Task 38603707

Name MCL1_A01_A27_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND5485_0
Workunit 31557931
Created 11 Apr 2026, 1:05:52 UTC
Sent 11 Apr 2026, 1:05:54 UTC
Report deadline 16 Apr 2026, 1:05:54 UTC
Received 11 Apr 2026, 3:41:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651831
Run time 2 hours 32 min 35 sec
CPU time 2 hours 25 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,474.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 548.42 MB
Peak swap size 12.59 GB
Peak disk usage 3.24 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:09:21 (20188): wrapper (7.9.26016): starting
21:09:21 (20188): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A27_0.pdb
QB_A01_A27_0.xml
QB_A01_A27.inpcrd
QB_A01_A27_input.yaml
QB_A01_A27.pdb
QB_A01_A27.prmtop
QB_A01_A27_sys.xml
run.bat
run.sh
21:09:23 (20188): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:09:23 (20188): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
23:41:00 (20188): C:/Windows/system32/cmd.exe exited; CPU time 8745.343750
23:41:00 (20188): 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: 130150329 bytes.
Dumping objects ->
{3835523} normal block at 0x000001F85BC96FF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x000001F859FC3D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835501} normal block at 0x000001F859FC3CA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835490} normal block at 0x000001F859FC3C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x000001F859FC3F40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835448} normal block at 0x000001F85BCA7CD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x000001F85A01D250, 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) : {3835434} normal block at 0x000001F859FBD170, 8 bytes long.
 Data: <  &#246;Y&#248;   > 00 00 F6 59 F8 01 00 00 
{3834688} normal block at 0x000001F85A01CB00, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001F859FBD710, 8 bytes long.
 Data: < &#215;&#250;Y&#248;   > 20 D7 FA 59 F8 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F859FB0ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F859FB2470, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001F859FC5470, 16 bytes long.
 Data: <&#248;X&#252;Y&#248;           > F8 58 FC 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F859FC50B0, 16 bytes long.
 Data: <&#208;X&#252;Y&#248;           > D0 58 FC 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F859FC0CD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001F859FC4C00, 16 bytes long.
 Data: <&#168;X&#252;Y&#248;           > A8 58 FC 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F859FC5560, 16 bytes long.
 Data: < X&#252;Y&#248;           > 80 58 FC 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F859FC5060, 16 bytes long.
 Data: <XX&#252;Y&#248;           > 58 58 FC 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F859FC49D0, 16 bytes long.
 Data: <0X&#252;Y&#248;           > 30 58 FC 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F859FC3E60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001F859FC5380, 16 bytes long.
 Data: <X &#251;Y&#248;           > 58 07 FB 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F859FC0D90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001F859FC4660, 16 bytes long.
 Data: <0 &#251;Y&#248;           > 30 07 FB 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F859FC4700, 16 bytes long.
 Data: <  &#251;Y&#248;           > 08 07 FB 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F859FC5330, 16 bytes long.
 Data: <&#224; &#251;Y&#248;           > E0 06 FB 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F859FC5420, 16 bytes long.
 Data: <&#184; &#251;Y&#248;           > B8 06 FB 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F859FC4BB0, 16 bytes long.
 Data: <  &#251;Y&#248;           > 90 06 FB 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F859FC4A70, 16 bytes long.
 Data: <h &#251;Y&#248;           > 68 06 FB 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F859FC1390, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001F859FC5100, 16 bytes long.
 Data: <@ &#251;Y&#248;           > 40 06 FB 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F859FB0640, 320 bytes long.
 Data: < Q&#252;Y&#248;     &#252;Y&#248;   > 00 51 FC 59 F8 01 00 00 90 13 FC 59 F8 01 00 00 
{275} normal block at 0x000001F859FC4980, 16 bytes long.
 Data: < X&#252;Y&#248;           > 10 58 FC 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F859FC4FC0, 16 bytes long.
 Data: <&#232;W&#252;Y&#248;           > E8 57 FC 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F859FC1090, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001F859FC4DE0, 16 bytes long.
 Data: <&#192;W&#252;Y&#248;           > C0 57 FC 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F859FC0BB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001F859FC46B0, 16 bytes long.
 Data: < W&#252;Y&#248;           > 08 57 FC 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F859FC47A0, 16 bytes long.
 Data: <&#224;V&#252;Y&#248;           > E0 56 FC 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F859FC5010, 16 bytes long.
 Data: <&#184;V&#252;Y&#248;           > B8 56 FC 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F859FC4F70, 16 bytes long.
 Data: < V&#252;Y&#248;           > 90 56 FC 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F859FC53D0, 16 bytes long.
 Data: <hV&#252;Y&#248;           > 68 56 FC 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F859FC48E0, 16 bytes long.
 Data: <@V&#252;Y&#248;           > 40 56 FC 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F859FC4F20, 16 bytes long.
 Data: <p:&#252;Y&#248;           > 70 3A FC 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F859FC3A70, 40 bytes long.
 Data: < O&#252;Y&#248;   &#208;|&#202;[&#248;   > 20 4F FC 59 F8 01 00 00 D0 7C CA 5B F8 01 00 00 
{261} normal block at 0x000001F859FC4A20, 16 bytes long.
 Data: < V&#252;Y&#248;           > 20 56 FC 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F859FC5290, 16 bytes long.
 Data: <&#248;U&#252;Y&#248;           > F8 55 FC 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F859FC0C70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001F859FC4840, 16 bytes long.
 Data: <&#208;U&#252;Y&#248;           > D0 55 FC 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F859FC55D0, 992 bytes long.
 Data: <@H&#252;Y&#248;   p &#252;Y&#248;   > 40 48 FC 59 F8 01 00 00 70 0C FC 59 F8 01 00 00 
{93} normal block at 0x000001F859FC0AF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001F859FBDA80, 16 bytes long.
 Data: <&#240;&#210;&#250;Y&#248;           > F0 D2 FA 59 F8 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F859FAD2F0, 40 bytes long.
 Data: < &#218;&#251;Y&#248;   &#240; &#252;Y&#248;   > 80 DA FB 59 F8 01 00 00 F0 0A FC 59 F8 01 00 00 
{70} normal block at 0x000001F859FBDFD0, 16 bytes long.
 Data: < &#234;&&#222;&#247;           > 80 EA 26 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F859FBD120, 16 bytes long.
 Data: <@&#233;&&#222;&#247;           > 40 E9 26 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F859FBD800, 16 bytes long.
 Data: <&#248;W#&#222;&#247;           > F8 57 23 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F859FBD990, 16 bytes long.
 Data: <&#216;W#&#222;&#247;           > D8 57 23 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F859FBD3F0, 16 bytes long.
 Data: <P #&#222;&#247;           > 50 04 23 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F859FBDF80, 16 bytes long.
 Data: <0 #&#222;&#247;           > 30 04 23 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F859FBD3A0, 16 bytes long.
 Data: <&#224; #&#222;&#247;           > E0 02 23 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F859FBD350, 16 bytes long.
 Data: <  #&#222;&#247;           > 10 04 23 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F859FBDBC0, 16 bytes long.
 Data: <p #&#222;&#247;           > 70 04 23 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F859FBD210, 16 bytes long.
 Data: < &#192;!&#222;&#247;           > 18 C0 21 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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