Task 38628541

Name MCL1_RE_A14_A05_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND2010_0
Workunit 31578164
Created 24 Apr 2026, 19:41:40 UTC
Sent 24 Apr 2026, 19:41:46 UTC
Report deadline 29 Apr 2026, 19:41:46 UTC
Received 24 Apr 2026, 23:35:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651969
Run time 1 hours 45 min 18 sec
CPU time 1 hours 45 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,286.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 526.39 MB
Peak swap size 12.72 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:51:37 (55992): wrapper (7.9.26016): starting
23:51:37 (55992): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
23:51:38 (55992): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:51:38 (55992): 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\5\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\5\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
01:34:38 (55992): C:/Windows/system32/cmd.exe exited; CPU time 6318.953125
01:34:38 (55992): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 104871202 bytes.
Dumping objects ->
{3835562} normal block at 0x0000023EE9E1DAB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835551} normal block at 0x0000023EE9E1D570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835540} normal block at 0x0000023EE9E1DF10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835529} normal block at 0x0000023EE9E1D880, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835518} normal block at 0x0000023EE80E5290, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835487} normal block at 0x0000023EE9E6C080, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x0000023EE9E7C800, 85 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) : {3835473} normal block at 0x0000023EE80DD840, 8 bytes long.
 Data: <   &#232;>   > 00 00 0A E8 3E 02 00 00 
{3834694} normal block at 0x0000023EE9E7CD00, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000023EE80DDDE0, 8 bytes long.
 Data: < &#234;&#215;&#233;>   > 00 EA D7 E9 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000023EE80D0AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000023EE80D2580, 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 0x0000023EE80E66F0, 16 bytes long.
 Data: < j &#232;>           > 88 6A 0E E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023EE80E5ED0, 16 bytes long.
 Data: <`j &#232;>           > 60 6A 0E E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023EE80E1790, 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 0x0000023EE80E57F0, 16 bytes long.
 Data: <8j &#232;>           > 38 6A 0E E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023EE80E5C50, 16 bytes long.
 Data: < j &#232;>           > 10 6A 0E E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023EE80E6650, 16 bytes long.
 Data: <&#232;i &#232;>           > E8 69 0E E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023EE80E6600, 16 bytes long.
 Data: <&#192;i &#232;>           > C0 69 0E E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023EE80E5140, 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 0x0000023EE80E5D40, 16 bytes long.
 Data: <   &#232;>           > 98 19 0D E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023EE80E1610, 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 0x0000023EE80E6560, 16 bytes long.
 Data: <p  &#232;>           > 70 19 0D E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023EE80E5E80, 16 bytes long.
 Data: <H  &#232;>           > 48 19 0D E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023EE80E59D0, 16 bytes long.
 Data: <   &#232;>           > 20 19 0D E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023EE80E5980, 16 bytes long.
 Data: <&#248;  &#232;>           > F8 18 0D E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023EE80E5CF0, 16 bytes long.
 Data: <&#208;  &#232;>           > D0 18 0D E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023EE80E6510, 16 bytes long.
 Data: <&#168;  &#232;>           > A8 18 0D E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023EE80E1430, 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 0x0000023EE80E64C0, 16 bytes long.
 Data: <   &#232;>           > 80 18 0D E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023EE80D1880, 320 bytes long.
 Data: <&#192;d &#232;>   0  &#232;>   > C0 64 0E E8 3E 02 00 00 30 14 0E E8 3E 02 00 00 
{279} normal block at 0x0000023EE80E5E30, 16 bytes long.
 Data: <&#160;i &#232;>           > A0 69 0E E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023EE80E5AC0, 16 bytes long.
 Data: <xi &#232;>           > 78 69 0E E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023EE80E18B0, 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 0x0000023EE80E6470, 16 bytes long.
 Data: <Pi &#232;>           > 50 69 0E E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023EE80E1070, 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 0x0000023EE80E57A0, 16 bytes long.
 Data: < h &#232;>           > 98 68 0E E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023EE80E5D90, 16 bytes long.
 Data: <ph &#232;>           > 70 68 0E E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023EE80E63D0, 16 bytes long.
 Data: <Hh &#232;>           > 48 68 0E E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023EE80E5A20, 16 bytes long.
 Data: < h &#232;>           > 20 68 0E E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023EE80E6240, 16 bytes long.
 Data: <&#248;g &#232;>           > F8 67 0E E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023EE80E5DE0, 16 bytes long.
 Data: <&#208;g &#232;>           > D0 67 0E E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023EE80E66A0, 16 bytes long.
 Data: < O &#232;>           > 10 4F 0E E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023EE80E4F10, 40 bytes long.
 Data: <&#160;f &#232;>    &#192;&#230;&#233;>   > A0 66 0E E8 3E 02 00 00 80 C0 E6 E9 3E 02 00 00 
{265} normal block at 0x0000023EE80E6060, 16 bytes long.
 Data: <&#176;g &#232;>           > B0 67 0E E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023EE80E61F0, 16 bytes long.
 Data: < g &#232;>           > 88 67 0E E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023EE80E15B0, 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 0x0000023EE80E65B0, 16 bytes long.
 Data: <`g &#232;>           > 60 67 0E E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023EE80E6760, 992 bytes long.
 Data: <&#176;e &#232;>   &#176;  &#232;>   > B0 65 0E E8 3E 02 00 00 B0 15 0E E8 3E 02 00 00 
{97} normal block at 0x0000023EE80E1490, 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 0x0000023EE80DD7F0, 16 bytes long.
 Data: <`P &#232;>           > 60 50 0E E8 3E 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000023EE80E5060, 40 bytes long.
 Data: <&#240;&#215; &#232;>      &#232;>   > F0 D7 0D E8 3E 02 00 00 90 14 0E E8 3E 02 00 00 
{74} normal block at 0x0000023EE80DD700, 16 bytes long.
 Data: < &#234;`&#222;&#247;           > 80 EA 60 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000023EE80DDF70, 16 bytes long.
 Data: <@&#233;`&#222;&#247;           > 40 E9 60 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023EE80DDD40, 16 bytes long.
 Data: <&#248;W]&#222;&#247;           > F8 57 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023EE80DD430, 16 bytes long.
 Data: <&#216;W]&#222;&#247;           > D8 57 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023EE80DD610, 16 bytes long.
 Data: <P ]&#222;&#247;           > 50 04 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023EE80DE150, 16 bytes long.
 Data: <0 ]&#222;&#247;           > 30 04 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023EE80DD390, 16 bytes long.
 Data: <&#224; ]&#222;&#247;           > E0 02 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023EE80DD2A0, 16 bytes long.
 Data: <  ]&#222;&#247;           > 10 04 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023EE80DE1F0, 16 bytes long.
 Data: <p ]&#222;&#247;           > 70 04 5D DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023EE80DD2F0, 16 bytes long.
 Data: < &#192;[&#222;&#247;           > 18 C0 5B DE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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