Task 38608266

Name PTP1B_A04_A05_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND0723_0
Workunit 31561677
Created 14 Apr 2026, 15:16:35 UTC
Sent 14 Apr 2026, 15:44:50 UTC
Report deadline 19 Apr 2026, 15:44:50 UTC
Received 18 Apr 2026, 16:09:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641248
Run time 13 hours 46 min 31 sec
CPU time 12 hours 56 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,743.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 666.35 MB
Peak swap size 11.28 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:23:58 (7836): wrapper (7.9.26016): starting
04:23:58 (7836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A05_0.pdb
QB_A04_A05_0.xml
QB_A04_A05.inpcrd
QB_A04_A05_input.yaml
QB_A04_A05.pdb
QB_A04_A05.prmtop
QB_A04_A05_sys.xml
run.bat
run.sh
04:23:59 (7836): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:23:59 (7836): 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
18:09:21 (7836): C:/Windows/system32/cmd.exe exited; CPU time 46579.718750
18:09:21 (7836): 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: 677282663 bytes.
Dumping objects ->
{3835468} normal block at 0x0000012F94429E90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835457} normal block at 0x0000012F9442A910, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x0000012F94400480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835435} normal block at 0x0000012F94400410, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x0000012F944003A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835393} normal block at 0x0000012F961A7A80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x0000012F962034D0, 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) : {3835379} normal block at 0x0000012F943FD5D0, 8 bytes long.
 Data: <   &#148;/   > 00 00 98 94 2F 01 00 00 
{3834661} normal block at 0x0000012F962037A0, 180 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 0x0000012F943FD350, 8 bytes long.
 Data: <&#192;A &#150;/   > C0 41 20 96 2F 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000012F943F1210, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000012F943F1CC0, 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 0x0000012F94405AC0, 16 bytes long.
 Data: < g@&#148;/           > 18 67 40 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000012F94405E80, 16 bytes long.
 Data: <&#240;f@&#148;/           > F0 66 40 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012F94400CC0, 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 0x0000012F94405B10, 16 bytes long.
 Data: <&#200;f@&#148;/           > C8 66 40 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000012F94405980, 16 bytes long.
 Data: <&#160;f@&#148;/           > A0 66 40 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012F94405E30, 16 bytes long.
 Data: <xf@&#148;/           > 78 66 40 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012F944058E0, 16 bytes long.
 Data: <Pf@&#148;/           > 50 66 40 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000012F94400720, 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 0x0000012F94405610, 16 bytes long.
 Data: <x&#181;>&#148;/           > 78 B5 3E 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000012F94401440, 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 0x0000012F94405DE0, 16 bytes long.
 Data: <P&#181;>&#148;/           > 50 B5 3E 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012F944059D0, 16 bytes long.
 Data: <(&#181;>&#148;/           > 28 B5 3E 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012F944057F0, 16 bytes long.
 Data: < &#181;>&#148;/           > 00 B5 3E 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012F94405700, 16 bytes long.
 Data: <&#216;&#180;>&#148;/           > D8 B4 3E 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012F944056B0, 16 bytes long.
 Data: <&#176;&#180;>&#148;/           > B0 B4 3E 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012F94406100, 16 bytes long.
 Data: < &#180;>&#148;/           > 88 B4 3E 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012F94400B40, 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 0x0000012F94405D90, 16 bytes long.
 Data: <`&#180;>&#148;/           > 60 B4 3E 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000012F943EB460, 320 bytes long.
 Data: < ]@&#148;/   @ @&#148;/   > 90 5D 40 94 2F 01 00 00 40 0B 40 94 2F 01 00 00 
{275} normal block at 0x0000012F944055C0, 16 bytes long.
 Data: <0f@&#148;/           > 30 66 40 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012F94405A70, 16 bytes long.
 Data: < f@&#148;/           > 08 66 40 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012F94400AE0, 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 0x0000012F94405C50, 16 bytes long.
 Data: <&#224;e@&#148;/           > E0 65 40 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000012F94400FC0, 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 0x0000012F94405430, 16 bytes long.
 Data: <(e@&#148;/           > 28 65 40 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012F94406290, 16 bytes long.
 Data: < e@&#148;/           > 00 65 40 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012F94406330, 16 bytes long.
 Data: <&#216;d@&#148;/           > D8 64 40 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012F944057A0, 16 bytes long.
 Data: <&#176;d@&#148;/           > B0 64 40 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012F94406150, 16 bytes long.
 Data: < d@&#148;/           > 88 64 40 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012F94405930, 16 bytes long.
 Data: <`d@&#148;/           > 60 64 40 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000012F94405750, 16 bytes long.
 Data: <&#176; @&#148;/           > B0 06 40 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012F944006B0, 40 bytes long.
 Data: <PW@&#148;/    z &#150;/   > 50 57 40 94 2F 01 00 00 80 7A 1A 96 2F 01 00 00 
{261} normal block at 0x0000012F94406240, 16 bytes long.
 Data: <@d@&#148;/           > 40 64 40 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000012F944061F0, 16 bytes long.
 Data: < d@&#148;/           > 18 64 40 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012F94400DE0, 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 0x0000012F944060B0, 16 bytes long.
 Data: <&#240;c@&#148;/           > F0 63 40 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000012F944063F0, 992 bytes long.
 Data: <&#176;`@&#148;/   &#224; @&#148;/   > B0 60 40 94 2F 01 00 00 E0 0D 40 94 2F 01 00 00 
{93} normal block at 0x0000012F944014A0, 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 0x0000012F943FD580, 16 bytes long.
 Data: < &#234;>&#148;/           > 80 EA 3E 94 2F 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000012F943EEA80, 40 bytes long.
 Data: < &#213;?&#148;/   &#160; @&#148;/   > 80 D5 3F 94 2F 01 00 00 A0 14 40 94 2F 01 00 00 
{70} normal block at 0x0000012F943FD530, 16 bytes long.
 Data: < &#234;&#175;&#172;&#247;           > 80 EA AF AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000012F943FD300, 16 bytes long.
 Data: <@&#233;&#175;&#172;&#247;           > 40 E9 AF AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012F943FD2B0, 16 bytes long.
 Data: <&#248;W&#172;&#172;&#247;           > F8 57 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012F943FD490, 16 bytes long.
 Data: <&#216;W&#172;&#172;&#247;           > D8 57 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012F943FD6C0, 16 bytes long.
 Data: <P &#172;&#172;&#247;           > 50 04 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012F943FD260, 16 bytes long.
 Data: <0 &#172;&#172;&#247;           > 30 04 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012F943FD440, 16 bytes long.
 Data: <&#224; &#172;&#172;&#247;           > E0 02 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012F943FDEE0, 16 bytes long.
 Data: <  &#172;&#172;&#247;           > 10 04 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012F943FD210, 16 bytes long.
 Data: <p &#172;&#172;&#247;           > 70 04 AC AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000012F943FDF80, 16 bytes long.
 Data: < &#192;&#170;&#172;&#247;           > 18 C0 AA AC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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