Task 38613533

Name MCL1_A24_A14_r0_4-QUICO_ATM_OpenFF_MCL1-4-6-RND3634_0
Workunit 31565999
Created 16 Apr 2026, 21:26:51 UTC
Sent 16 Apr 2026, 21:26:56 UTC
Report deadline 21 Apr 2026, 21:26:56 UTC
Received 17 Apr 2026, 0:12:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648183
Run time 2 hours 45 min 19 sec
CPU time 2 hours 46 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,863.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 466.93 MB
Peak swap size 6.55 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:27:55 (5900): wrapper (7.9.26016): starting
17:27:55 (5900): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
run.bat
run.sh
17:27:56 (5900): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:27:56 (5900): 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
20:11:54 (5900): C:/Windows/system32/cmd.exe exited; CPU time 10010.125000
20:11:54 (5900): 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: 158216487 bytes.
Dumping objects ->
{3835190} normal block at 0x000001EFA69892D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x000001EFA69890A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x000001EFA6988D20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835157} normal block at 0x000001EFA6989A40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x000001EFA6989340, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835115} normal block at 0x000001EFA86465F0, 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) : {3835102} normal block at 0x000001EFA695D900, 8 bytes long.
 Data: <  &#227;&#166;&#239;   > 00 00 E3 A6 EF 01 00 00 
{3833963} normal block at 0x000001EFA695D220, 8 bytes long.
 Data: < &#216;&#148;&#166;&#239;   > 20 D8 94 A6 EF 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001EFA6950FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001EFA6952450, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001EFA6966660, 16 bytes long.
 Data: <&#232;j&#150;&#166;&#239;           > E8 6A 96 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EFA6965A30, 16 bytes long.
 Data: <&#192;j&#150;&#166;&#239;           > C0 6A 96 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EFA695FA70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001EFA6966610, 16 bytes long.
 Data: < j&#150;&#166;&#239;           > 98 6A 96 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EFA6965EE0, 16 bytes long.
 Data: <pj&#150;&#166;&#239;           > 70 6A 96 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EFA69659E0, 16 bytes long.
 Data: <Hj&#150;&#166;&#239;           > 48 6A 96 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EFA6966430, 16 bytes long.
 Data: < j&#150;&#166;&#239;           > 20 6A 96 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EFA6960EF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001EFA6966160, 16 bytes long.
 Data: <X &#149;&#166;&#239;           > 58 08 95 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EFA695F890, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001EFA69658F0, 16 bytes long.
 Data: <0 &#149;&#166;&#239;           > 30 08 95 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EFA6965990, 16 bytes long.
 Data: <  &#149;&#166;&#239;           > 08 08 95 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EFA69665C0, 16 bytes long.
 Data: <&#224; &#149;&#166;&#239;           > E0 07 95 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EFA69663E0, 16 bytes long.
 Data: <&#184; &#149;&#166;&#239;           > B8 07 95 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EFA6966570, 16 bytes long.
 Data: <  &#149;&#166;&#239;           > 90 07 95 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EFA6966520, 16 bytes long.
 Data: <h &#149;&#166;&#239;           > 68 07 95 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EFA695F7D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001EFA6965940, 16 bytes long.
 Data: <@ &#149;&#166;&#239;           > 40 07 95 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EFA6950740, 320 bytes long.
 Data: <@Y&#150;&#166;&#239;   &#208;&#247;&#149;&#166;&#239;   > 40 59 96 A6 EF 01 00 00 D0 F7 95 A6 EF 01 00 00 
{277} normal block at 0x000001EFA6966340, 16 bytes long.
 Data: < j&#150;&#166;&#239;           > 00 6A 96 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EFA6966480, 16 bytes long.
 Data: <&#216;i&#150;&#166;&#239;           > D8 69 96 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EFA695FC50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001EFA6965E40, 16 bytes long.
 Data: <&#176;i&#150;&#166;&#239;           > B0 69 96 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EFA695FB90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001EFA6966200, 16 bytes long.
 Data: <&#248;h&#150;&#166;&#239;           > F8 68 96 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EFA6965B20, 16 bytes long.
 Data: <&#208;h&#150;&#166;&#239;           > D0 68 96 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EFA69658A0, 16 bytes long.
 Data: <&#168;h&#150;&#166;&#239;           > A8 68 96 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EFA6966070, 16 bytes long.
 Data: < h&#150;&#166;&#239;           > 80 68 96 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EFA69660C0, 16 bytes long.
 Data: <Xh&#150;&#166;&#239;           > 58 68 96 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EFA69662F0, 16 bytes long.
 Data: <0h&#150;&#166;&#239;           > 30 68 96 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EFA69666B0, 16 bytes long.
 Data: <&#224; &#150;&#166;&#239;           > E0 12 96 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EFA69612E0, 40 bytes long.
 Data: <&#176;f&#150;&#166;&#239;   &#240;ed&#168;&#239;   > B0 66 96 A6 EF 01 00 00 F0 65 64 A8 EF 01 00 00 
{263} normal block at 0x000001EFA6966390, 16 bytes long.
 Data: < h&#150;&#166;&#239;           > 10 68 96 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EFA6965E90, 16 bytes long.
 Data: <&#232;g&#150;&#166;&#239;           > E8 67 96 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EFA695FE90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001EFA69661B0, 16 bytes long.
 Data: <&#192;g&#150;&#166;&#239;           > C0 67 96 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EFA69667C0, 992 bytes long.
 Data: <&#176;a&#150;&#166;&#239;    &#254;&#149;&#166;&#239;   > B0 61 96 A6 EF 01 00 00 90 FE 95 A6 EF 01 00 00 
{95} normal block at 0x000001EFA695FCB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001EFA695D9F0, 16 bytes long.
 Data: <p &#150;&#166;&#239;           > 70 12 96 A6 EF 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001EFA6961270, 40 bytes long.
 Data: <&#240;&#217;&#149;&#166;&#239;   &#176;&#252;&#149;&#166;&#239;   > F0 D9 95 A6 EF 01 00 00 B0 FC 95 A6 EF 01 00 00 
{72} normal block at 0x000001EFA695D630, 16 bytes long.
 Data: < &#234;~&#246;&#246;           > 80 EA 7E F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EFA695DB80, 16 bytes long.
 Data: <@&#233;~&#246;&#246;           > 40 E9 7E F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EFA695DC70, 16 bytes long.
 Data: <&#248;W{&#246;&#246;           > F8 57 7B F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EFA695DD60, 16 bytes long.
 Data: <&#216;W{&#246;&#246;           > D8 57 7B F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EFA695D9A0, 16 bytes long.
 Data: <P {&#246;&#246;           > 50 04 7B F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EFA695E080, 16 bytes long.
 Data: <0 {&#246;&#246;           > 30 04 7B F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EFA695D3B0, 16 bytes long.
 Data: <&#224; {&#246;&#246;           > E0 02 7B F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EFA695DA90, 16 bytes long.
 Data: <  {&#246;&#246;           > 10 04 7B F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EFA695DB30, 16 bytes long.
 Data: <p {&#246;&#246;           > 70 04 7B F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EFA695D810, 16 bytes long.
 Data: < &#192;y&#246;&#246;           > 18 C0 79 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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