Task 38634829

Name BACE_A06_A36_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-0-6-RND6346_0
Workunit 31583306
Created 28 Apr 2026, 12:44:10 UTC
Sent 28 Apr 2026, 12:45:16 UTC
Report deadline 3 May 2026, 12:45:16 UTC
Received 28 Apr 2026, 20:04:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 88340
Run time 6 hours 57 min 1 sec
CPU time 6 hours 47 min 10 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 643.08 MB
Peak swap size 6.75 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:07:30 (6416): wrapper (7.9.26016): starting
14:07:30 (6416): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A36_0.pdb
QB_A06_A36_0.xml
QB_A06_A36.inpcrd
QB_A06_A36_input.yaml
QB_A06_A36.pdb
QB_A06_A36.prmtop
QB_A06_A36_sys.xml
run.bat
run.sh
14:07:31 (6416): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:07:31 (6416): 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
21:03:25 (6416): C:/Windows/system32/cmd.exe exited; CPU time 24430.500000
21:03:25 (6416): 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: 315700181 bytes.
Dumping objects ->
{3835307} normal block at 0x000001C6A3850FC0, 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 0x000001C6A1D344A0, 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 0x000001C6A1D343C0, 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 0x000001C6A1D34740, 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 0x000001C6A1D34430, 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 0x000001C6A38C77A0, 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 0x000001C6A38DDEA0, 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 0x000001C6A1D2CED0, 8 bytes long.
 Data: <   &#162;&#198;   > 00 00 1C A2 C6 01 00 00 
{3834571} normal block at 0x000001C6A38DE790, 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 0x000001C6A1D2D3D0, 8 bytes long.
 Data: < &#214;&#209;&#161;&#198;   > 20 D6 D1 A1 C6 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C6A1D21890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C6A1D1F040, 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 0x000001C6A1D35610, 16 bytes long.
 Data: <&#184;b&#211;&#161;&#198;           > B8 62 D3 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C6A1D35430, 16 bytes long.
 Data: < b&#211;&#161;&#198;           > 90 62 D3 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C6A1D303C0, 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 0x000001C6A1D355C0, 16 bytes long.
 Data: <hb&#211;&#161;&#198;           > 68 62 D3 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C6A1D35200, 16 bytes long.
 Data: <@b&#211;&#161;&#198;           > 40 62 D3 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C6A1D35A70, 16 bytes long.
 Data: < b&#211;&#161;&#198;           > 18 62 D3 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C6A1D35570, 16 bytes long.
 Data: <&#240;a&#211;&#161;&#198;           > F0 61 D3 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C6A1D349E0, 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 0x000001C6A1D35700, 16 bytes long.
 Data: <  &#210;&#161;&#198;           > 98 13 D2 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C6A1D311A0, 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 0x000001C6A1D351B0, 16 bytes long.
 Data: <p &#210;&#161;&#198;           > 70 13 D2 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C6A1D35070, 16 bytes long.
 Data: <H &#210;&#161;&#198;           > 48 13 D2 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C6A1D358E0, 16 bytes long.
 Data: <  &#210;&#161;&#198;           > 20 13 D2 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C6A1D35F20, 16 bytes long.
 Data: <&#248; &#210;&#161;&#198;           > F8 12 D2 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C6A1D35160, 16 bytes long.
 Data: <&#208; &#210;&#161;&#198;           > D0 12 D2 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C6A1D35660, 16 bytes long.
 Data: <&#168; &#210;&#161;&#198;           > A8 12 D2 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C6A1D307E0, 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 0x000001C6A1D35520, 16 bytes long.
 Data: <  &#210;&#161;&#198;           > 80 12 D2 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C6A1D21280, 320 bytes long.
 Data: < U&#211;&#161;&#198;   &#224; &#211;&#161;&#198;   > 20 55 D3 A1 C6 01 00 00 E0 07 D3 A1 C6 01 00 00 
{274} normal block at 0x000001C6A1D35340, 16 bytes long.
 Data: <&#208;a&#211;&#161;&#198;           > D0 61 D3 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C6A1D352F0, 16 bytes long.
 Data: <&#168;a&#211;&#161;&#198;           > A8 61 D3 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C6A1D30660, 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 0x000001C6A1D352A0, 16 bytes long.
 Data: < a&#211;&#161;&#198;           > 80 61 D3 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C6A1D30F00, 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 0x000001C6A1D35CF0, 16 bytes long.
 Data: <&#200;`&#211;&#161;&#198;           > C8 60 D3 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C6A1D35E80, 16 bytes long.
 Data: <&#160;`&#211;&#161;&#198;           > A0 60 D3 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C6A1D35BB0, 16 bytes long.
 Data: <x`&#211;&#161;&#198;           > 78 60 D3 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C6A1D35110, 16 bytes long.
 Data: <P`&#211;&#161;&#198;           > 50 60 D3 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C6A1D354D0, 16 bytes long.
 Data: <(`&#211;&#161;&#198;           > 28 60 D3 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C6A1D35480, 16 bytes long.
 Data: < `&#211;&#161;&#198;           > 00 60 D3 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C6A1D350C0, 16 bytes long.
 Data: < H&#211;&#161;&#198;           > 90 48 D3 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C6A1D34890, 40 bytes long.
 Data: <&#192;P&#211;&#161;&#198;   &#160;w&#140;&#163;&#198;   > C0 50 D3 A1 C6 01 00 00 A0 77 8C A3 C6 01 00 00 
{260} normal block at 0x000001C6A1D35250, 16 bytes long.
 Data: <&#224;_&#211;&#161;&#198;           > E0 5F D3 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C6A1D35A20, 16 bytes long.
 Data: <&#184;_&#211;&#161;&#198;           > B8 5F D3 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C6A1D30780, 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 0x000001C6A1D35B10, 16 bytes long.
 Data: < _&#211;&#161;&#198;           > 90 5F D3 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C6A1D35F90, 992 bytes long.
 Data: < [&#211;&#161;&#198;     &#211;&#161;&#198;   > 10 5B D3 A1 C6 01 00 00 80 07 D3 A1 C6 01 00 00 
{92} normal block at 0x000001C6A1D30DE0, 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 0x000001C6A1D2CDE0, 16 bytes long.
 Data: <&#208; &#211;&#161;&#198;           > D0 02 D3 A1 C6 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001C6A1D302D0, 40 bytes long.
 Data: <&#224;&#205;&#210;&#161;&#198;   &#224; &#211;&#161;&#198;   > E0 CD D2 A1 C6 01 00 00 E0 0D D3 A1 C6 01 00 00 
{69} normal block at 0x000001C6A1D2D8D0, 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 0x000001C6A1D2DB50, 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 0x000001C6A1D2D290, 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 0x000001C6A1D2CCA0, 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 0x000001C6A1D2D5B0, 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 0x000001C6A1D2D790, 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 0x000001C6A1D2D1F0, 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 0x000001C6A1D2D6F0, 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 0x000001C6A1D2D0B0, 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 0x000001C6A1D2DAB0, 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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