Task 38606135

Name MCL1_A08_A06_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND5237_0
Workunit 31559945
Created 14 Apr 2026, 7:44:43 UTC
Sent 14 Apr 2026, 7:44:46 UTC
Report deadline 19 Apr 2026, 7:44:46 UTC
Received 14 Apr 2026, 18:12:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628139
Run time 3 hours 22 min 16 sec
CPU time 2 hours 42 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,066.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 448.13 MB
Peak swap size 4.98 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:50:33 (11432): wrapper (7.9.26016): starting
17:50:33 (11432): 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
17:50:34 (11432): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:50:34 (11432): 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
21:12:08 (11432): C:/Windows/system32/cmd.exe exited; CPU time 9768.125000
21:12:08 (11432): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 155642827 bytes.
Dumping objects ->
{3835603} normal block at 0x000001D5A2ADD650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835592} normal block at 0x000001D5A2ADD500, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835581} normal block at 0x000001D5A0E851B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835570} normal block at 0x000001D5A0E850D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000001D5A0E84FF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835528} normal block at 0x000001D5A2B2A080, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835517} normal block at 0x000001D5A2B3EB50, 102 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) : {3835514} normal block at 0x000001D5A0E7D930, 8 bytes long.
 Data: <  &#228;&#160;&#213;   > 00 00 E4 A0 D5 01 00 00 
{3834714} normal block at 0x000001D5A2B3ED60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001D5A0E7D520, 8 bytes long.
 Data: <p&#216;&#230;&#160;&#213;   > 70 D8 E6 A0 D5 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D5A0E71520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D5A0E71C30, 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 0x000001D5A0E864C0, 16 bytes long.
 Data: < j&#232;&#160;&#213;           > 88 6A E8 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D5A0E86650, 16 bytes long.
 Data: <`j&#232;&#160;&#213;           > 60 6A E8 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D5A0E81790, 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 0x000001D5A0E85F20, 16 bytes long.
 Data: <8j&#232;&#160;&#213;           > 38 6A E8 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D5A0E85AC0, 16 bytes long.
 Data: < j&#232;&#160;&#213;           > 10 6A E8 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D5A0E85A20, 16 bytes long.
 Data: <&#232;i&#232;&#160;&#213;           > E8 69 E8 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D5A0E85CA0, 16 bytes long.
 Data: <&#192;i&#232;&#160;&#213;           > C0 69 E8 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D5A0E84C70, 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 0x000001D5A0E86010, 16 bytes long.
 Data: <&#200;*&#231;&#160;&#213;           > C8 2A E7 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D5A0E81190, 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 0x000001D5A0E85D90, 16 bytes long.
 Data: <&#160;*&#231;&#160;&#213;           > A0 2A E7 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D5A0E85C50, 16 bytes long.
 Data: <x*&#231;&#160;&#213;           > 78 2A E7 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D5A0E865B0, 16 bytes long.
 Data: <P*&#231;&#160;&#213;           > 50 2A E7 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D5A0E858E0, 16 bytes long.
 Data: <(*&#231;&#160;&#213;           > 28 2A E7 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D5A0E85ED0, 16 bytes long.
 Data: < *&#231;&#160;&#213;           > 00 2A E7 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D5A0E85CF0, 16 bytes long.
 Data: <&#216;)&#231;&#160;&#213;           > D8 29 E7 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D5A0E816D0, 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 0x000001D5A0E85840, 16 bytes long.
 Data: <&#176;)&#231;&#160;&#213;           > B0 29 E7 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D5A0E729B0, 320 bytes long.
 Data: <@X&#232;&#160;&#213;   &#208; &#232;&#160;&#213;   > 40 58 E8 A0 D5 01 00 00 D0 16 E8 A0 D5 01 00 00 
{275} normal block at 0x000001D5A0E857F0, 16 bytes long.
 Data: <&#160;i&#232;&#160;&#213;           > A0 69 E8 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D5A0E861F0, 16 bytes long.
 Data: <xi&#232;&#160;&#213;           > 78 69 E8 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D5A0E81850, 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 0x000001D5A0E863D0, 16 bytes long.
 Data: <Pi&#232;&#160;&#213;           > 50 69 E8 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D5A0E818B0, 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 0x000001D5A0E859D0, 16 bytes long.
 Data: < h&#232;&#160;&#213;           > 98 68 E8 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D5A0E85FC0, 16 bytes long.
 Data: <ph&#232;&#160;&#213;           > 70 68 E8 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D5A0E85F70, 16 bytes long.
 Data: <Hh&#232;&#160;&#213;           > 48 68 E8 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D5A0E86380, 16 bytes long.
 Data: < h&#232;&#160;&#213;           > 20 68 E8 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D5A0E857A0, 16 bytes long.
 Data: <&#248;g&#232;&#160;&#213;           > F8 67 E8 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D5A0E860B0, 16 bytes long.
 Data: <&#208;g&#232;&#160;&#213;           > D0 67 E8 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D5A0E86060, 16 bytes long.
 Data: <&#192;M&#232;&#160;&#213;           > C0 4D E8 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D5A0E84DC0, 40 bytes long.
 Data: <``&#232;&#160;&#213;    &#160;&#178;&#162;&#213;   > 60 60 E8 A0 D5 01 00 00 80 A0 B2 A2 D5 01 00 00 
{261} normal block at 0x000001D5A0E861A0, 16 bytes long.
 Data: <&#176;g&#232;&#160;&#213;           > B0 67 E8 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D5A0E85980, 16 bytes long.
 Data: < g&#232;&#160;&#213;           > 88 67 E8 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D5A0E81070, 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 0x000001D5A0E85890, 16 bytes long.
 Data: <`g&#232;&#160;&#213;           > 60 67 E8 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D5A0E86760, 992 bytes long.
 Data: < X&#232;&#160;&#213;   p &#232;&#160;&#213;   > 90 58 E8 A0 D5 01 00 00 70 10 E8 A0 D5 01 00 00 
{93} normal block at 0x000001D5A0E812B0, 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 0x000001D5A0E7D7A0, 16 bytes long.
 Data: <&#176;&#239;&#230;&#160;&#213;           > B0 EF E6 A0 D5 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D5A0E6EFB0, 40 bytes long.
 Data: <&#160;&#215;&#231;&#160;&#213;   &#176; &#232;&#160;&#213;   > A0 D7 E7 A0 D5 01 00 00 B0 12 E8 A0 D5 01 00 00 
{70} normal block at 0x000001D5A0E7DDE0, 16 bytes long.
 Data: < &#234;&#255;p&#247;           > 80 EA FF 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D5A0E7DFC0, 16 bytes long.
 Data: <@&#233;&#255;p&#247;           > 40 E9 FF 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D5A0E7DB10, 16 bytes long.
 Data: <&#248;W&#252;p&#247;           > F8 57 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D5A0E7D890, 16 bytes long.
 Data: <&#216;W&#252;p&#247;           > D8 57 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D5A0E7D430, 16 bytes long.
 Data: <P &#252;p&#247;           > 50 04 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D5A0E7D390, 16 bytes long.
 Data: <0 &#252;p&#247;           > 30 04 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D5A0E7D610, 16 bytes long.
 Data: <&#224; &#252;p&#247;           > E0 02 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D5A0E7D5C0, 16 bytes long.
 Data: <  &#252;p&#247;           > 10 04 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D5A0E7D8E0, 16 bytes long.
 Data: <p &#252;p&#247;           > 70 04 FC 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D5A0E7D480, 16 bytes long.
 Data: < &#192;&#250;p&#247;           > 18 C0 FA 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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