Task 38676559

Name test_236-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND2740_0
Workunit 31618463
Created 26 Oct 2026, 11:40:04 UTC
Sent 26 Oct 2026, 11:40:08 UTC
Report deadline 31 Oct 2026, 11:40:08 UTC
Received 26 Oct 2026, 12:42:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624957
Run time 1 hours 2 min 1 sec
CPU time 59 min 33 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,878.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 705.14 MB
Peak swap size 6.83 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:41:57 (23784): wrapper (7.9.26016): starting
06:41:57 (23784): 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
06:41:59 (23784): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:41:59 (23784): 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\17\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\17\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
07:42:27 (23784): C:/Windows/system32/cmd.exe exited; CPU time 3573.234375
07:42:27 (23784): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 67724073 bytes.
Dumping objects ->
{3835204} normal block at 0x00000186B2C051D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x00000186B2BD6F30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x00000186B2BD69F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835171} normal block at 0x00000186B2BD6EC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835160} normal block at 0x00000186B2BD6910, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835129} normal block at 0x00000186B488C510, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835116} normal block at 0x00000186B2BCF140, 8 bytes long.
 Data: <   &#179;&#134;   > 00 00 01 B3 86 01 00 00 
{3833967} normal block at 0x00000186B2BCF690, 8 bytes long.
 Data: <pe&#142;&#180;&#134;   > 70 65 8E B4 86 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000186B2BD0B20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000186B2BC64B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000186B2BD7B30, 16 bytes long.
 Data: <(&#131;&#189;&#178;&#134;           > 28 83 BD B2 86 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000186B2BD7810, 16 bytes long.
 Data: < &#131;&#189;&#178;&#134;           > 00 83 BD B2 86 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000186B2BD0790, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000186B2BD7C70, 16 bytes long.
 Data: <&#216;&#130;&#189;&#178;&#134;           > D8 82 BD B2 86 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000186B2BD76D0, 16 bytes long.
 Data: <&#176;&#130;&#189;&#178;&#134;           > B0 82 BD B2 86 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000186B2BD7AE0, 16 bytes long.
 Data: < &#130;&#189;&#178;&#134;           > 88 82 BD B2 86 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000186B2BD7E50, 16 bytes long.
 Data: <`&#130;&#189;&#178;&#134;           > 60 82 BD B2 86 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000186B2BD68A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000186B2BD7770, 16 bytes long.
 Data: <H&#231;&#188;&#178;&#134;           > 48 E7 BC B2 86 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000186B2BCFF50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000186B2BD7F40, 16 bytes long.
 Data: < &#231;&#188;&#178;&#134;           > 20 E7 BC B2 86 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000186B2BD7090, 16 bytes long.
 Data: <&#248;&#230;&#188;&#178;&#134;           > F8 E6 BC B2 86 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000186B2BD75E0, 16 bytes long.
 Data: <&#208;&#230;&#188;&#178;&#134;           > D0 E6 BC B2 86 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000186B2BD7680, 16 bytes long.
 Data: <&#168;&#230;&#188;&#178;&#134;           > A8 E6 BC B2 86 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000186B2BD7E00, 16 bytes long.
 Data: < &#230;&#188;&#178;&#134;           > 80 E6 BC B2 86 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000186B2BD79F0, 16 bytes long.
 Data: <X&#230;&#188;&#178;&#134;           > 58 E6 BC B2 86 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000186B2BD0190, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000186B2BD7DB0, 16 bytes long.
 Data: <0&#230;&#188;&#178;&#134;           > 30 E6 BC B2 86 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000186B2BCE630, 320 bytes long.
 Data: <&#176;}&#189;&#178;&#134;     &#189;&#178;&#134;   > B0 7D BD B2 86 01 00 00 90 01 BD B2 86 01 00 00 
{279} normal block at 0x00000186B2BD74A0, 16 bytes long.
 Data: <@&#130;&#189;&#178;&#134;           > 40 82 BD B2 86 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000186B2BD7A90, 16 bytes long.
 Data: < &#130;&#189;&#178;&#134;           > 18 82 BD B2 86 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000186B2BD0070, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000186B2BD77C0, 16 bytes long.
 Data: <&#240; &#189;&#178;&#134;           > F0 81 BD B2 86 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000186B2BCFD10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000186B2BD79A0, 16 bytes long.
 Data: <8 &#189;&#178;&#134;           > 38 81 BD B2 86 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000186B2BD73B0, 16 bytes long.
 Data: <  &#189;&#178;&#134;           > 10 81 BD B2 86 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000186B2BD7EA0, 16 bytes long.
 Data: <&#232; &#189;&#178;&#134;           > E8 80 BD B2 86 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000186B2BD7EF0, 16 bytes long.
 Data: <&#192; &#189;&#178;&#134;           > C0 80 BD B2 86 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000186B2BD7590, 16 bytes long.
 Data: <  &#189;&#178;&#134;           > 98 80 BD B2 86 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000186B2BD7360, 16 bytes long.
 Data: <p &#189;&#178;&#134;           > 70 80 BD B2 86 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000186B2BD7D60, 16 bytes long.
 Data: <pm&#189;&#178;&#134;           > 70 6D BD B2 86 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000186B2BD6D70, 40 bytes long.
 Data: <`}&#189;&#178;&#134;    &#197; &#180;&#134;   > 60 7D BD B2 86 01 00 00 10 C5 88 B4 86 01 00 00 
{265} normal block at 0x00000186B2BD7B80, 16 bytes long.
 Data: <P &#189;&#178;&#134;           > 50 80 BD B2 86 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000186B2BD7540, 16 bytes long.
 Data: <( &#189;&#178;&#134;           > 28 80 BD B2 86 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000186B2BD0730, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000186B2BD7270, 16 bytes long.
 Data: <  &#189;&#178;&#134;           > 00 80 BD B2 86 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000186B2BD8000, 992 bytes long.
 Data: <pr&#189;&#178;&#134;   0 &#189;&#178;&#134;   > 70 72 BD B2 86 01 00 00 30 07 BD B2 86 01 00 00 
{97} normal block at 0x00000186B2BCFBF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000186B2BCED30, 16 bytes long.
 Data: <`&#194;&#187;&#178;&#134;           > 60 C2 BB B2 86 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000186B2BBC260, 40 bytes long.
 Data: <0&#237;&#188;&#178;&#134;   &#240;&#251;&#188;&#178;&#134;   > 30 ED BC B2 86 01 00 00 F0 FB BC B2 86 01 00 00 
{74} normal block at 0x00000186B2BCF320, 16 bytes long.
 Data: < &#234;[y&#246;           > 80 EA 5B 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000186B2BCF640, 16 bytes long.
 Data: <@&#233;[y&#246;           > 40 E9 5B 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000186B2BCEE20, 16 bytes long.
 Data: <&#248;WXy&#246;           > F8 57 58 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000186B2BCF5F0, 16 bytes long.
 Data: <&#216;WXy&#246;           > D8 57 58 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000186B2BCEF10, 16 bytes long.
 Data: <P Xy&#246;           > 50 04 58 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000186B2BCF730, 16 bytes long.
 Data: <0 Xy&#246;           > 30 04 58 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000186B2BCEDD0, 16 bytes long.
 Data: <&#224; Xy&#246;           > E0 02 58 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000186B2BCF0F0, 16 bytes long.
 Data: <  Xy&#246;           > 10 04 58 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000186B2BCF280, 16 bytes long.
 Data: <p Xy&#246;           > 70 04 58 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000186B2BCEB50, 16 bytes long.
 Data: < &#192;Vy&#246;           > 18 C0 56 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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