Task 38612205

Name MCL1_A19_A25_r0_1-QUICO_ATM_OpenFF_MCL1-4-6-RND5507_0
Workunit 31564843
Created 16 Apr 2026, 4:10:59 UTC
Sent 16 Apr 2026, 4:11:08 UTC
Report deadline 21 Apr 2026, 4:11:08 UTC
Received 16 Apr 2026, 23:53:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 2 hours 53 min 24 sec
CPU time 2 hours 53 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.13 MB
Peak swap size 9.54 GB
Peak disk usage 3.52 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:00:13 (12308): wrapper (7.9.26016): starting
22:00:13 (12308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A25_0.pdb
QB_A19_A25_0.xml
QB_A19_A25.inpcrd
QB_A19_A25_input.yaml
QB_A19_A25.pdb
QB_A19_A25.prmtop
QB_A19_A25_sys.xml
run.bat
run.sh
22:00:15 (12308): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:00:15 (12308): 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
01:52:57 (12308): C:/Windows/system32/cmd.exe exited; CPU time 10404.562500
01:52:57 (12308): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 129105291 bytes.
Dumping objects ->
{3835250} normal block at 0x000001EA95149BB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001EA934A04E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001EA934A0470, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x000001EA934A08D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001EA934A0400, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000001EA95159F80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x000001EA95148B70, 235 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) : {3835161} normal block at 0x000001EA9349D2E0, 8 bytes long.
 Data: <  &#164;&#147;&#234;   > 00 00 A4 93 EA 01 00 00 
{3834559} normal block at 0x000001EA9348E0A0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001EA9349E0F0, 8 bytes long.
 Data: <&#176;&#215;H&#147;&#234;   > B0 D7 48 93 EA 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001EA93490920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EA93492620, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001EA934A62C0, 16 bytes long.
 Data: < gJ&#147;&#234;           > 98 67 4A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EA934A5690, 16 bytes long.
 Data: <pgJ&#147;&#234;           > 70 67 4A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EA934A0DA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001EA934A5CD0, 16 bytes long.
 Data: <HgJ&#147;&#234;           > 48 67 4A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EA934A6220, 16 bytes long.
 Data: < gJ&#147;&#234;           > 20 67 4A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EA934A5910, 16 bytes long.
 Data: <&#248;fJ&#147;&#234;           > F8 66 4A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EA934A5640, 16 bytes long.
 Data: <&#208;fJ&#147;&#234;           > D0 66 4A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EA934A0320, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001EA934A6310, 16 bytes long.
 Data: < &#243;H&#147;&#234;           > 08 F3 48 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EA934A0F80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001EA934A5BE0, 16 bytes long.
 Data: <&#224;&#242;H&#147;&#234;           > E0 F2 48 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EA934A5B90, 16 bytes long.
 Data: <&#184;&#242;H&#147;&#234;           > B8 F2 48 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EA934A5F00, 16 bytes long.
 Data: < &#242;H&#147;&#234;           > 90 F2 48 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EA934A6360, 16 bytes long.
 Data: <h&#242;H&#147;&#234;           > 68 F2 48 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EA934A5780, 16 bytes long.
 Data: <@&#242;H&#147;&#234;           > 40 F2 48 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EA934A61D0, 16 bytes long.
 Data: < &#242;H&#147;&#234;           > 18 F2 48 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EA934A1A00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001EA934A5C80, 16 bytes long.
 Data: <&#240;&#241;H&#147;&#234;           > F0 F1 48 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EA9348F1F0, 320 bytes long.
 Data: < \J&#147;&#234;     J&#147;&#234;   > 80 5C 4A 93 EA 01 00 00 00 1A 4A 93 EA 01 00 00 
{273} normal block at 0x000001EA934A5960, 16 bytes long.
 Data: <&#176;fJ&#147;&#234;           > B0 66 4A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EA934A5FF0, 16 bytes long.
 Data: < fJ&#147;&#234;           > 88 66 4A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EA934A0FE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001EA934A6270, 16 bytes long.
 Data: <`fJ&#147;&#234;           > 60 66 4A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EA934A1340, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001EA934A5550, 16 bytes long.
 Data: <&#168;eJ&#147;&#234;           > A8 65 4A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EA934A5820, 16 bytes long.
 Data: < eJ&#147;&#234;           > 80 65 4A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EA934A57D0, 16 bytes long.
 Data: <XeJ&#147;&#234;           > 58 65 4A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EA934A5C30, 16 bytes long.
 Data: <0eJ&#147;&#234;           > 30 65 4A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EA934A55A0, 16 bytes long.
 Data: < eJ&#147;&#234;           > 08 65 4A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EA934A6180, 16 bytes long.
 Data: <&#224;dJ&#147;&#234;           > E0 64 4A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EA934A5E60, 16 bytes long.
 Data: <P J&#147;&#234;           > 50 05 4A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EA934A0550, 40 bytes long.
 Data: <`^J&#147;&#234;    &#159; &#149;&#234;   > 60 5E 4A 93 EA 01 00 00 80 9F 15 95 EA 01 00 00 
{259} normal block at 0x000001EA934A54B0, 16 bytes long.
 Data: <&#192;dJ&#147;&#234;           > C0 64 4A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EA934A5500, 16 bytes long.
 Data: < dJ&#147;&#234;           > 98 64 4A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EA934A0BC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001EA934A5E10, 16 bytes long.
 Data: <pdJ&#147;&#234;           > 70 64 4A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EA934A6470, 992 bytes long.
 Data: < ^J&#147;&#234;   &#192; J&#147;&#234;   > 10 5E 4A 93 EA 01 00 00 C0 0B 4A 93 EA 01 00 00 
{91} normal block at 0x000001EA934A1520, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001EA9349D240, 16 bytes long.
 Data: <&#240;&#238;H&#147;&#234;           > F0 EE 48 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001EA9348EEF0, 40 bytes long.
 Data: <@&#210;I&#147;&#234;     J&#147;&#234;   > 40 D2 49 93 EA 01 00 00 20 15 4A 93 EA 01 00 00 
{68} normal block at 0x000001EA9349E050, 16 bytes long.
 Data: < &#234; &#162;&#246;           > 80 EA 90 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EA9349E0A0, 16 bytes long.
 Data: <@&#233; &#162;&#246;           > 40 E9 90 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EA9349E000, 16 bytes long.
 Data: <&#248;W &#162;&#246;           > F8 57 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EA9349D880, 16 bytes long.
 Data: <&#216;W &#162;&#246;           > D8 57 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EA9349D510, 16 bytes long.
 Data: <P  &#162;&#246;           > 50 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EA9349D470, 16 bytes long.
 Data: <0  &#162;&#246;           > 30 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EA9349D290, 16 bytes long.
 Data: <&#224;  &#162;&#246;           > E0 02 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EA9349D7E0, 16 bytes long.
 Data: <   &#162;&#246;           > 10 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EA9349DFB0, 16 bytes long.
 Data: <p  &#162;&#246;           > 70 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EA9349DB50, 16 bytes long.
 Data: < &#192;&#139;&#162;&#246;           > 18 C0 8B A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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