Task 38600052

Name MCL1_A28_A25_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND1931_0
Workunit 31554844
Created 8 Apr 2026, 23:35:12 UTC
Sent 8 Apr 2026, 23:35:20 UTC
Report deadline 13 Apr 2026, 23:35:20 UTC
Received 9 Apr 2026, 4:09:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 552686
Run time 4 hours 9 min 9 sec
CPU time 4 hours 9 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,159.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 426.12 MB
Peak swap size 2.66 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:41:34 (44364): wrapper (7.9.26016): starting
09:41:34 (44364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A25_0.pdb
QB_A28_A25_0.xml
QB_A28_A25.inpcrd
QB_A28_A25_input.yaml
QB_A28_A25.pdb
QB_A28_A25.prmtop
QB_A28_A25_sys.xml
run.bat
run.sh
09:45:52 (44364): Library/usr/bin/tar.exe exited; CPU time 0.046875
09:45:52 (44364): 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 'E:\boincdata\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 'E:\boincdata\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
14:08:16 (44364): C:/Windows/system32/cmd.exe exited; CPU time 14949.859375
14:08:16 (44364): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 344025341 bytes.
Dumping objects ->
{3835256} normal block at 0x0000025BC8DA6610, 48 bytes long.
 Data: <PATH=E:\boincdat> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835245} normal block at 0x0000025BCB752700, 32 bytes long.
 Data: <HOME=E:\boincdat> 48 4F 4D 45 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835234} normal block at 0x0000025BCB751B00, 32 bytes long.
 Data: <TMP=E:\boincdata> 54 4D 50 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 61 
{3835223} normal block at 0x0000025BCB752640, 32 bytes long.
 Data: <TEMP=E:\boincdat> 54 45 4D 50 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835212} normal block at 0x0000025BCB7525E0, 32 bytes long.
 Data: <TMPDIR=E:\boincd> 54 4D 50 44 49 52 3D 45 3A 5C 62 6F 69 6E 63 64 
{3835181} normal block at 0x0000025BC8DA65A0, 48 bytes long.
 Data: <PATH=E:\boincdat> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
..\api\boinc_api.cpp(309) : {3835168} normal block at 0x0000025BC8D97570, 8 bytes long.
 Data: <   &#201;[   > 00 00 17 C9 5B 02 00 00 
{3833959} normal block at 0x0000025BC8D97020, 8 bytes long.
 Data: < jy&#203;[   > 20 6A 79 CB 5B 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000025BC8D92070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025BC8D93AD0, 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 0x0000025BC8DA6CB0, 16 bytes long.
 Data: <&#232;z&#218;&#200;[           > E8 7A DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025BC8DA6C10, 16 bytes long.
 Data: <&#192;z&#218;&#200;[           > C0 7A DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025BC8DA0D00, 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 0x0000025BC8DA6C60, 16 bytes long.
 Data: < z&#218;&#200;[           > 98 7A DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025BC8DA6B70, 16 bytes long.
 Data: <pz&#218;&#200;[           > 70 7A DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025BC8DA6A80, 16 bytes long.
 Data: <Hz&#218;&#200;[           > 48 7A DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025BC8DA7020, 16 bytes long.
 Data: < z&#218;&#200;[           > 20 7A DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025BC8DA6370, 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 0x0000025BC8DA7250, 16 bytes long.
 Data: <&#200;"&#218;&#200;[           > C8 22 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025BC8DA1360, 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 0x0000025BC8DA7200, 16 bytes long.
 Data: <&#160;"&#218;&#200;[           > A0 22 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025BC8DA7070, 16 bytes long.
 Data: <x"&#218;&#200;[           > 78 22 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025BC8DA7430, 16 bytes long.
 Data: <P"&#218;&#200;[           > 50 22 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025BC8DA69E0, 16 bytes long.
 Data: <("&#218;&#200;[           > 28 22 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025BC8DA7570, 16 bytes long.
 Data: < "&#218;&#200;[           > 00 22 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025BC8DA73E0, 16 bytes long.
 Data: <&#216;!&#218;&#200;[           > D8 21 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025BC8DA0D60, 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 0x0000025BC8DA7390, 16 bytes long.
 Data: <&#176;!&#218;&#200;[           > B0 21 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025BC8DA21B0, 320 bytes long.
 Data: < s&#218;&#200;[   ` &#218;&#200;[   > 90 73 DA C8 5B 02 00 00 60 0D DA C8 5B 02 00 00 
{275} normal block at 0x0000025BC8DA6F30, 16 bytes long.
 Data: < z&#218;&#200;[           > 00 7A DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025BC8DA6BC0, 16 bytes long.
 Data: <&#216;y&#218;&#200;[           > D8 79 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025BC8DA10C0, 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 0x0000025BC8DA6E90, 16 bytes long.
 Data: <&#176;y&#218;&#200;[           > B0 79 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025BC8DA0E80, 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 0x0000025BC8DA6EE0, 16 bytes long.
 Data: <&#248;x&#218;&#200;[           > F8 78 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025BC8DA6AD0, 16 bytes long.
 Data: <&#208;x&#218;&#200;[           > D0 78 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025BC8DA6990, 16 bytes long.
 Data: <&#168;x&#218;&#200;[           > A8 78 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025BC8DA7340, 16 bytes long.
 Data: < x&#218;&#200;[           > 80 78 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025BC8DA70C0, 16 bytes long.
 Data: <Xx&#218;&#200;[           > 58 78 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025BC8DA75C0, 16 bytes long.
 Data: <0x&#218;&#200;[           > 30 78 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025BC8DA71B0, 16 bytes long.
 Data: < b&#218;&#200;[           > 20 62 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025BC8DA6220, 40 bytes long.
 Data: <&#176;q&#218;&#200;[   &#160;e&#218;&#200;[   > B0 71 DA C8 5B 02 00 00 A0 65 DA C8 5B 02 00 00 
{261} normal block at 0x0000025BC8DA68F0, 16 bytes long.
 Data: < x&#218;&#200;[           > 10 78 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025BC8DA74D0, 16 bytes long.
 Data: <&#232;w&#218;&#200;[           > E8 77 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025BC8DA15A0, 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 0x0000025BC8DA6E40, 16 bytes long.
 Data: <&#192;w&#218;&#200;[           > C0 77 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025BC8DA77C0, 992 bytes long.
 Data: <@n&#218;&#200;[   &#160; &#218;&#200;[   > 40 6E DA C8 5B 02 00 00 A0 15 DA C8 5B 02 00 00 
{93} normal block at 0x0000025BC8DA0C40, 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 0x0000025BC8D967B0, 16 bytes long.
 Data: <@a&#218;&#200;[           > 40 61 DA C8 5B 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000025BC8DA6140, 40 bytes long.
 Data: <&#176;g&#217;&#200;[   @ &#218;&#200;[   > B0 67 D9 C8 5B 02 00 00 40 0C DA C8 5B 02 00 00 
{70} normal block at 0x0000025BC8D96B70, 16 bytes long.
 Data: < &#234;: &#246;           > 80 EA 3A 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025BC8D968A0, 16 bytes long.
 Data: <@&#233;: &#246;           > 40 E9 3A 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025BC8D97160, 16 bytes long.
 Data: <&#248;W7 &#246;           > F8 57 37 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025BC8D96E90, 16 bytes long.
 Data: <&#216;W7 &#246;           > D8 57 37 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025BC8D96FD0, 16 bytes long.
 Data: <P 7 &#246;           > 50 04 37 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025BC8D974D0, 16 bytes long.
 Data: <0 7 &#246;           > 30 04 37 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025BC8D975C0, 16 bytes long.
 Data: <&#224; 7 &#246;           > E0 02 37 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025BC8D97480, 16 bytes long.
 Data: <  7 &#246;           > 10 04 37 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025BC8D97430, 16 bytes long.
 Data: <p 7 &#246;           > 70 04 37 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025BC8D97390, 16 bytes long.
 Data: < &#192;5 &#246;           > 18 C0 35 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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