Task 38601356

Name p38_A22_A17_r0_1-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND5144_1
Workunit 31555932
Created 9 Apr 2026, 12:51:23 UTC
Sent 9 Apr 2026, 12:51:34 UTC
Report deadline 14 Apr 2026, 12:51:34 UTC
Received 9 Apr 2026, 15:48:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 601064
Run time 2 hours 57 min 24 sec
CPU time 2 hours 58 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,231.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.44 MB
Peak swap size 7.03 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:56:46 (20020): wrapper (7.9.26016): starting
14:56:46 (20020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A17_0.pdb
QB_A22_A17_0.xml
QB_A22_A17.inpcrd
QB_A22_A17_input.yaml
QB_A22_A17.pdb
QB_A22_A17.prmtop
QB_A22_A17_sys.xml
run.bat
run.sh
14:56:48 (20020): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:56:48 (20020): 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\1\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\1\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
17:48:07 (20020): C:/Windows/system32/cmd.exe exited; CPU time 10703.453125
17:48:07 (20020): 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: 132681415 bytes.
Dumping objects ->
{3835243} normal block at 0x00000170C16615D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x00000170C1660C30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x00000170C1661560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835210} normal block at 0x00000170C1660DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x00000170C1660A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835168} normal block at 0x00000170C170D940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835157} normal block at 0x00000170BFA81F30, 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) : {3835154} normal block at 0x00000170BFA779C0, 8 bytes long.
 Data: <  &#162;&#191;p   > 00 00 A2 BF 70 01 00 00 
{3834551} normal block at 0x00000170BFA81710, 140 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 0x00000170BFA785F0, 8 bytes long.
 Data: < ji&#193;p   > 10 6A 69 C1 70 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000170BFA827A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000170BFA66200, 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 0x00000170BFA83E70, 16 bytes long.
 Data: <HJ&#168;&#191;p           > 48 4A A8 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000170BFA84280, 16 bytes long.
 Data: < J&#168;&#191;p           > 20 4A A8 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000170BFA7E4B0, 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 0x00000170BFA83A10, 16 bytes long.
 Data: <&#248;I&#168;&#191;p           > F8 49 A8 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000170BFA83E20, 16 bytes long.
 Data: <&#208;I&#168;&#191;p           > D0 49 A8 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000170BFA83CE0, 16 bytes long.
 Data: <&#168;I&#168;&#191;p           > A8 49 A8 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000170BFA841E0, 16 bytes long.
 Data: < I&#168;&#191;p           > 80 49 A8 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000170BFA7CA80, 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 0x00000170BFA83C90, 16 bytes long.
 Data: < a&#166;&#191;p           > 98 61 A6 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000170BFA7DF70, 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 0x00000170BFA844B0, 16 bytes long.
 Data: <pa&#166;&#191;p           > 70 61 A6 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000170BFA83EC0, 16 bytes long.
 Data: <Ha&#166;&#191;p           > 48 61 A6 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000170BFA83F10, 16 bytes long.
 Data: < a&#166;&#191;p           > 20 61 A6 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000170BFA83830, 16 bytes long.
 Data: <&#248;`&#166;&#191;p           > F8 60 A6 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000170BFA83970, 16 bytes long.
 Data: <&#208;`&#166;&#191;p           > D0 60 A6 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000170BFA83C40, 16 bytes long.
 Data: <&#168;`&#166;&#191;p           > A8 60 A6 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000170BFA7E690, 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 0x00000170BFA83600, 16 bytes long.
 Data: < `&#166;&#191;p           > 80 60 A6 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000170BFA66080, 320 bytes long.
 Data: < 6&#168;&#191;p    &#230;&#167;&#191;p   > 00 36 A8 BF 70 01 00 00 90 E6 A7 BF 70 01 00 00 
{274} normal block at 0x00000170BFA84190, 16 bytes long.
 Data: <`I&#168;&#191;p           > 60 49 A8 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000170BFA84500, 16 bytes long.
 Data: <8I&#168;&#191;p           > 38 49 A8 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000170BFA7EAB0, 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 0x00000170BFA83AB0, 16 bytes long.
 Data: < I&#168;&#191;p           > 10 49 A8 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000170BFA7E870, 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 0x00000170BFA83B00, 16 bytes long.
 Data: <XH&#168;&#191;p           > 58 48 A8 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000170BFA83F60, 16 bytes long.
 Data: <0H&#168;&#191;p           > 30 48 A8 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000170BFA83A60, 16 bytes long.
 Data: < H&#168;&#191;p           > 08 48 A8 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000170BFA83920, 16 bytes long.
 Data: <&#224;G&#168;&#191;p           > E0 47 A8 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000170BFA84230, 16 bytes long.
 Data: <&#184;G&#168;&#191;p           > B8 47 A8 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000170BFA84320, 16 bytes long.
 Data: < G&#168;&#191;p           > 90 47 A8 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000170BFA83D30, 16 bytes long.
 Data: <P&#200;&#167;&#191;p           > 50 C8 A7 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000170BFA7C850, 40 bytes long.
 Data: <0=&#168;&#191;p   @&#217;p&#193;p   > 30 3D A8 BF 70 01 00 00 40 D9 70 C1 70 01 00 00 
{260} normal block at 0x00000170BFA83880, 16 bytes long.
 Data: <pG&#168;&#191;p           > 70 47 A8 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000170BFA837E0, 16 bytes long.
 Data: <HG&#168;&#191;p           > 48 47 A8 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000170BFA7DF10, 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 0x00000170BFA84140, 16 bytes long.
 Data: < G&#168;&#191;p           > 20 47 A8 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000170BFA84720, 992 bytes long.
 Data: <@A&#168;&#191;p    &#223;&#167;&#191;p   > 40 41 A8 BF 70 01 00 00 10 DF A7 BF 70 01 00 00 
{92} normal block at 0x00000170BFA7E0F0, 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 0x00000170BFA77DD0, 16 bytes long.
 Data: <&#176;&#197;&#167;&#191;p           > B0 C5 A7 BF 70 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000170BFA7C5B0, 40 bytes long.
 Data: <&#208;}&#167;&#191;p   &#240;&#224;&#167;&#191;p   > D0 7D A7 BF 70 01 00 00 F0 E0 A7 BF 70 01 00 00 
{69} normal block at 0x00000170BFA783C0, 16 bytes long.
 Data: < &#234;&#195;&#177;&#247;           > 80 EA C3 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000170BFA78370, 16 bytes long.
 Data: <@&#233;&#195;&#177;&#247;           > 40 E9 C3 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000170BFA77A60, 16 bytes long.
 Data: <&#248;W&#192;&#177;&#247;           > F8 57 C0 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000170BFA78500, 16 bytes long.
 Data: <&#216;W&#192;&#177;&#247;           > D8 57 C0 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000170BFA77C90, 16 bytes long.
 Data: <P &#192;&#177;&#247;           > 50 04 C0 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000170BFA78320, 16 bytes long.
 Data: <0 &#192;&#177;&#247;           > 30 04 C0 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000170BFA77880, 16 bytes long.
 Data: <&#224; &#192;&#177;&#247;           > E0 02 C0 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000170BFA780F0, 16 bytes long.
 Data: <  &#192;&#177;&#247;           > 10 04 C0 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000170BFA77970, 16 bytes long.
 Data: <p &#192;&#177;&#247;           > 70 04 C0 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000170BFA782D0, 16 bytes long.
 Data: < &#192;&#190;&#177;&#247;           > 18 C0 BE B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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