Task 38608361

Name PTP1B_A20_A05_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND4703_3
Workunit 31556141
Created 14 Apr 2026, 15:44:50 UTC
Sent 14 Apr 2026, 15:44:56 UTC
Report deadline 19 Apr 2026, 15:44:56 UTC
Received 14 Apr 2026, 21:10:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651966
Run time 5 hours 20 min 49 sec
CPU time 5 hours 20 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,653.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.05 MB
Peak swap size 12.80 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:49:45 (14368): wrapper (7.9.26016): starting
17:49:45 (14368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A05_0.pdb
QB_A20_A05_0.xml
QB_A20_A05.inpcrd
QB_A20_A05_input.yaml
QB_A20_A05.pdb
QB_A20_A05.prmtop
QB_A20_A05_sys.xml
run.bat
run.sh
17:49:46 (14368): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:49:46 (14368): 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\7\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\7\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
23:07:54 (14368): C:/Windows/system32/cmd.exe exited; CPU time 19249.890625
23:07:54 (14368): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 270728139 bytes.
Dumping objects ->
{3835679} normal block at 0x000002615BE6CCE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835668} normal block at 0x000002615BE6CAB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835657} normal block at 0x000002615A264930, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835646} normal block at 0x000002615A2648C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x000002615A264620, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835604} normal block at 0x000002615BEB4270, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835593} normal block at 0x000002615A25B770, 200 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) : {3835590} normal block at 0x000002615A25D650, 8 bytes long.
 Data: <   Za   > 00 00 20 5A 61 02 00 00 
{3834756} normal block at 0x000002615A25A890, 200 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 0x000002615A25DCE0, 8 bytes long.
 Data: < &#214;$Za   > 20 D6 24 5A 61 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002615A251190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002615A252640, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002615A265960, 16 bytes long.
 Data: < e&Za           > 18 65 26 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002615A2658C0, 16 bytes long.
 Data: <&#240;d&Za           > F0 64 26 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002615A260D40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002615A265FA0, 16 bytes long.
 Data: <&#200;d&Za           > C8 64 26 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002615A2657D0, 16 bytes long.
 Data: <&#160;d&Za           > A0 64 26 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002615A265CD0, 16 bytes long.
 Data: <xd&Za           > 78 64 26 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002615A265780, 16 bytes long.
 Data: <Pd&Za           > 50 64 26 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002615A264BD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002615A265B40, 16 bytes long.
 Data: <x&#241;$Za           > 78 F1 24 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002615A260AA0, 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 0x000002615A2656E0, 16 bytes long.
 Data: <P&#241;$Za           > 50 F1 24 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002615A265F00, 16 bytes long.
 Data: <(&#241;$Za           > 28 F1 24 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002615A265230, 16 bytes long.
 Data: < &#241;$Za           > 00 F1 24 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002615A265690, 16 bytes long.
 Data: <&#216;&#240;$Za           > D8 F0 24 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002615A265320, 16 bytes long.
 Data: <&#176;&#240;$Za           > B0 F0 24 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002615A2660E0, 16 bytes long.
 Data: < &#240;$Za           > 88 F0 24 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002615A2611C0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000002615A265640, 16 bytes long.
 Data: <`&#240;$Za           > 60 F0 24 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002615A24F060, 320 bytes long.
 Data: <@V&Za   &#192; &Za   > 40 56 26 5A 61 02 00 00 C0 11 26 5A 61 02 00 00 
{274} normal block at 0x000002615A265EB0, 16 bytes long.
 Data: <0d&Za           > 30 64 26 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002615A2655F0, 16 bytes long.
 Data: < d&Za           > 08 64 26 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002615A260980, 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 0x000002615A265550, 16 bytes long.
 Data: <&#224;c&Za           > E0 63 26 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002615A2608C0, 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 0x000002615A265F50, 16 bytes long.
 Data: <(c&Za           > 28 63 26 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002615A265410, 16 bytes long.
 Data: < c&Za           > 00 63 26 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002615A265730, 16 bytes long.
 Data: <&#216;b&Za           > D8 62 26 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002615A265500, 16 bytes long.
 Data: <&#176;b&Za           > B0 62 26 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002615A265C80, 16 bytes long.
 Data: < b&Za           > 88 62 26 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002615A265870, 16 bytes long.
 Data: <`b&Za           > 60 62 26 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002615A265E60, 16 bytes long.
 Data: < J&Za           > 10 4A 26 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002615A264A10, 40 bytes long.
 Data: <`^&Za   pB&#235;[a   > 60 5E 26 5A 61 02 00 00 70 42 EB 5B 61 02 00 00 
{260} normal block at 0x000002615A265E10, 16 bytes long.
 Data: <@b&Za           > 40 62 26 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002615A265820, 16 bytes long.
 Data: < b&Za           > 18 62 26 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002615A261400, 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 0x000002615A265C30, 16 bytes long.
 Data: <&#240;a&Za           > F0 61 26 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002615A2661F0, 992 bytes long.
 Data: <0\&Za     &Za   > 30 5C 26 5A 61 02 00 00 00 14 26 5A 61 02 00 00 
{92} normal block at 0x000002615A260860, 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 0x000002615A25D290, 16 bytes long.
 Data: <&#192;&#191;$Za           > C0 BF 24 5A 61 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002615A24BFC0, 40 bytes long.
 Data: < &#210;%Za   ` &Za   > 90 D2 25 5A 61 02 00 00 60 08 26 5A 61 02 00 00 
{69} normal block at 0x000002615A25CED0, 16 bytes long.
 Data: < &#234;&#174;&#252;&#246;           > 80 EA AE FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002615A25D330, 16 bytes long.
 Data: <@&#233;&#174;&#252;&#246;           > 40 E9 AE FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002615A25CFC0, 16 bytes long.
 Data: <&#248;W&#171;&#252;&#246;           > F8 57 AB FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002615A25DDD0, 16 bytes long.
 Data: <&#216;W&#171;&#252;&#246;           > D8 57 AB FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002615A25DA60, 16 bytes long.
 Data: <P &#171;&#252;&#246;           > 50 04 AB FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002615A25D240, 16 bytes long.
 Data: <0 &#171;&#252;&#246;           > 30 04 AB FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002615A25DB50, 16 bytes long.
 Data: <&#224; &#171;&#252;&#246;           > E0 02 AB FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002615A25D0B0, 16 bytes long.
 Data: <  &#171;&#252;&#246;           > 10 04 AB FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002615A25D1F0, 16 bytes long.
 Data: <p &#171;&#252;&#246;           > 70 04 AB FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002615A25D1A0, 16 bytes long.
 Data: < &#192;&#169;&#252;&#246;           > 18 C0 A9 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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