Task 38639397

Name BACE_A32_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND9157_0
Workunit 31586966
Created 30 Apr 2026, 18:37:01 UTC
Sent 30 Apr 2026, 18:37:04 UTC
Report deadline 5 May 2026, 18:37:04 UTC
Received 1 May 2026, 5:00:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 3 hours 24 min 33 sec
CPU time 3 hours 24 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,986.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.75 MB
Peak swap size 9.82 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:40:05 (5868): wrapper (7.9.26016): starting
03:40:05 (5868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A13_0.pdb
QB_A32_A13_0.xml
QB_A32_A13.inpcrd
QB_A32_A13_input.yaml
QB_A32_A13.pdb
QB_A32_A13.prmtop
QB_A32_A13_sys.xml
run.bat
run.sh
03:40:06 (5868): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:40:06 (5868): 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\1\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\1\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
07:00:25 (5868): C:/Windows/system32/cmd.exe exited; CPU time 12273.046875
07:00:25 (5868): 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: 181803075 bytes.
Dumping objects ->
{3835531} normal block at 0x00000271D7905F50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x00000271D79067A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x00000271D7905EE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835498} normal block at 0x00000271D7906960, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x00000271D5AB61F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835456} normal block at 0x00000271D7878710, 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) : {3835443} normal block at 0x00000271D5AADEB0, 8 bytes long.
 Data: <   &#214;q   > 00 00 0D D6 71 02 00 00 
{3833967} normal block at 0x00000271D5AAEDB0, 8 bytes long.
 Data: <@P &#215;q   > 40 50 90 D7 71 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000271D5AA1890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000271D5AA2B50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000271D5AB6D60, 16 bytes long.
 Data: <8w&#171;&#213;q           > 38 77 AB D5 71 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000271D5AB6D10, 16 bytes long.
 Data: < w&#171;&#213;q           > 10 77 AB D5 71 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000271D5AB2560, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000271D5AB6DB0, 16 bytes long.
 Data: <&#232;v&#171;&#213;q           > E8 76 AB D5 71 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000271D5AB6450, 16 bytes long.
 Data: <&#192;v&#171;&#213;q           > C0 76 AB D5 71 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000271D5AB6E00, 16 bytes long.
 Data: < v&#171;&#213;q           > 98 76 AB D5 71 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000271D5AB73A0, 16 bytes long.
 Data: <pv&#171;&#213;q           > 70 76 AB D5 71 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000271D5AB62D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000271D5AB72B0, 16 bytes long.
 Data: <X &#170;&#213;q           > 58 02 AA D5 71 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000271D5AB2320, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000271D5AB6B30, 16 bytes long.
 Data: <0 &#170;&#213;q           > 30 02 AA D5 71 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000271D5AB6EF0, 16 bytes long.
 Data: <  &#170;&#213;q           > 08 02 AA D5 71 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000271D5AB6F90, 16 bytes long.
 Data: <&#224; &#170;&#213;q           > E0 01 AA D5 71 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000271D5AB7300, 16 bytes long.
 Data: <&#184; &#170;&#213;q           > B8 01 AA D5 71 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000271D5AB7350, 16 bytes long.
 Data: <  &#170;&#213;q           > 90 01 AA D5 71 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000271D5AB6950, 16 bytes long.
 Data: <h &#170;&#213;q           > 68 01 AA D5 71 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000271D5AB2500, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000271D5AB68B0, 16 bytes long.
 Data: <@ &#170;&#213;q           > 40 01 AA D5 71 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000271D5AA0140, 320 bytes long.
 Data: <&#176;h&#171;&#213;q    %&#171;&#213;q   > B0 68 AB D5 71 02 00 00 00 25 AB D5 71 02 00 00 
{279} normal block at 0x00000271D5AB7260, 16 bytes long.
 Data: <Pv&#171;&#213;q           > 50 76 AB D5 71 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000271D5AB6E50, 16 bytes long.
 Data: <(v&#171;&#213;q           > 28 76 AB D5 71 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000271D5AB1C00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000271D5AB7170, 16 bytes long.
 Data: < v&#171;&#213;q           > 00 76 AB D5 71 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000271D5AB2020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000271D5AB6A40, 16 bytes long.
 Data: <Hu&#171;&#213;q           > 48 75 AB D5 71 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000271D5AB6680, 16 bytes long.
 Data: < u&#171;&#213;q           > 20 75 AB D5 71 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000271D5AB7080, 16 bytes long.
 Data: <&#248;t&#171;&#213;q           > F8 74 AB D5 71 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000271D5AB6900, 16 bytes long.
 Data: <&#208;t&#171;&#213;q           > D0 74 AB D5 71 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000271D5AB6860, 16 bytes long.
 Data: <&#168;t&#171;&#213;q           > A8 74 AB D5 71 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000271D5AB6C20, 16 bytes long.
 Data: < t&#171;&#213;q           > 80 74 AB D5 71 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000271D5AB69A0, 16 bytes long.
 Data: <P_&#171;&#213;q           > 50 5F AB D5 71 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000271D5AB5F50, 40 bytes long.
 Data: <&#160;i&#171;&#213;q    &#135;&#135;&#215;q   > A0 69 AB D5 71 02 00 00 10 87 87 D7 71 02 00 00 
{265} normal block at 0x00000271D5AB7210, 16 bytes long.
 Data: <`t&#171;&#213;q           > 60 74 AB D5 71 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000271D5AB6EA0, 16 bytes long.
 Data: <8t&#171;&#213;q           > 38 74 AB D5 71 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000271D5AB2740, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000271D5AB69F0, 16 bytes long.
 Data: < t&#171;&#213;q           > 10 74 AB D5 71 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000271D5AB7410, 992 bytes long.
 Data: <&#240;i&#171;&#213;q   @'&#171;&#213;q   > F0 69 AB D5 71 02 00 00 40 27 AB D5 71 02 00 00 
{97} normal block at 0x00000271D5AB1EA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000271D5AAE360, 16 bytes long.
 Data: < ]&#171;&#213;q           > 20 5D AB D5 71 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000271D5AB5D20, 40 bytes long.
 Data: <`&#227;&#170;&#213;q   &#160; &#171;&#213;q   > 60 E3 AA D5 71 02 00 00 A0 1E AB D5 71 02 00 00 
{74} normal block at 0x00000271D5AAE2C0, 16 bytes long.
 Data: < &#234;&#166;&#242;&#246;           > 80 EA A6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000271D5AAE220, 16 bytes long.
 Data: <@&#233;&#166;&#242;&#246;           > 40 E9 A6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000271D5AAE0E0, 16 bytes long.
 Data: <&#248;W&#163;&#242;&#246;           > F8 57 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000271D5AAEA40, 16 bytes long.
 Data: <&#216;W&#163;&#242;&#246;           > D8 57 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000271D5AAE4F0, 16 bytes long.
 Data: <P &#163;&#242;&#246;           > 50 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000271D5AAE950, 16 bytes long.
 Data: <0 &#163;&#242;&#246;           > 30 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000271D5AAE180, 16 bytes long.
 Data: <&#224; &#163;&#242;&#246;           > E0 02 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000271D5AAE040, 16 bytes long.
 Data: <  &#163;&#242;&#246;           > 10 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000271D5AAEB80, 16 bytes long.
 Data: <p &#163;&#242;&#246;           > 70 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000271D5AAE900, 16 bytes long.
 Data: < &#192;&#161;&#242;&#246;           > 18 C0 A1 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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