Task 38610754

Name MCL1_A16_A04_r0_4-QUICO_ATM_OpenFF_MCL1-2-6-RND1784_0
Workunit 31563596
Created 15 Apr 2026, 12:43:36 UTC
Sent 15 Apr 2026, 12:43:49 UTC
Report deadline 20 Apr 2026, 12:43:49 UTC
Received 15 Apr 2026, 15:19:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 2 hours 33 min
CPU time 2 hours 33 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 418.20 MB
Peak swap size 6.61 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:51:27 (17200): wrapper (7.9.26016): starting
14:51:27 (17200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A04_0.pdb
QB_A16_A04_0.xml
QB_A16_A04.inpcrd
QB_A16_A04_input.yaml
QB_A16_A04.pdb
QB_A16_A04.prmtop
QB_A16_A04_sys.xml
run.bat
run.sh
14:51:28 (17200): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:51:28 (17200): 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
17:19:01 (17200): C:/Windows/system32/cmd.exe exited; CPU time 9180.015625
17:19:01 (17200): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 116181455 bytes.
Dumping objects ->
{3835214} normal block at 0x0000018EBE5D1250, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000018EBE5D0A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000018EBE5D11E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835181} normal block at 0x0000018EBE5D0840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x0000018EBE5D0C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835139} normal block at 0x0000018EBE67BE80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835128} normal block at 0x0000018EBE794430, 140 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) : {3835125} normal block at 0x0000018EBCBC7DD0, 8 bytes long.
 Data: <  &#181;&#188;&#142;   > 00 00 B5 BC 8E 01 00 00 
{3834527} normal block at 0x0000018EBE793800, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000018EBCBC7AB0, 8 bytes long.
 Data: < Wy&#190;&#142;   > 00 57 79 BE 8E 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000018EBCBD0D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018EBCBBADC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000018EBCBD2880, 16 bytes long.
 Data: <&#232;4&#189;&#188;&#142;           > E8 34 BD BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018EBCBD2830, 16 bytes long.
 Data: <&#192;4&#189;&#188;&#142;           > C0 34 BD BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018EBCBCDE90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000018EBCBD29C0, 16 bytes long.
 Data: < 4&#189;&#188;&#142;           > 98 34 BD BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018EBCBD2790, 16 bytes long.
 Data: <p4&#189;&#188;&#142;           > 70 34 BD BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018EBCBD1D90, 16 bytes long.
 Data: <H4&#189;&#188;&#142;           > 48 34 BD BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018EBCBD26F0, 16 bytes long.
 Data: < 4&#189;&#188;&#142;           > 20 34 BD BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018EBCBCC010, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000018EBCBD2060, 16 bytes long.
 Data: <&#248;&#208;&#188;&#188;&#142;           > F8 D0 BC BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018EBCBCDF50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000018EBCBD21F0, 16 bytes long.
 Data: <&#208;&#208;&#188;&#188;&#142;           > D0 D0 BC BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018EBCBD26A0, 16 bytes long.
 Data: <&#168;&#208;&#188;&#188;&#142;           > A8 D0 BC BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018EBCBD2650, 16 bytes long.
 Data: < &#208;&#188;&#188;&#142;           > 80 D0 BC BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018EBCBD1CF0, 16 bytes long.
 Data: <X&#208;&#188;&#188;&#142;           > 58 D0 BC BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018EBCBD2560, 16 bytes long.
 Data: <0&#208;&#188;&#188;&#142;           > 30 D0 BC BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018EBCBD2010, 16 bytes long.
 Data: < &#208;&#188;&#188;&#142;           > 08 D0 BC BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018EBCBCDAD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000018EBCBD1E30, 16 bytes long.
 Data: <&#224;&#207;&#188;&#188;&#142;           > E0 CF BC BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018EBCBCCFE0, 320 bytes long.
 Data: <0 &#189;&#188;&#142;   &#208;&#218;&#188;&#188;&#142;   > 30 1E BD BC 8E 01 00 00 D0 DA BC BC 8E 01 00 00 
{268} normal block at 0x0000018EBCBD1FC0, 16 bytes long.
 Data: < 4&#189;&#188;&#142;           > 00 34 BD BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018EBCBD1DE0, 16 bytes long.
 Data: <&#216;3&#189;&#188;&#142;           > D8 33 BD BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018EBCBCD590, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000018EBCBD2420, 16 bytes long.
 Data: <&#176;3&#189;&#188;&#142;           > B0 33 BD BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018EBCBCD2F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000018EBCBD2330, 16 bytes long.
 Data: <&#248;2&#189;&#188;&#142;           > F8 32 BD BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018EBCBD21A0, 16 bytes long.
 Data: <&#208;2&#189;&#188;&#142;           > D0 32 BD BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018EBCBD2B50, 16 bytes long.
 Data: <&#168;2&#189;&#188;&#142;           > A8 32 BD BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018EBCBD2B00, 16 bytes long.
 Data: < 2&#189;&#188;&#142;           > 80 32 BD BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018EBCBD2970, 16 bytes long.
 Data: <X2&#189;&#188;&#142;           > 58 32 BD BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018EBCBD24C0, 16 bytes long.
 Data: <02&#189;&#188;&#142;           > 30 32 BD BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018EBCBD2150, 16 bytes long.
 Data: <&#176;&#194;&#188;&#188;&#142;           > B0 C2 BC BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018EBCBCC2B0, 40 bytes long.
 Data: <P!&#189;&#188;&#142;    &#190;g&#190;&#142;   > 50 21 BD BC 8E 01 00 00 80 BE 67 BE 8E 01 00 00 
{254} normal block at 0x0000018EBCBD1F20, 16 bytes long.
 Data: < 2&#189;&#188;&#142;           > 10 32 BD BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018EBCBD2AB0, 16 bytes long.
 Data: <&#232;1&#189;&#188;&#142;           > E8 31 BD BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000018EBCBCD710, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000018EBCBD1ED0, 16 bytes long.
 Data: <&#192;1&#189;&#188;&#142;           > C0 31 BD BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000018EBCBD31C0, 992 bytes long.
 Data: <&#208; &#189;&#188;&#142;    &#215;&#188;&#188;&#142;   > D0 1E BD BC 8E 01 00 00 10 D7 BC BC 8E 01 00 00 
{86} normal block at 0x0000018EBCBCD4D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000018EBCBC7600, 16 bytes long.
 Data: <`&#193;&#188;&#188;&#142;           > 60 C1 BC BC 8E 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000018EBCBCC160, 40 bytes long.
 Data: < v&#188;&#188;&#142;   &#208;&#212;&#188;&#188;&#142;   > 00 76 BC BC 8E 01 00 00 D0 D4 BC BC 8E 01 00 00 
{63} normal block at 0x0000018EBCBC7240, 16 bytes long.
 Data: < &#234;&#150;H&#246;           > 80 EA 96 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018EBCBC7A60, 16 bytes long.
 Data: <@&#233;&#150;H&#246;           > 40 E9 96 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018EBCBC7BA0, 16 bytes long.
 Data: <&#248;W&#147;H&#246;           > F8 57 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018EBCBC7560, 16 bytes long.
 Data: <&#216;W&#147;H&#246;           > D8 57 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018EBCBC7C40, 16 bytes long.
 Data: <P &#147;H&#246;           > 50 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018EBCBC8000, 16 bytes long.
 Data: <0 &#147;H&#246;           > 30 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018EBCBC7920, 16 bytes long.
 Data: <&#224; &#147;H&#246;           > E0 02 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018EBCBC7740, 16 bytes long.
 Data: <  &#147;H&#246;           > 10 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000018EBCBC7EC0, 16 bytes long.
 Data: <p &#147;H&#246;           > 70 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000018EBCBC71A0, 16 bytes long.
 Data: < &#192;&#145;H&#246;           > 18 C0 91 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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