Task 38685979

Name test_365-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND1921_1
Workunit 31608051
Created 27 Oct 2026, 23:59:07 UTC
Sent 27 Oct 2026, 23:59:11 UTC
Report deadline 1 Nov 2026, 23:59:11 UTC
Received 28 Oct 2026, 7:09:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609517
Run time 5 hours 33 min 31 sec
CPU time 5 hours 33 min 31 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 36,130.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.26 MB
Peak swap size 12.98 GB
Peak disk usage 3.84 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:46:08 (20452): wrapper (7.9.26016): starting
02:46:08 (20452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
02:46:10 (20452): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:46:10 (20452): 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\5\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\5\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
08:09:24 (20452): C:/Windows/system32/cmd.exe exited; CPU time 20011.578125
08:09:24 (20452): 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: 365470977 bytes.
Dumping objects ->
{3835277} normal block at 0x000001CD427739E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001CD42773CF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000001CD427742A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x000001CD427741C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001CD40954D50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x000001CD426E9F80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x000001CD426FEE10, 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) : {3835188} normal block at 0x000001CD4094ED50, 8 bytes long.
 Data: <   A&#205;   > 00 00 00 41 CD 01 00 00 
{3834564} normal block at 0x000001CD426FE310, 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 0x000001CD4094EC10, 8 bytes long.
 Data: <0&#176;&#151;@&#205;   > 30 B0 97 40 CD 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CD40950EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CD40945F20, 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 0x000001CD409560C0, 16 bytes long.
 Data: <He&#149;@&#205;           > 48 65 95 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CD40955C60, 16 bytes long.
 Data: < e&#149;@&#205;           > 20 65 95 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CD4094FEA0, 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 0x000001CD40955E40, 16 bytes long.
 Data: <&#248;d&#149;@&#205;           > F8 64 95 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CD40955940, 16 bytes long.
 Data: <&#208;d&#149;@&#205;           > D0 64 95 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CD40955990, 16 bytes long.
 Data: <&#168;d&#149;@&#205;           > A8 64 95 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CD40955A80, 16 bytes long.
 Data: < d&#149;@&#205;           > 80 64 95 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CD409549D0, 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 0x000001CD40955710, 16 bytes long.
 Data: <&#232;&#230;&#147;@&#205;           > E8 E6 93 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CD40950200, 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 0x000001CD40955350, 16 bytes long.
 Data: <&#192;&#230;&#147;@&#205;           > C0 E6 93 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CD40956070, 16 bytes long.
 Data: < &#230;&#147;@&#205;           > 98 E6 93 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CD40956020, 16 bytes long.
 Data: <p&#230;&#147;@&#205;           > 70 E6 93 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CD40955670, 16 bytes long.
 Data: <H&#230;&#147;@&#205;           > 48 E6 93 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CD40955C10, 16 bytes long.
 Data: < &#230;&#147;@&#205;           > 20 E6 93 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CD40955300, 16 bytes long.
 Data: <&#248;&#229;&#147;@&#205;           > F8 E5 93 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CD40950260, 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 0x000001CD40955D50, 16 bytes long.
 Data: <&#208;&#229;&#147;@&#205;           > D0 E5 93 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CD4093E5D0, 320 bytes long.
 Data: <P]&#149;@&#205;   ` &#149;@&#205;   > 50 5D 95 40 CD 01 00 00 60 02 95 40 CD 01 00 00 
{275} normal block at 0x000001CD40955EE0, 16 bytes long.
 Data: <`d&#149;@&#205;           > 60 64 95 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CD40955620, 16 bytes long.
 Data: <8d&#149;@&#205;           > 38 64 95 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CD4094FCC0, 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 0x000001CD409559E0, 16 bytes long.
 Data: < d&#149;@&#205;           > 10 64 95 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CD409505C0, 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 0x000001CD40955BC0, 16 bytes long.
 Data: <Xc&#149;@&#205;           > 58 63 95 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CD40955E90, 16 bytes long.
 Data: <0c&#149;@&#205;           > 30 63 95 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CD409552B0, 16 bytes long.
 Data: < c&#149;@&#205;           > 08 63 95 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CD40955530, 16 bytes long.
 Data: <&#224;b&#149;@&#205;           > E0 62 95 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CD40955A30, 16 bytes long.
 Data: <&#184;b&#149;@&#205;           > B8 62 95 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CD409561B0, 16 bytes long.
 Data: < b&#149;@&#205;           > 90 62 95 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CD40955FD0, 16 bytes long.
 Data: <0G&#149;@&#205;           > 30 47 95 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CD40954730, 40 bytes long.
 Data: <&#208;_&#149;@&#205;    &#159;nB&#205;   > D0 5F 95 40 CD 01 00 00 80 9F 6E 42 CD 01 00 00 
{261} normal block at 0x000001CD40955260, 16 bytes long.
 Data: <pb&#149;@&#205;           > 70 62 95 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CD409555D0, 16 bytes long.
 Data: <Hb&#149;@&#205;           > 48 62 95 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CD4094F9C0, 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 0x000001CD40955DA0, 16 bytes long.
 Data: < b&#149;@&#205;           > 20 62 95 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CD40956220, 992 bytes long.
 Data: <&#160;]&#149;@&#205;   &#192;&#249;&#148;@&#205;   > A0 5D 95 40 CD 01 00 00 C0 F9 94 40 CD 01 00 00 
{93} normal block at 0x000001CD4094FBA0, 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 0x000001CD4094E990, 16 bytes long.
 Data: <PF&#149;@&#205;           > 50 46 95 40 CD 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001CD40954650, 40 bytes long.
 Data: < &#233;&#148;@&#205;   &#160;&#251;&#148;@&#205;   > 90 E9 94 40 CD 01 00 00 A0 FB 94 40 CD 01 00 00 
{70} normal block at 0x000001CD4094F5C0, 16 bytes long.
 Data: < &#234;k&#158;&#246;           > 80 EA 6B 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CD4094F570, 16 bytes long.
 Data: <@&#233;k&#158;&#246;           > 40 E9 6B 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CD4094EA30, 16 bytes long.
 Data: <&#248;Wh&#158;&#246;           > F8 57 68 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CD4094EF80, 16 bytes long.
 Data: <&#216;Wh&#158;&#246;           > D8 57 68 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CD4094F3E0, 16 bytes long.
 Data: <P h&#158;&#246;           > 50 04 68 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CD4094F390, 16 bytes long.
 Data: <0 h&#158;&#246;           > 30 04 68 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CD4094F200, 16 bytes long.
 Data: <&#224; h&#158;&#246;           > E0 02 68 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CD4094E760, 16 bytes long.
 Data: <  h&#158;&#246;           > 10 04 68 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CD4094EC60, 16 bytes long.
 Data: <p h&#158;&#246;           > 70 04 68 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CD4094F520, 16 bytes long.
 Data: < &#192;f&#158;&#246;           > 18 C0 66 9E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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