Task 38655948

Name test_546-GPUGRID_TEST_ATM_40STEP_20261023-3-40-RND0521_0
Workunit 31599697
Created 24 Oct 2026, 10:10:09 UTC
Sent 24 Oct 2026, 10:15:43 UTC
Report deadline 29 Oct 2026, 10:15:43 UTC
Received 24 Oct 2026, 10:59:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641545
Run time 30 min 7 sec
CPU time 28 min 46 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 30,562.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 697.36 MB
Peak swap size 5.41 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:20:10 (36412): wrapper (7.9.26016): starting
11:20:10 (36412): 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
11:20:11 (36412): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:20:11 (36412): 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 'E:\bonic2\slots\0\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 'E:\bonic2\slots\0\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
11:51:13 (36412): C:/Windows/system32/cmd.exe exited; CPU time 1726.203125
11:51:13 (36412): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 40687627 bytes.
Dumping objects ->
{3835412} normal block at 0x0000018A52538D70, 48 bytes long.
 Data: <PATH=E:\bonic2\s> 50 41 54 48 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73 
{3835401} normal block at 0x0000018A541CFF70, 32 bytes long.
 Data: <HOME=E:\bonic2\s> 48 4F 4D 45 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73 
{3835390} normal block at 0x0000018A541D0450, 32 bytes long.
 Data: <TMP=E:\bonic2\sl> 54 4D 50 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73 6C 
{3835379} normal block at 0x0000018A541CFAF0, 32 bytes long.
 Data: <TEMP=E:\bonic2\s> 54 45 4D 50 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73 
{3835368} normal block at 0x0000018A541CF370, 32 bytes long.
 Data: <TMPDIR=E:\bonic2> 54 4D 50 44 49 52 3D 45 3A 5C 62 6F 6E 69 63 32 
{3835337} normal block at 0x0000018A525386E0, 48 bytes long.
 Data: <PATH=E:\bonic2\s> 50 41 54 48 3D 45 3A 5C 62 6F 6E 69 63 32 5C 73 
..\api\boinc_api.cpp(309) : {3835324} normal block at 0x0000018A5250B7E0, 8 bytes long.
 Data: <  &#146;R&#138;   > 00 00 92 52 8A 01 00 00 
{3833987} normal block at 0x0000018A5250C320, 8 bytes long.
 Data: < &#229;OR&#138;   > 90 E5 4F 52 8A 01 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x0000018A52510A40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x0000018A52507AA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{309} normal block at 0x0000018A525154A0, 16 bytes long.
 Data: <&#184;`QR&#138;           > B8 60 51 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000018A52514EB0, 16 bytes long.
 Data: < `QR&#138;           > 90 60 51 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000018A5250DEF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{306} normal block at 0x0000018A52514DC0, 16 bytes long.
 Data: <h`QR&#138;           > 68 60 51 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000018A52514A00, 16 bytes long.
 Data: <@`QR&#138;           > 40 60 51 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000018A52514910, 16 bytes long.
 Data: < `QR&#138;           > 18 60 51 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000018A52514870, 16 bytes long.
 Data: <&#240;_QR&#138;           > F0 5F 51 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000018A5250EB00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{301} normal block at 0x0000018A525149B0, 16 bytes long.
 Data: <8&#248;OR&#138;           > 38 F8 4F 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000018A5250DF50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{299} normal block at 0x0000018A52515130, 16 bytes long.
 Data: < &#248;OR&#138;           > 10 F8 4F 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018A52515400, 16 bytes long.
 Data: <&#232;&#247;OR&#138;           > E8 F7 4F 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018A52514E60, 16 bytes long.
 Data: <&#192;&#247;OR&#138;           > C0 F7 4F 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018A52514C80, 16 bytes long.
 Data: < &#247;OR&#138;           > 98 F7 4F 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018A52514C30, 16 bytes long.
 Data: <p&#247;OR&#138;           > 70 F7 4F 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018A52515450, 16 bytes long.
 Data: <H&#247;OR&#138;           > 48 F7 4F 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018A5250DD70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{291} normal block at 0x0000018A52515720, 16 bytes long.
 Data: < &#247;OR&#138;           > 20 F7 4F 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018A524FF720, 320 bytes long.
 Data: < WQR&#138;   p&#221;PR&#138;   > 20 57 51 52 8A 01 00 00 70 DD 50 52 8A 01 00 00 
{289} normal block at 0x0000018A52515180, 16 bytes long.
 Data: <&#208;_QR&#138;           > D0 5F 51 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018A525156D0, 16 bytes long.
 Data: <&#168;_QR&#138;           > A8 5F 51 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018A5250DC50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{286} normal block at 0x0000018A52514E10, 16 bytes long.
 Data: < _QR&#138;           > 80 5F 51 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018A5250DA10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{284} normal block at 0x0000018A52514960, 16 bytes long.
 Data: <&#200;^QR&#138;           > C8 5E 51 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018A52515270, 16 bytes long.
 Data: <&#160;^QR&#138;           > A0 5E 51 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018A52514FF0, 16 bytes long.
 Data: <x^QR&#138;           > 78 5E 51 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018A52515540, 16 bytes long.
 Data: <P^QR&#138;           > 50 5E 51 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018A525152C0, 16 bytes long.
 Data: <(^QR&#138;           > 28 5E 51 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018A52514820, 16 bytes long.
 Data: < ^QR&#138;           > 00 5E 51 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018A52515090, 16 bytes long.
 Data: <&#208;&#232;PR&#138;           > D0 E8 50 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018A5250E8D0, 40 bytes long.
 Data: < PQR&#138;   &#224;&#134;SR&#138;   > 90 50 51 52 8A 01 00 00 E0 86 53 52 8A 01 00 00 
{275} normal block at 0x0000018A525151D0, 16 bytes long.
 Data: <&#224;]QR&#138;           > E0 5D 51 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018A52515770, 16 bytes long.
 Data: <&#184;]QR&#138;           > B8 5D 51 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018A5250DA70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{272} normal block at 0x0000018A525148C0, 16 bytes long.
 Data: < ]QR&#138;           > 90 5D 51 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018A52515D90, 992 bytes long.
 Data: <&#192;HQR&#138;   p&#218;PR&#138;   > C0 48 51 52 8A 01 00 00 70 DA 50 52 8A 01 00 00 
{107} normal block at 0x0000018A5250D890, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{106} normal block at 0x0000018A5250C0F0, 16 bytes long.
 Data: <P&#229;PR&#138;           > 50 E5 50 52 8A 01 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x0000018A5250E550, 40 bytes long.
 Data: <&#240;&#192;PR&#138;    &#216;PR&#138;   > F0 C0 50 52 8A 01 00 00 90 D8 50 52 8A 01 00 00 
{84} normal block at 0x0000018A5250B8D0, 16 bytes long.
 Data: < &#234;=^&#247;           > 80 EA 3D 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000018A5250B790, 16 bytes long.
 Data: <@&#233;=^&#247;           > 40 E9 3D 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000018A5250BF10, 16 bytes long.
 Data: <&#248;W:^&#247;           > F8 57 3A 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000018A5250BDD0, 16 bytes long.
 Data: <&#216;W:^&#247;           > D8 57 3A 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000018A5250B600, 16 bytes long.
 Data: <P :^&#247;           > 50 04 3A 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000018A5250C3C0, 16 bytes long.
 Data: <0 :^&#247;           > 30 04 3A 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000018A5250B740, 16 bytes long.
 Data: <&#224; :^&#247;           > E0 02 3A 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000018A5250C230, 16 bytes long.
 Data: <  :^&#247;           > 10 04 3A 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000018A5250C190, 16 bytes long.
 Data: <p :^&#247;           > 70 04 3A 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000018A5250C1E0, 16 bytes long.
 Data: < &#192;8^&#247;           > 18 C0 38 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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