Task 38599348

Name MCL1_A37_A11_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND0755_0
Workunit 31554281
Created 8 Apr 2026, 17:10:22 UTC
Sent 8 Apr 2026, 17:10:26 UTC
Report deadline 13 Apr 2026, 17:10:26 UTC
Received 8 Apr 2026, 21:49:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 577462
Run time 4 hours 20 min 6 sec
CPU time 3 hours 46 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,884.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 429.24 MB
Peak swap size 1.93 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:31:19 (16072): wrapper (7.9.26016): starting
19:31:19 (16072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A11_0.pdb
QB_A37_A11_0.xml
QB_A37_A11.inpcrd
QB_A37_A11_input.yaml
QB_A37_A11.pdb
QB_A37_A11.prmtop
QB_A37_A11_sys.xml
run.bat
run.sh
19:31:21 (16072): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:31:21 (16072): 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\2\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\2\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
23:49:11 (16072): C:/Windows/system32/cmd.exe exited; CPU time 13568.921875
23:49:11 (16072): 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: 225828313 bytes.
Dumping objects ->
{3835251} normal block at 0x000002158AE41410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000002158AE414F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000002158AE413A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000002158AE41640, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000002158AE40D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000002158AEEB650, 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) : {3835162} normal block at 0x00000215894568E0, 8 bytes long.
 Data: <  &#208;&#138;    > 00 00 D0 8A 15 02 00 00 
{3833951} normal block at 0x00000215894567A0, 8 bytes long.
 Data: <&#224;G&#253;&#138;    > E0 47 FD 8A 15 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000021589461140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002158944AAF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000021589462770, 16 bytes long.
 Data: <x7F&#137;            > 78 37 46 89 15 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021589462090, 16 bytes long.
 Data: <P7F&#137;            > 50 37 46 89 15 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002158945CE20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000215894625E0, 16 bytes long.
 Data: <(7F&#137;            > 28 37 46 89 15 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021589462EF0, 16 bytes long.
 Data: < 7F&#137;            > 00 37 46 89 15 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021589462EA0, 16 bytes long.
 Data: <&#216;6F&#137;            > D8 36 46 89 15 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021589462C20, 16 bytes long.
 Data: <&#176;6F&#137;            > B0 36 46 89 15 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002158945B120, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000021589462B80, 16 bytes long.
 Data: <X&#197;E&#137;            > 58 C5 45 89 15 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002158945D480, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000021589462D60, 16 bytes long.
 Data: <0&#197;E&#137;            > 30 C5 45 89 15 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021589462590, 16 bytes long.
 Data: < &#197;E&#137;            > 08 C5 45 89 15 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021589462540, 16 bytes long.
 Data: <&#224;&#196;E&#137;            > E0 C4 45 89 15 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021589462A40, 16 bytes long.
 Data: <&#184;&#196;E&#137;            > B8 C4 45 89 15 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021589462CC0, 16 bytes long.
 Data: < &#196;E&#137;            > 90 C4 45 89 15 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000215894624F0, 16 bytes long.
 Data: <h&#196;E&#137;            > 68 C4 45 89 15 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002158945D420, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000021589462310, 16 bytes long.
 Data: <@&#196;E&#137;            > 40 C4 45 89 15 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002158945C440, 320 bytes long.
 Data: < #F&#137;     &#212;E&#137;    > 10 23 46 89 15 02 00 00 20 D4 45 89 15 02 00 00 
{271} normal block at 0x0000021589462180, 16 bytes long.
 Data: < 6F&#137;            > 90 36 46 89 15 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021589462BD0, 16 bytes long.
 Data: <h6F&#137;            > 68 36 46 89 15 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002158945CBE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000021589462FE0, 16 bytes long.
 Data: <@6F&#137;            > 40 36 46 89 15 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002158945D180, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000021589462450, 16 bytes long.
 Data: < 5F&#137;            > 88 35 46 89 15 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000215894623B0, 16 bytes long.
 Data: <`5F&#137;            > 60 35 46 89 15 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000215894629A0, 16 bytes long.
 Data: <85F&#137;            > 38 35 46 89 15 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000215894624A0, 16 bytes long.
 Data: < 5F&#137;            > 10 35 46 89 15 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000215894622C0, 16 bytes long.
 Data: <&#232;4F&#137;            > E8 34 46 89 15 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021589462DB0, 16 bytes long.
 Data: <&#192;4F&#137;            > C0 34 46 89 15 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021589462B30, 16 bytes long.
 Data: < &#181;E&#137;            > 80 B5 45 89 15 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002158945B580, 40 bytes long.
 Data: <0+F&#137;    P&#182;&#238;&#138;    > 30 2B 46 89 15 02 00 00 50 B6 EE 8A 15 02 00 00 
{257} normal block at 0x00000215894628B0, 16 bytes long.
 Data: <&#160;4F&#137;            > A0 34 46 89 15 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021589462270, 16 bytes long.
 Data: <x4F&#137;            > 78 34 46 89 15 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002158945C8E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000021589462E00, 16 bytes long.
 Data: <P4F&#137;            > 50 34 46 89 15 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000021589463450, 992 bytes long.
 Data: < .F&#137;    &#224;&#200;E&#137;    > 00 2E 46 89 15 02 00 00 E0 C8 45 89 15 02 00 00 
{89} normal block at 0x000002158945D060, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000021589456B60, 16 bytes long.
 Data: <&#176;&#183;E&#137;            > B0 B7 45 89 15 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002158945B7B0, 40 bytes long.
 Data: <`kE&#137;    `&#208;E&#137;    > 60 6B 45 89 15 02 00 00 60 D0 45 89 15 02 00 00 
{66} normal block at 0x0000021589457010, 16 bytes long.
 Data: < &#234;*&#186;&#247;           > 80 EA 2A BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021589456890, 16 bytes long.
 Data: <@&#233;*&#186;&#247;           > 40 E9 2A BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021589456D40, 16 bytes long.
 Data: <&#248;W'&#186;&#247;           > F8 57 27 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021589456B10, 16 bytes long.
 Data: <&#216;W'&#186;&#247;           > D8 57 27 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021589456840, 16 bytes long.
 Data: <P '&#186;&#247;           > 50 04 27 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021589456F70, 16 bytes long.
 Data: <0 '&#186;&#247;           > 30 04 27 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021589456700, 16 bytes long.
 Data: <&#224; '&#186;&#247;           > E0 02 27 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021589456AC0, 16 bytes long.
 Data: <  '&#186;&#247;           > 10 04 27 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021589456D90, 16 bytes long.
 Data: <p '&#186;&#247;           > 70 04 27 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021589456610, 16 bytes long.
 Data: < &#192;%&#186;&#247;           > 18 C0 25 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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