Task 38599788

Name p38_A23_A08_r0_3-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND5330_2
Workunit 31554487
Created 8 Apr 2026, 21:07:53 UTC
Sent 8 Apr 2026, 21:08:03 UTC
Report deadline 13 Apr 2026, 21:08:03 UTC
Received 9 Apr 2026, 3:25:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627872
Run time 3 hours 17 min 31 sec
CPU time 3 hours 17 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 45,121.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.33 MB
Peak swap size 6.95 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:08:30 (32588): wrapper (7.9.26016): starting
02:08:30 (32588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
02:08:31 (32588): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:08:31 (32588): 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
05:25:15 (32588): C:/Windows/system32/cmd.exe exited; CPU time 11834.421875
05:25:15 (32588): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 197364083 bytes.
Dumping objects ->
{3835257} normal block at 0x000001EAA0844B30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001EAA0844AC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000001EAA0844970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x000001EAA0844F20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001EAA0844A50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x000001EAA24F47F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000001EAA086AA30, 180 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) : {3835168} normal block at 0x000001EAA083D0C0, 8 bytes long.
 Data: <  }&#160;&#234;   > 00 00 7D A0 EA 01 00 00 
{3834560} normal block at 0x000001EAA086AD00, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001EAA083DC00, 8 bytes long.
 Data: <@&#216;&#130;&#160;&#234;   > 40 D8 82 A0 EA 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EAA0831090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EAA08322A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001EAA0845CE0, 16 bytes long.
 Data: <&#248;g&#132;&#160;&#234;           > F8 67 84 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EAA0845740, 16 bytes long.
 Data: <&#208;g&#132;&#160;&#234;           > D0 67 84 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EAA0840DB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001EAA0845C90, 16 bytes long.
 Data: <&#168;g&#132;&#160;&#234;           > A8 67 84 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EAA0846230, 16 bytes long.
 Data: < g&#132;&#160;&#234;           > 80 67 84 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EAA0846370, 16 bytes long.
 Data: <Xg&#132;&#160;&#234;           > 58 67 84 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EAA0845DD0, 16 bytes long.
 Data: <0g&#132;&#160;&#234;           > 30 67 84 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EAA0844C10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001EAA0845C40, 16 bytes long.
 Data: <(&#239;&#130;&#160;&#234;           > 28 EF 82 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EAA0840AB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001EAA0845560, 16 bytes long.
 Data: < &#239;&#130;&#160;&#234;           > 00 EF 82 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EAA0845BF0, 16 bytes long.
 Data: <&#216;&#238;&#130;&#160;&#234;           > D8 EE 82 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EAA0846410, 16 bytes long.
 Data: <&#176;&#238;&#130;&#160;&#234;           > B0 EE 82 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EAA0845AB0, 16 bytes long.
 Data: < &#238;&#130;&#160;&#234;           > 88 EE 82 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EAA08461E0, 16 bytes long.
 Data: <`&#238;&#130;&#160;&#234;           > 60 EE 82 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EAA0845A60, 16 bytes long.
 Data: <8&#238;&#130;&#160;&#234;           > 38 EE 82 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EAA08413B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001EAA08463C0, 16 bytes long.
 Data: < &#238;&#130;&#160;&#234;           > 10 EE 82 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EAA082EE10, 320 bytes long.
 Data: <&#192;c&#132;&#160;&#234;   &#176; &#132;&#160;&#234;   > C0 63 84 A0 EA 01 00 00 B0 13 84 A0 EA 01 00 00 
{274} normal block at 0x000001EAA08460A0, 16 bytes long.
 Data: < g&#132;&#160;&#234;           > 10 67 84 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EAA0845B00, 16 bytes long.
 Data: <&#232;f&#132;&#160;&#234;           > E8 66 84 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EAA08408D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001EAA08457E0, 16 bytes long.
 Data: <&#192;f&#132;&#160;&#234;           > C0 66 84 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EAA0840BD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001EAA0845970, 16 bytes long.
 Data: < f&#132;&#160;&#234;           > 08 66 84 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EAA0845B50, 16 bytes long.
 Data: <&#224;e&#132;&#160;&#234;           > E0 65 84 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EAA0845BA0, 16 bytes long.
 Data: <&#184;e&#132;&#160;&#234;           > B8 65 84 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EAA0845790, 16 bytes long.
 Data: < e&#132;&#160;&#234;           > 90 65 84 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EAA0845F10, 16 bytes long.
 Data: <he&#132;&#160;&#234;           > 68 65 84 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EAA0845920, 16 bytes long.
 Data: <@e&#132;&#160;&#234;           > 40 65 84 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EAA0845A10, 16 bytes long.
 Data: <&#160;K&#132;&#160;&#234;           > A0 4B 84 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EAA0844BA0, 40 bytes long.
 Data: < Z&#132;&#160;&#234;   &#240;GO &#234;   > 10 5A 84 A0 EA 01 00 00 F0 47 4F A2 EA 01 00 00 
{260} normal block at 0x000001EAA0845E20, 16 bytes long.
 Data: < e&#132;&#160;&#234;           > 20 65 84 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EAA08462D0, 16 bytes long.
 Data: <&#248;d&#132;&#160;&#234;           > F8 64 84 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EAA0841050, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001EAA0846320, 16 bytes long.
 Data: <&#208;d&#132;&#160;&#234;           > D0 64 84 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EAA08464D0, 992 bytes long.
 Data: < c&#132;&#160;&#234;   P &#132;&#160;&#234;   > 20 63 84 A0 EA 01 00 00 50 10 84 A0 EA 01 00 00 
{92} normal block at 0x000001EAA08409F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001EAA083DA20, 16 bytes long.
 Data: <&#224; &#132;&#160;&#234;           > E0 06 84 A0 EA 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EAA08406E0, 40 bytes long.
 Data: < &#218; &#160;&#234;   &#240;	&#132;&#160;&#234;   > 20 DA 83 A0 EA 01 00 00 F0 09 84 A0 EA 01 00 00 
{69} normal block at 0x000001EAA083D250, 16 bytes long.
 Data: < &#234;&#214; &#247;           > 80 EA D6 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EAA083D7F0, 16 bytes long.
 Data: <@&#233;&#214; &#247;           > 40 E9 D6 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EAA083D610, 16 bytes long.
 Data: <&#248;W&#211; &#247;           > F8 57 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EAA083D9D0, 16 bytes long.
 Data: <&#216;W&#211; &#247;           > D8 57 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EAA083D8E0, 16 bytes long.
 Data: <P &#211; &#247;           > 50 04 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EAA083D070, 16 bytes long.
 Data: <0 &#211; &#247;           > 30 04 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EAA083D890, 16 bytes long.
 Data: <&#224; &#211; &#247;           > E0 02 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EAA083D160, 16 bytes long.
 Data: <  &#211; &#247;           > 10 04 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EAA083DBB0, 16 bytes long.
 Data: <p &#211; &#247;           > 70 04 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EAA083DB60, 16 bytes long.
 Data: < &#192;&#209; &#247;           > 18 C0 D1 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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