Task 38639977

Name BACE_A32_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND9157_0
Workunit 31587437
Created 1 May 2026, 5:00:54 UTC
Sent 1 May 2026, 5:00:58 UTC
Report deadline 6 May 2026, 5:00:58 UTC
Received 1 May 2026, 17:52:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 3 hours 24 min 37 sec
CPU time 3 hours 24 min 37 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 688.01 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>
16:30:44 (11528): wrapper (7.9.26016): starting
16:30:44 (11528): 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
16:30:45 (11528): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:30:45 (11528): 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
19:51:48 (11528): C:/Windows/system32/cmd.exe exited; CPU time 12277.312500
19:51:48 (11528): 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: 184964211 bytes.
Dumping objects ->
{3835531} normal block at 0x00000180FF33B140, 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 0x00000180FF33B1B0, 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 0x00000180FF33B220, 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 0x00000180FF33AF10, 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 0x00000180FD4E0730, 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 0x00000180FF34D6D0, 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 0x00000180FD4DD550, 8 bytes long.
 Data: <  &#170;&#253;    > 00 00 AA FD 80 01 00 00 
{3833967} normal block at 0x00000180FD4DDAA0, 8 bytes long.
 Data: <&#176;&#151;3&#255;    > B0 97 33 FF 80 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000180FD4D14D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000180FD4D1D90, 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 0x00000180FD4E7950, 16 bytes long.
 Data: <x&#131;N&#253;            > 78 83 4E FD 80 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000180FD4E78B0, 16 bytes long.
 Data: <P&#131;N&#253;            > 50 83 4E FD 80 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000180FD4E0C50, 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 0x00000180FD4E7810, 16 bytes long.
 Data: <(&#131;N&#253;            > 28 83 4E FD 80 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000180FD4E7860, 16 bytes long.
 Data: < &#131;N&#253;            > 00 83 4E FD 80 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000180FD4E7D60, 16 bytes long.
 Data: <&#216;&#130;N&#253;            > D8 82 4E FD 80 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000180FD4E7AE0, 16 bytes long.
 Data: <&#176;&#130;N&#253;            > B0 82 4E FD 80 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000180FD4E08F0, 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 0x00000180FD4E7360, 16 bytes long.
 Data: <(&#255;L&#253;            > 28 FF 4C FD 80 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000180FD4E11F0, 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 0x00000180FD4E7770, 16 bytes long.
 Data: < &#255;L&#253;            > 00 FF 4C FD 80 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000180FD4E7D10, 16 bytes long.
 Data: <&#216;&#254;L&#253;            > D8 FE 4C FD 80 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000180FD4E74A0, 16 bytes long.
 Data: <&#176;&#254;L&#253;            > B0 FE 4C FD 80 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000180FD4E7A40, 16 bytes long.
 Data: < &#254;L&#253;            > 88 FE 4C FD 80 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000180FD4E75E0, 16 bytes long.
 Data: <`&#254;L&#253;            > 60 FE 4C FD 80 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000180FD4E7C20, 16 bytes long.
 Data: <8&#254;L&#253;            > 38 FE 4C FD 80 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000180FD4E17F0, 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 0x00000180FD4E7680, 16 bytes long.
 Data: < &#254;L&#253;            > 10 FE 4C FD 80 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000180FD4CFE10, 320 bytes long.
 Data: < vN&#253;    &#240; N&#253;    > 80 76 4E FD 80 01 00 00 F0 17 4E FD 80 01 00 00 
{279} normal block at 0x00000180FD4E7FE0, 16 bytes long.
 Data: < &#130;N&#253;            > 90 82 4E FD 80 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000180FD4E7180, 16 bytes long.
 Data: <h&#130;N&#253;            > 68 82 4E FD 80 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000180FD4E1310, 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 0x00000180FD4E77C0, 16 bytes long.
 Data: <@&#130;N&#253;            > 40 82 4E FD 80 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000180FD4E1250, 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 0x00000180FD4E7BD0, 16 bytes long.
 Data: <  N&#253;            > 88 81 4E FD 80 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000180FD4E73B0, 16 bytes long.
 Data: <` N&#253;            > 60 81 4E FD 80 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000180FD4E7590, 16 bytes long.
 Data: <8 N&#253;            > 38 81 4E FD 80 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000180FD4E7E00, 16 bytes long.
 Data: <  N&#253;            > 10 81 4E FD 80 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000180FD4E7450, 16 bytes long.
 Data: <&#232; N&#253;            > E8 80 4E FD 80 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000180FD4E7900, 16 bytes long.
 Data: <&#192; N&#253;            > C0 80 4E FD 80 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000180FD4E7EA0, 16 bytes long.
 Data: <&#208;	N&#253;            > D0 09 4E FD 80 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000180FD4E09D0, 40 bytes long.
 Data: <&#160;~N&#253;    &#208;&#214;4&#255;    > A0 7E 4E FD 80 01 00 00 D0 D6 34 FF 80 01 00 00 
{265} normal block at 0x00000180FD4E7EF0, 16 bytes long.
 Data: <&#160; N&#253;            > A0 80 4E FD 80 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000180FD4E7CC0, 16 bytes long.
 Data: <x N&#253;            > 78 80 4E FD 80 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000180FD4E1430, 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 0x00000180FD4E76D0, 16 bytes long.
 Data: <P N&#253;            > 50 80 4E FD 80 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000180FD4E8050, 992 bytes long.
 Data: <&#208;vN&#253;    0 N&#253;    > D0 76 4E FD 80 01 00 00 30 14 4E FD 80 01 00 00 
{97} normal block at 0x00000180FD4E1910, 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 0x00000180FD4DDDC0, 16 bytes long.
 Data: <`	N&#253;            > 60 09 4E FD 80 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000180FD4E0960, 40 bytes long.
 Data: <&#192;&#221;M&#253;      N&#253;    > C0 DD 4D FD 80 01 00 00 10 19 4E FD 80 01 00 00 
{74} normal block at 0x00000180FD4DD640, 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 0x00000180FD4DDB40, 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 0x00000180FD4DD280, 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 0x00000180FD4DD230, 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 0x00000180FD4DD1E0, 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 0x00000180FD4DD140, 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 0x00000180FD4DDD70, 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 0x00000180FD4DDA00, 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 0x00000180FD4DD870, 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 0x00000180FD4DD9B0, 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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