Task 38602614

Name MCL1_A08_A10_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND4588_0
Workunit 31556996
Created 10 Apr 2026, 4:36:52 UTC
Sent 10 Apr 2026, 4:36:56 UTC
Report deadline 15 Apr 2026, 4:36:56 UTC
Received 10 Apr 2026, 8:58:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643627
Run time 1 hours 48 min 35 sec
CPU time 1 hours 43 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,076.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 539.09 MB
Peak swap size 12.87 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:04:00 (108600): wrapper (7.9.26016): starting
02:04:00 (108600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
02:04:01 (108600): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:04:01 (108600): 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\24\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\24\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
03:51:43 (108600): C:/Windows/system32/cmd.exe exited; CPU time 6219.296875
03:51:43 (108600): 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: 136462261 bytes.
Dumping objects ->
{3835491} normal block at 0x0000023DDEC66AA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000023DDEC66410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x0000023DDEC66A30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835458} normal block at 0x0000023DDEC66800, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835447} normal block at 0x0000023DDEC666B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835416} normal block at 0x0000023DE0A59550, 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) : {3835403} normal block at 0x0000023DDEC5DA20, 8 bytes long.
 Data: <  &#190;&#222;=   > 00 00 BE DE 3D 02 00 00 
{3833963} normal block at 0x0000023DDEC5DDE0, 8 bytes long.
 Data: <&#240;S&#171;&#224;=   > F0 53 AB E0 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000023DDEC51330, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023DDEC52690, 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 0x0000023DDEC66C70, 16 bytes long.
 Data: <  &#198;&#222;=           > 08 7F C6 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023DDEC67A30, 16 bytes long.
 Data: <&#224;~&#198;&#222;=           > E0 7E C6 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023DDEC5FFF0, 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 0x0000023DDEC678A0, 16 bytes long.
 Data: <&#184;~&#198;&#222;=           > B8 7E C6 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023DDEC679E0, 16 bytes long.
 Data: < ~&#198;&#222;=           > 90 7E C6 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023DDEC67490, 16 bytes long.
 Data: <h~&#198;&#222;=           > 68 7E C6 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023DDEC678F0, 16 bytes long.
 Data: <@~&#198;&#222;=           > 40 7E C6 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023DDEC66870, 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 0x0000023DDEC67120, 16 bytes long.
 Data: <&#184; &#197;&#222;=           > B8 0B C5 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023DDEC5FB10, 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 0x0000023DDEC67710, 16 bytes long.
 Data: <  &#197;&#222;=           > 90 0B C5 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023DDEC67760, 16 bytes long.
 Data: <h &#197;&#222;=           > 68 0B C5 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023DDEC670D0, 16 bytes long.
 Data: <@ &#197;&#222;=           > 40 0B C5 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023DDEC67670, 16 bytes long.
 Data: <  &#197;&#222;=           > 18 0B C5 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023DDEC66D60, 16 bytes long.
 Data: <&#240; &#197;&#222;=           > F0 0A C5 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023DDEC66FE0, 16 bytes long.
 Data: <&#200; &#197;&#222;=           > C8 0A C5 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023DDEC60110, 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 0x0000023DDEC66F90, 16 bytes long.
 Data: <&#160; &#197;&#222;=           > A0 0A C5 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023DDEC50AA0, 320 bytes long.
 Data: < o&#198;&#222;=     &#198;&#222;=   > 90 6F C6 DE 3D 02 00 00 10 01 C6 DE 3D 02 00 00 
{277} normal block at 0x0000023DDEC67210, 16 bytes long.
 Data: < ~&#198;&#222;=           > 20 7E C6 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023DDEC66EF0, 16 bytes long.
 Data: <&#248;}&#198;&#222;=           > F8 7D C6 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023DDEC60170, 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 0x0000023DDEC66DB0, 16 bytes long.
 Data: <&#208;}&#198;&#222;=           > D0 7D C6 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023DDEC607D0, 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 0x0000023DDEC67440, 16 bytes long.
 Data: < }&#198;&#222;=           > 18 7D C6 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023DDEC66E50, 16 bytes long.
 Data: <&#240;|&#198;&#222;=           > F0 7C C6 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023DDEC66F40, 16 bytes long.
 Data: <&#200;|&#198;&#222;=           > C8 7C C6 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023DDEC66EA0, 16 bytes long.
 Data: <&#160;|&#198;&#222;=           > A0 7C C6 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023DDEC67620, 16 bytes long.
 Data: <x|&#198;&#222;=           > 78 7C C6 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023DDEC673F0, 16 bytes long.
 Data: <P|&#198;&#222;=           > 50 7C C6 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023DDEC67080, 16 bytes long.
 Data: <&#240;d&#198;&#222;=           > F0 64 C6 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023DDEC664F0, 40 bytes long.
 Data: < p&#198;&#222;=   P&#149;&#165;&#224;=   > 80 70 C6 DE 3D 02 00 00 50 95 A5 E0 3D 02 00 00 
{263} normal block at 0x0000023DDEC671C0, 16 bytes long.
 Data: <0|&#198;&#222;=           > 30 7C C6 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023DDEC67B20, 16 bytes long.
 Data: < |&#198;&#222;=           > 08 7C C6 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023DDEC60230, 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 0x0000023DDEC67940, 16 bytes long.
 Data: <&#224;{&#198;&#222;=           > E0 7B C6 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023DDEC67BE0, 992 bytes long.
 Data: <@y&#198;&#222;=   0 &#198;&#222;=   > 40 79 C6 DE 3D 02 00 00 30 02 C6 DE 3D 02 00 00 
{95} normal block at 0x0000023DDEC5FA50, 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 0x0000023DDEC5D700, 16 bytes long.
 Data: <&#192;,&#197;&#222;=           > C0 2C C5 DE 3D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000023DDEC52CC0, 40 bytes long.
 Data: < &#215;&#197;&#222;=   P&#250;&#197;&#222;=   > 00 D7 C5 DE 3D 02 00 00 50 FA C5 DE 3D 02 00 00 
{72} normal block at 0x0000023DDEC5E420, 16 bytes long.
 Data: < &#234;Sn&#246;           > 80 EA 53 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023DDEC5E4C0, 16 bytes long.
 Data: <@&#233;Sn&#246;           > 40 E9 53 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023DDEC5DFC0, 16 bytes long.
 Data: <&#248;WPn&#246;           > F8 57 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023DDEC5E060, 16 bytes long.
 Data: <&#216;WPn&#246;           > D8 57 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023DDEC5D9D0, 16 bytes long.
 Data: <P Pn&#246;           > 50 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023DDEC5D980, 16 bytes long.
 Data: <0 Pn&#246;           > 30 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023DDEC5D930, 16 bytes long.
 Data: <&#224; Pn&#246;           > E0 02 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023DDEC5D840, 16 bytes long.
 Data: <  Pn&#246;           > 10 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023DDEC5DF70, 16 bytes long.
 Data: <p Pn&#246;           > 70 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023DDEC5E100, 16 bytes long.
 Data: < &#192;Nn&#246;           > 18 C0 4E 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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