Task 38608785

Name MCL1_A28_A39_r0_3-QUICO_ATM_OpenFF_MCL1-1-6-RND3306_1
Workunit 31560963
Created 14 Apr 2026, 18:31:39 UTC
Sent 14 Apr 2026, 18:31:53 UTC
Report deadline 19 Apr 2026, 18:31:53 UTC
Received 15 Apr 2026, 2:41:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 6 hours 27 min 23 sec
CPU time 5 hours 22 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,492.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 507.77 MB
Peak swap size 12.62 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:14:42 (47600): wrapper (7.9.26016): starting
16:14:42 (47600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A39_0.pdb
QB_A28_A39_0.xml
QB_A28_A39.inpcrd
QB_A28_A39_input.yaml
QB_A28_A39.pdb
QB_A28_A39.prmtop
QB_A28_A39_sys.xml
run.bat
run.sh
16:14:43 (47600): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:14:43 (47600): 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\BOINC2\slots\4\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\BOINC2\slots\4\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
22:40:53 (47600): C:/Windows/system32/cmd.exe exited; CPU time 19353.656250
22:40:53 (47600): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 484493193 bytes.
Dumping objects ->
{3835346} normal block at 0x00000224E83EB440, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835335} normal block at 0x00000224E679FC00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835324} normal block at 0x00000224E679FB90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835313} normal block at 0x00000224E679FAB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x00000224E679FA40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835271} normal block at 0x00000224E838C210, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x00000224E83EDEF0, 102 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) : {3835257} normal block at 0x00000224E67970D0, 8 bytes long.
 Data: <  t&#230;$   > 00 00 74 E6 24 02 00 00 
{3834588} normal block at 0x00000224E83ED760, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000224E6797080, 8 bytes long.
 Data: <P(6&#232;$   > 50 28 36 E8 24 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000224E67A0480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000224E6785D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000224E67A1CE0, 16 bytes long.
 Data: < 9z&#230;$           > 88 39 7A E6 24 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000224E67A1330, 16 bytes long.
 Data: <`9z&#230;$           > 60 39 7A E6 24 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000224E679D4C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000224E67A16F0, 16 bytes long.
 Data: <89z&#230;$           > 38 39 7A E6 24 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000224E67A1C90, 16 bytes long.
 Data: < 9z&#230;$           > 10 39 7A E6 24 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000224E67A1F60, 16 bytes long.
 Data: <&#232;8z&#230;$           > E8 38 7A E6 24 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000224E67A1BA0, 16 bytes long.
 Data: <&#192;8z&#230;$           > C0 38 7A E6 24 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000224E679FF10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000224E67A15B0, 16 bytes long.
 Data: <&#232;\x&#230;$           > E8 5C 78 E6 24 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000224E679CE60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000224E67A1E70, 16 bytes long.
 Data: <&#192;\x&#230;$           > C0 5C 78 E6 24 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000224E67A1380, 16 bytes long.
 Data: < \x&#230;$           > 98 5C 78 E6 24 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000224E67A21E0, 16 bytes long.
 Data: <p\x&#230;$           > 70 5C 78 E6 24 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000224E67A1D30, 16 bytes long.
 Data: <H\x&#230;$           > 48 5C 78 E6 24 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000224E67A1C40, 16 bytes long.
 Data: < \x&#230;$           > 20 5C 78 E6 24 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000224E67A1B50, 16 bytes long.
 Data: <&#248;[x&#230;$           > F8 5B 78 E6 24 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000224E679D3A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000224E67A1290, 16 bytes long.
 Data: <&#208;[x&#230;$           > D0 5B 78 E6 24 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000224E6785BD0, 320 bytes long.
 Data: <  z&#230;$   &#160;&#211;y&#230;$   > 90 12 7A E6 24 02 00 00 A0 D3 79 E6 24 02 00 00 
{269} normal block at 0x00000224E67A2190, 16 bytes long.
 Data: <&#160;8z&#230;$           > A0 38 7A E6 24 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000224E67A16A0, 16 bytes long.
 Data: <x8z&#230;$           > 78 38 7A E6 24 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000224E679D940, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000224E67A1A10, 16 bytes long.
 Data: <P8z&#230;$           > 50 38 7A E6 24 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000224E679D700, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000224E67A1DD0, 16 bytes long.
 Data: < 7z&#230;$           > 98 37 7A E6 24 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000224E67A1AB0, 16 bytes long.
 Data: <p7z&#230;$           > 70 37 7A E6 24 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000224E67A19C0, 16 bytes long.
 Data: <H7z&#230;$           > 48 37 7A E6 24 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000224E67A1E20, 16 bytes long.
 Data: < 7z&#230;$           > 20 37 7A E6 24 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000224E67A20A0, 16 bytes long.
 Data: <&#248;6z&#230;$           > F8 36 7A E6 24 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000224E67A12E0, 16 bytes long.
 Data: <&#208;6z&#230;$           > D0 36 7A E6 24 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000224E67A1970, 16 bytes long.
 Data: <p&#252;y&#230;$           > 70 FC 79 E6 24 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000224E679FC70, 40 bytes long.
 Data: <p z&#230;$    &#194;8&#232;$   > 70 19 7A E6 24 02 00 00 10 C2 38 E8 24 02 00 00 
{255} normal block at 0x00000224E67A2050, 16 bytes long.
 Data: <&#176;6z&#230;$           > B0 36 7A E6 24 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000224E67A14C0, 16 bytes long.
 Data: < 6z&#230;$           > 88 36 7A E6 24 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000224E679D5E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000224E67A1880, 16 bytes long.
 Data: <`6z&#230;$           > 60 36 7A E6 24 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000224E67A3660, 992 bytes long.
 Data: <  z&#230;$   &#224;&#213;y&#230;$   > 80 18 7A E6 24 02 00 00 E0 D5 79 E6 24 02 00 00 
{87} normal block at 0x00000224E679CD40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000224E6797120, 16 bytes long.
 Data: <&#224;&#252;y&#230;$           > E0 FC 79 E6 24 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000224E679FCE0, 40 bytes long.
 Data: < qy&#230;$   @&#205;y&#230;$   > 20 71 79 E6 24 02 00 00 40 CD 79 E6 24 02 00 00 
{64} normal block at 0x00000224E6797030, 16 bytes long.
 Data: < &#234; &#240;&#247;           > 80 EA 11 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000224E6796C70, 16 bytes long.
 Data: <@&#233; &#240;&#247;           > 40 E9 11 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000224E6796900, 16 bytes long.
 Data: <&#248;W &#240;&#247;           > F8 57 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000224E6796D10, 16 bytes long.
 Data: <&#216;W &#240;&#247;           > D8 57 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000224E6796EF0, 16 bytes long.
 Data: <P  &#240;&#247;           > 50 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000224E6796F90, 16 bytes long.
 Data: <0  &#240;&#247;           > 30 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000224E67968B0, 16 bytes long.
 Data: <&#224;  &#240;&#247;           > E0 02 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000224E6796B30, 16 bytes long.
 Data: <   &#240;&#247;           > 10 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000224E67969A0, 16 bytes long.
 Data: <p  &#240;&#247;           > 70 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000224E67969F0, 16 bytes long.
 Data: < &#192; &#240;&#247;           > 18 C0 0C F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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