Task 38599766

Name MCL1_A08_A06_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND3139_0
Workunit 31554615
Created 8 Apr 2026, 20:54:27 UTC
Sent 8 Apr 2026, 20:54:30 UTC
Report deadline 13 Apr 2026, 20:54:30 UTC
Received 8 Apr 2026, 23:35:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 2 hours 30 min 4 sec
CPU time 2 hours 30 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 427.61 MB
Peak swap size 6.60 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:09:37 (9020): wrapper (7.9.26016): starting
23:09:37 (9020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
23:09:39 (9020): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:09:39 (9020): 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
01:34:33 (9020): C:/Windows/system32/cmd.exe exited; CPU time 9004.328125
01:34:33 (9020): 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: 101049683 bytes.
Dumping objects ->
{3835219} normal block at 0x00000254A6DE0CA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x00000254A6DE1330, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x00000254A6DE08B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x00000254A6DE1170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x00000254A6DE0BC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x00000254A6E8C700, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x00000254A6E64630, 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) : {3835130} normal block at 0x00000254A53678D0, 8 bytes long.
 Data: <  3&#165;T   > 00 00 33 A5 54 02 00 00 
{3834530} normal block at 0x00000254A6E643C0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000254A5367A60, 8 bytes long.
 Data: <  &#247;&#166;T   > 10 88 F7 A6 54 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000254A5370D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000254A5355DD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000254A5372920, 16 bytes long.
 Data: <&#216;57&#165;T           > D8 35 37 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000254A53728D0, 16 bytes long.
 Data: <&#176;57&#165;T           > B0 35 37 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000254A536DF90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000254A5372600, 16 bytes long.
 Data: < 57&#165;T           > 88 35 37 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000254A5372510, 16 bytes long.
 Data: <`57&#165;T           > 60 35 37 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000254A5372790, 16 bytes long.
 Data: <857&#165;T           > 38 35 37 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000254A53723D0, 16 bytes long.
 Data: < 57&#165;T           > 10 35 37 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000254A536C250, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000254A5372560, 16 bytes long.
 Data: <&#184;&#207;6&#165;T           > B8 CF 36 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000254A536D8D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000254A5372740, 16 bytes long.
 Data: < &#207;6&#165;T           > 90 CF 36 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000254A5372AB0, 16 bytes long.
 Data: <h&#207;6&#165;T           > 68 CF 36 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000254A5372BA0, 16 bytes long.
 Data: <@&#207;6&#165;T           > 40 CF 36 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000254A5371D40, 16 bytes long.
 Data: < &#207;6&#165;T           > 18 CF 36 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000254A5371ED0, 16 bytes long.
 Data: <&#240;&#206;6&#165;T           > F0 CE 36 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000254A53721A0, 16 bytes long.
 Data: <&#200;&#206;6&#165;T           > C8 CE 36 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000254A536DAB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000254A5371F20, 16 bytes long.
 Data: <&#160;&#206;6&#165;T           > A0 CE 36 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000254A536CEA0, 320 bytes long.
 Data: <  7&#165;T   &#176;&#218;6&#165;T   > 20 1F 37 A5 54 02 00 00 B0 DA 36 A5 54 02 00 00 
{268} normal block at 0x00000254A5372100, 16 bytes long.
 Data: <&#240;47&#165;T           > F0 34 37 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000254A5372380, 16 bytes long.
 Data: <&#200;47&#165;T           > C8 34 37 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000254A536D570, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000254A5371E30, 16 bytes long.
 Data: <&#160;47&#165;T           > A0 34 37 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000254A536D870, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000254A5372420, 16 bytes long.
 Data: <&#232;37&#165;T           > E8 33 37 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000254A53720B0, 16 bytes long.
 Data: <&#192;37&#165;T           > C0 33 37 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000254A5372010, 16 bytes long.
 Data: < 37&#165;T           > 98 33 37 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000254A5372A60, 16 bytes long.
 Data: <p37&#165;T           > 70 33 37 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000254A5372240, 16 bytes long.
 Data: <H37&#165;T           > 48 33 37 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000254A5372BF0, 16 bytes long.
 Data: < 37&#165;T           > 20 33 37 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000254A5371DE0, 16 bytes long.
 Data: <&#192;&#194;6&#165;T           > C0 C2 36 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000254A536C2C0, 40 bytes long.
 Data: <&#224; 7&#165;T    &#199;&#232;&#166;T   > E0 1D 37 A5 54 02 00 00 00 C7 E8 A6 54 02 00 00 
{254} normal block at 0x00000254A5372330, 16 bytes long.
 Data: < 37&#165;T           > 00 33 37 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000254A5372470, 16 bytes long.
 Data: <&#216;27&#165;T           > D8 32 37 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000254A536D210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000254A5372650, 16 bytes long.
 Data: <&#176;27&#165;T           > B0 32 37 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000254A53732B0, 992 bytes long.
 Data: <P&7&#165;T    &#210;6&#165;T   > 50 26 37 A5 54 02 00 00 10 D2 36 A5 54 02 00 00 
{86} normal block at 0x00000254A536D630, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000254A5367880, 16 bytes long.
 Data: <&#224;&#193;6&#165;T           > E0 C1 36 A5 54 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000254A536C1E0, 40 bytes long.
 Data: < x6&#165;T   0&#214;6&#165;T   > 80 78 36 A5 54 02 00 00 30 D6 36 A5 54 02 00 00 
{63} normal block at 0x00000254A53677E0, 16 bytes long.
 Data: < &#234;L&#228;&#247;           > 80 EA 4C E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000254A5367600, 16 bytes long.
 Data: <@&#233;L&#228;&#247;           > 40 E9 4C E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000254A5367060, 16 bytes long.
 Data: <&#248;WI&#228;&#247;           > F8 57 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000254A5367830, 16 bytes long.
 Data: <&#216;WI&#228;&#247;           > D8 57 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000254A53679C0, 16 bytes long.
 Data: <P I&#228;&#247;           > 50 04 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000254A53675B0, 16 bytes long.
 Data: <0 I&#228;&#247;           > 30 04 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000254A5367D30, 16 bytes long.
 Data: <&#224; I&#228;&#247;           > E0 02 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000254A5367790, 16 bytes long.
 Data: <  I&#228;&#247;           > 10 04 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000254A5367CE0, 16 bytes long.
 Data: <p I&#228;&#247;           > 70 04 49 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000254A5367290, 16 bytes long.
 Data: < &#192;G&#228;&#247;           > 18 C0 47 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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