Task 38598526

Name PTP1B_A22_A07_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND9175_8
Workunit 31553665
Created 8 Apr 2026, 10:11:57 UTC
Sent 8 Apr 2026, 10:12:07 UTC
Report deadline 13 Apr 2026, 10:12:07 UTC
Received 8 Apr 2026, 16:16:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 6 hours 3 min 59 sec
CPU time 5 hours 57 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,358.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 600.55 MB
Peak swap size 12.80 GB
Peak disk usage 2.93 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:13:11 (2924): wrapper (7.9.26016): starting
03:13:11 (2924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A07_0.pdb
QB_A22_A07_0.xml
QB_A22_A07.inpcrd
QB_A22_A07_input.yaml
QB_A22_A07.pdb
QB_A22_A07.prmtop
QB_A22_A07_sys.xml
run.bat
run.sh
03:13:12 (2924): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:13:12 (2924): 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\3\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\3\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
09:16:11 (2924): C:/Windows/system32/cmd.exe exited; CPU time 21470.000000
09:16:11 (2924): 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: 259096887 bytes.
Dumping objects ->
{3835316} normal block at 0x000001F28F614FA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x000001F28F614EC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x000001F28F615240, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x000001F28F6151D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x000001F28F614F30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x000001F291377D50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000001F29138EAA0, 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) : {3835227} normal block at 0x000001F28F60D240, 8 bytes long.
 Data: <  I&#145;&#242;   > 00 00 49 91 F2 01 00 00 
{3834576} normal block at 0x000001F29138E3C0, 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 0x000001F28F60DD80, 8 bytes long.
 Data: <@&#216;_ &#242;   > 40 D8 5F 8F F2 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F28F601D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F28F5FF820, 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 0x000001F28F615E50, 16 bytes long.
 Data: <&#184;ia &#242;           > B8 69 61 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F28F6160D0, 16 bytes long.
 Data: < ia &#242;           > 90 69 61 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F28F6109D0, 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 0x000001F28F615E00, 16 bytes long.
 Data: <hia &#242;           > 68 69 61 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F28F616530, 16 bytes long.
 Data: <@ia &#242;           > 40 69 61 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F28F615F40, 16 bytes long.
 Data: < ia &#242;           > 18 69 61 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F28F615720, 16 bytes long.
 Data: <&#240;ha &#242;           > F0 68 61 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F28F615400, 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 0x000001F28F615810, 16 bytes long.
 Data: <h ` &#242;           > 68 02 60 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F28F610970, 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 0x000001F28F615B30, 16 bytes long.
 Data: <@ ` &#242;           > 40 02 60 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F28F6161C0, 16 bytes long.
 Data: <  ` &#242;           > 18 02 60 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F28F6164E0, 16 bytes long.
 Data: <&#240; ` &#242;           > F0 01 60 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F28F616490, 16 bytes long.
 Data: <&#200; ` &#242;           > C8 01 60 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F28F6159F0, 16 bytes long.
 Data: <&#160; ` &#242;           > A0 01 60 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F28F615DB0, 16 bytes long.
 Data: <x ` &#242;           > 78 01 60 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F28F611030, 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 0x000001F28F6165D0, 16 bytes long.
 Data: <P ` &#242;           > 50 01 60 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F28F600150, 320 bytes long.
 Data: <&#208;ea &#242;   0 a &#242;   > D0 65 61 8F F2 01 00 00 30 10 61 8F F2 01 00 00 
{275} normal block at 0x000001F28F616440, 16 bytes long.
 Data: <&#208;ha &#242;           > D0 68 61 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F28F615FE0, 16 bytes long.
 Data: <&#168;ha &#242;           > A8 68 61 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F28F610F70, 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 0x000001F28F615860, 16 bytes long.
 Data: < ha &#242;           > 80 68 61 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F28F610A90, 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 0x000001F28F616210, 16 bytes long.
 Data: <&#200;ga &#242;           > C8 67 61 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F28F615BD0, 16 bytes long.
 Data: <&#160;ga &#242;           > A0 67 61 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F28F615950, 16 bytes long.
 Data: <xga &#242;           > 78 67 61 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F28F616350, 16 bytes long.
 Data: <Pga &#242;           > 50 67 61 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F28F616170, 16 bytes long.
 Data: <(ga &#242;           > 28 67 61 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F28F616300, 16 bytes long.
 Data: < ga &#242;           > 00 67 61 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F28F6162B0, 16 bytes long.
 Data: < Pa &#242;           > 10 50 61 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F28F615010, 40 bytes long.
 Data: <&#176;ba &#242;   P}7&#145;&#242;   > B0 62 61 8F F2 01 00 00 50 7D 37 91 F2 01 00 00 
{261} normal block at 0x000001F28F6163F0, 16 bytes long.
 Data: <&#224;fa &#242;           > E0 66 61 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F28F615EA0, 16 bytes long.
 Data: <&#184;fa &#242;           > B8 66 61 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F28F611510, 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 0x000001F28F6157C0, 16 bytes long.
 Data: < fa &#242;           > 90 66 61 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F28F616690, 992 bytes long.
 Data: <&#192;Wa &#242;     a &#242;   > C0 57 61 8F F2 01 00 00 10 15 61 8F F2 01 00 00 
{93} normal block at 0x000001F28F610D90, 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 0x000001F28F60D9C0, 16 bytes long.
 Data: <&#224;&#193;_ &#242;           > E0 C1 5F 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F28F5FC1E0, 40 bytes long.
 Data: <&#192;&#217;` &#242;     a &#242;   > C0 D9 60 8F F2 01 00 00 90 0D 61 8F F2 01 00 00 
{70} normal block at 0x000001F28F60D7E0, 16 bytes long.
 Data: < &#234;f&#252;&#247;           > 80 EA 66 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F28F60D510, 16 bytes long.
 Data: <@&#233;f&#252;&#247;           > 40 E9 66 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F28F60D060, 16 bytes long.
 Data: <&#248;Wc&#252;&#247;           > F8 57 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F28F60CFC0, 16 bytes long.
 Data: <&#216;Wc&#252;&#247;           > D8 57 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F28F60DA10, 16 bytes long.
 Data: <P c&#252;&#247;           > 50 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F28F60D3D0, 16 bytes long.
 Data: <0 c&#252;&#247;           > 30 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F28F60D150, 16 bytes long.
 Data: <&#224; c&#252;&#247;           > E0 02 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F28F60DB50, 16 bytes long.
 Data: <  c&#252;&#247;           > 10 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F28F60D970, 16 bytes long.
 Data: <p c&#252;&#247;           > 70 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F28F60DA60, 16 bytes long.
 Data: < &#192;a&#252;&#247;           > 18 C0 61 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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