Task 38610835

Name MCL1_A22_A06_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND5156_2
Workunit 31562377
Created 15 Apr 2026, 13:32:51 UTC
Sent 15 Apr 2026, 13:32:57 UTC
Report deadline 20 Apr 2026, 13:32:57 UTC
Received 16 Apr 2026, 3:10:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649126
Run time 2 hours 32 min 50 sec
CPU time 2 hours 28 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 464.95 MB
Peak swap size 5.11 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:38:18 (15112): wrapper (7.9.26016): starting
20:38:18 (15112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A06_0.pdb
QB_A22_A06_0.xml
QB_A22_A06.inpcrd
QB_A22_A06_input.yaml
QB_A22_A06.pdb
QB_A22_A06.prmtop
QB_A22_A06_sys.xml
run.bat
run.sh
20:38:19 (15112): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:38:19 (15112): 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
23:10:06 (15112): C:/Windows/system32/cmd.exe exited; CPU time 8927.203125
23:10:06 (15112): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 124846443 bytes.
Dumping objects ->
{3835272} normal block at 0x0000022D50D9CFF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x0000022D50D9C6C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x0000022D4F2B4D20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835239} normal block at 0x0000022D4F2B4930, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000022D4F2B4AF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835197} normal block at 0x0000022D50DE3EF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x0000022D4F2A1580, 255 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) : {3835183} normal block at 0x0000022D4F2ADCB0, 8 bytes long.
 Data: <  [O-   > 00 00 5B 4F 2D 02 00 00 
{3834574} normal block at 0x0000022D4F2A0B80, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000022D4F2AD260, 8 bytes long.
 Data: <P&#214;)O-   > 50 D6 29 4F 2D 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000022D4F2A1300, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022D4F2A1F20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000022D4F2B5700, 16 bytes long.
 Data: < e+O-           > 88 65 2B 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022D4F2B5E30, 16 bytes long.
 Data: <`e+O-           > 60 65 2B 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022D4F2B1050, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000022D4F2B5C00, 16 bytes long.
 Data: <8e+O-           > 38 65 2B 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022D4F2B5430, 16 bytes long.
 Data: < e+O-           > 10 65 2B 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022D4F2B61F0, 16 bytes long.
 Data: <&#232;d+O-           > E8 64 2B 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022D4F2B5BB0, 16 bytes long.
 Data: <&#192;d+O-           > C0 64 2B 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022D4F2B4A80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000022D4F2B5390, 16 bytes long.
 Data: <&#168;&#241;)O-           > A8 F1 29 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022D4F2B0F90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000022D4F2B61A0, 16 bytes long.
 Data: < &#241;)O-           > 80 F1 29 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022D4F2B5890, 16 bytes long.
 Data: <X&#241;)O-           > 58 F1 29 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022D4F2B53E0, 16 bytes long.
 Data: <0&#241;)O-           > 30 F1 29 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022D4F2B5B60, 16 bytes long.
 Data: < &#241;)O-           > 08 F1 29 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022D4F2B6150, 16 bytes long.
 Data: <&#224;&#240;)O-           > E0 F0 29 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022D4F2B6100, 16 bytes long.
 Data: <&#184;&#240;)O-           > B8 F0 29 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022D4F2B1170, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000022D4F2B5B10, 16 bytes long.
 Data: < &#240;)O-           > 90 F0 29 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022D4F29F090, 320 bytes long.
 Data: < [+O-   p +O-   > 10 5B 2B 4F 2D 02 00 00 70 11 2B 4F 2D 02 00 00 
{273} normal block at 0x0000022D4F2B52F0, 16 bytes long.
 Data: <&#160;d+O-           > A0 64 2B 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022D4F2B5840, 16 bytes long.
 Data: <xd+O-           > 78 64 2B 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022D4F2B10B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000022D4F2B60B0, 16 bytes long.
 Data: <Pd+O-           > 50 64 2B 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022D4F2B1410, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000022D4F2B6060, 16 bytes long.
 Data: < c+O-           > 98 63 2B 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022D4F2B5AC0, 16 bytes long.
 Data: <pc+O-           > 70 63 2B 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022D4F2B59D0, 16 bytes long.
 Data: <Hc+O-           > 48 63 2B 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022D4F2B5DE0, 16 bytes long.
 Data: < c+O-           > 20 63 2B 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022D4F2B58E0, 16 bytes long.
 Data: <&#248;b+O-           > F8 62 2B 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022D4F2B6010, 16 bytes long.
 Data: <&#208;b+O-           > D0 62 2B 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022D4F2B5FC0, 16 bytes long.
 Data: < G+O-           > 00 47 2B 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022D4F2B4700, 40 bytes long.
 Data: <&#192;_+O-   &#240;>&#222;P-   > C0 5F 2B 4F 2D 02 00 00 F0 3E DE 50 2D 02 00 00 
{259} normal block at 0x0000022D4F2B52A0, 16 bytes long.
 Data: <&#176;b+O-           > B0 62 2B 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022D4F2B5ED0, 16 bytes long.
 Data: < b+O-           > 88 62 2B 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022D4F2B1110, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000022D4F2B5930, 16 bytes long.
 Data: <`b+O-           > 60 62 2B 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022D4F2B6260, 992 bytes long.
 Data: <0Y+O-     +O-   > 30 59 2B 4F 2D 02 00 00 10 11 2B 4F 2D 02 00 00 
{91} normal block at 0x0000022D4F2B0AB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000022D4F2AD8F0, 16 bytes long.
 Data: <&#176;&#209;)O-           > B0 D1 29 4F 2D 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000022D4F29D1B0, 40 bytes long.
 Data: <&#240;&#216;*O-   &#176; +O-   > F0 D8 2A 4F 2D 02 00 00 B0 0A 2B 4F 2D 02 00 00 
{68} normal block at 0x0000022D4F2AD8A0, 16 bytes long.
 Data: < &#234;&#210;&#130;&#247;           > 80 EA D2 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022D4F2ACEF0, 16 bytes long.
 Data: <@&#233;&#210;&#130;&#247;           > 40 E9 D2 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022D4F2AD850, 16 bytes long.
 Data: <&#248;W&#207;&#130;&#247;           > F8 57 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022D4F2ADB20, 16 bytes long.
 Data: <&#216;W&#207;&#130;&#247;           > D8 57 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022D4F2AD120, 16 bytes long.
 Data: <P &#207;&#130;&#247;           > 50 04 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022D4F2AD3F0, 16 bytes long.
 Data: <0 &#207;&#130;&#247;           > 30 04 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022D4F2ACF40, 16 bytes long.
 Data: <&#224; &#207;&#130;&#247;           > E0 02 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022D4F2AD620, 16 bytes long.
 Data: <  &#207;&#130;&#247;           > 10 04 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022D4F2ADAD0, 16 bytes long.
 Data: <p &#207;&#130;&#247;           > 70 04 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022D4F2ADA80, 16 bytes long.
 Data: < &#192;&#205;&#130;&#247;           > 18 C0 CD 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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