Task 38601650

Name MCL1_A01_A24_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND1366_0
Workunit 31556174
Created 9 Apr 2026, 16:01:04 UTC
Sent 9 Apr 2026, 16:01:15 UTC
Report deadline 14 Apr 2026, 16:01:15 UTC
Received 9 Apr 2026, 22:19:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643627
Run time 1 hours 57 min 9 sec
CPU time 1 hours 51 min 37 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 516.08 MB
Peak swap size 12.84 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:15:54 (105952): wrapper (7.9.26016): starting
15:15:54 (105952): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A24_0.pdb
QB_A01_A24_0.xml
QB_A01_A24.inpcrd
QB_A01_A24_input.yaml
QB_A01_A24.pdb
QB_A01_A24.prmtop
QB_A01_A24_sys.xml
run.bat
run.sh
15:15:55 (105952): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:15:55 (105952): 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
17:12:10 (105952): C:/Windows/system32/cmd.exe exited; CPU time 6697.531250
17:12:10 (105952): 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: 148177363 bytes.
Dumping objects ->
{3835491} normal block at 0x000002DFFDFF4E20, 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 0x000002DFFDFF4DB0, 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 0x000002DFFDFF53D0, 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 0x000002DFFDFF5360, 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 0x000002DFFDFF52F0, 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 0x000002DFFFD659B0, 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 0x000002DFFDFEE110, 8 bytes long.
 Data: <  &#251;&#253;&#223;   > 00 00 FB FD DF 02 00 00 
{3833963} normal block at 0x000002DFFDFED490, 8 bytes long.
 Data: < &#234;&#199;&#255;&#223;   > 00 EA C7 FF DF 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002DFFDFE1B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002DFFDFDED80, 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 0x000002DFFDFF5AE0, 16 bytes long.
 Data: <8l&#255;&#253;&#223;           > 38 6C FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002DFFDFF5CC0, 16 bytes long.
 Data: < l&#255;&#253;&#223;           > 10 6C FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002DFFDFF02D0, 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 0x000002DFFDFF68A0, 16 bytes long.
 Data: <&#232;k&#255;&#253;&#223;           > E8 6B FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002DFFDFF5F90, 16 bytes long.
 Data: <&#192;k&#255;&#253;&#223;           > C0 6B FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002DFFDFF6120, 16 bytes long.
 Data: < k&#255;&#253;&#223;           > 98 6B FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002DFFDFF62B0, 16 bytes long.
 Data: <pk&#255;&#253;&#223;           > 70 6B FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002DFFDFF5440, 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 0x000002DFFDFF5C70, 16 bytes long.
 Data: <&#216;K&#255;&#253;&#223;           > D8 4B FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002DFFDFEFC10, 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 0x000002DFFDFF6850, 16 bytes long.
 Data: <&#176;K&#255;&#253;&#223;           > B0 4B FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002DFFDFF5EA0, 16 bytes long.
 Data: < K&#255;&#253;&#223;           > 88 4B FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002DFFDFF6260, 16 bytes long.
 Data: <`K&#255;&#253;&#223;           > 60 4B FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002DFFDFF60D0, 16 bytes long.
 Data: <8K&#255;&#253;&#223;           > 38 4B FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002DFFDFF5F40, 16 bytes long.
 Data: < K&#255;&#253;&#223;           > 10 4B FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002DFFDFF5C20, 16 bytes long.
 Data: <&#232;J&#255;&#253;&#223;           > E8 4A FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002DFFDFEFF70, 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 0x000002DFFDFF6080, 16 bytes long.
 Data: <&#192;J&#255;&#253;&#223;           > C0 4A FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002DFFDFF4AC0, 320 bytes long.
 Data: < `&#255;&#253;&#223;   p&#255;&#254;&#253;&#223;   > 80 60 FF FD DF 02 00 00 70 FF FE FD DF 02 00 00 
{277} normal block at 0x000002DFFDFF65D0, 16 bytes long.
 Data: <Pk&#255;&#253;&#223;           > 50 6B FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002DFFDFF6800, 16 bytes long.
 Data: <(k&#255;&#253;&#223;           > 28 6B FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002DFFDFEF850, 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 0x000002DFFDFF5A90, 16 bytes long.
 Data: < k&#255;&#253;&#223;           > 00 6B FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002DFFDFF0210, 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 0x000002DFFDFF67B0, 16 bytes long.
 Data: <Hj&#255;&#253;&#223;           > 48 6A FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002DFFDFF5EF0, 16 bytes long.
 Data: < j&#255;&#253;&#223;           > 20 6A FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002DFFDFF5BD0, 16 bytes long.
 Data: <&#248;i&#255;&#253;&#223;           > F8 69 FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002DFFDFF5FE0, 16 bytes long.
 Data: <&#208;i&#255;&#253;&#223;           > D0 69 FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002DFFDFF5A40, 16 bytes long.
 Data: <&#168;i&#255;&#253;&#223;           > A8 69 FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002DFFDFF5D60, 16 bytes long.
 Data: < i&#255;&#253;&#223;           > 80 69 FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002DFFDFF6300, 16 bytes long.
 Data: < N&#255;&#253;&#223;           > 90 4E FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002DFFDFF4E90, 40 bytes long.
 Data: < c&#255;&#253;&#223;   &#176;Y&#214;&#255;&#223;   > 00 63 FF FD DF 02 00 00 B0 59 D6 FF DF 02 00 00 
{263} normal block at 0x000002DFFDFF5B30, 16 bytes long.
 Data: <`i&#255;&#253;&#223;           > 60 69 FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002DFFDFF5E50, 16 bytes long.
 Data: <8i&#255;&#253;&#223;           > 38 69 FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002DFFDFEFBB0, 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 0x000002DFFDFF6210, 16 bytes long.
 Data: < i&#255;&#253;&#223;           > 10 69 FF FD DF 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002DFFDFF6910, 992 bytes long.
 Data: < b&#255;&#253;&#223;   &#176;&#251;&#254;&#253;&#223;   > 10 62 FF FD DF 02 00 00 B0 FB FE FD DF 02 00 00 
{95} normal block at 0x000002DFFDFEFEB0, 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 0x000002DFFDFEDA30, 16 bytes long.
 Data: < &#203;&#253;&#253;&#223;           > 10 CB FD FD DF 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002DFFDFDCB10, 40 bytes long.
 Data: <0&#218;&#254;&#253;&#223;   &#176;&#254;&#254;&#253;&#223;   > 30 DA FE FD DF 02 00 00 B0 FE FE FD DF 02 00 00 
{72} normal block at 0x000002DFFDFED760, 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 0x000002DFFDFEE1B0, 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 0x000002DFFDFEDF80, 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 0x000002DFFDFEE390, 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 0x000002DFFDFEE340, 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 0x000002DFFDFEDBC0, 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 0x000002DFFDFEDC10, 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 0x000002DFFDFED5D0, 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 0x000002DFFDFEDAD0, 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 0x000002DFFDFEE250, 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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