18 C0 D7 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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