Task 38665625

Name test_694-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND3930_0
Workunit 31608705
Created 25 Oct 2026, 1:18:52 UTC
Sent 25 Oct 2026, 1:37:05 UTC
Report deadline 30 Oct 2026, 1:37:05 UTC
Received 25 Oct 2026, 15:56:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613000
Run time 11 hours 8 min 59 sec
CPU time 10 hours 9 min 11 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 3,094.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 639.22 MB
Peak swap size 2.18 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:15:43 (3984): wrapper (7.9.26016): starting
09:15:43 (3984): 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
09:16:47 (3984): Library/usr/bin/tar.exe exited; CPU time 0.234375
09:16:47 (3984): 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\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 'C:\ProgramData\BOINC\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
22:55:13 (3984): C:/Windows/system32/cmd.exe exited; CPU time 36551.375000
22:55:13 (3984): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1012009483 bytes.
Dumping objects ->
{3835216} normal block at 0x0000026A83CF0990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000026A83CF1020, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x0000026A83CF1410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835183} normal block at 0x0000026A83CF0920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x0000026A83CF0D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835141} normal block at 0x0000026A83DE8F10, 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) : {3835128} normal block at 0x0000026A82377D90, 8 bytes long.
 Data: <  -&#130;j   > 00 00 2D 82 6A 02 00 00 
{3833963} normal block at 0x0000026A823784C0, 8 bytes long.
 Data: <@M&#231;&#131;j   > 40 4D E7 83 6A 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000026A82383EE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026A82366A50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000026A82385100, 16 bytes long.
 Data: < q8&#130;j           > 98 71 38 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026A823850B0, 16 bytes long.
 Data: <pq8&#130;j           > 70 71 38 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026A8237CE80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000026A82384E80, 16 bytes long.
 Data: <Hq8&#130;j           > 48 71 38 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026A82384FC0, 16 bytes long.
 Data: < q8&#130;j           > 20 71 38 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026A82384E30, 16 bytes long.
 Data: <&#248;p8&#130;j           > F8 70 38 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026A82385650, 16 bytes long.
 Data: <&#208;p8&#130;j           > D0 70 38 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026A8237D610, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000026A82385BF0, 16 bytes long.
 Data: <&#232;i6&#130;j           > E8 69 36 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026A8237CDC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000026A82384D90, 16 bytes long.
 Data: <&#192;i6&#130;j           > C0 69 36 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026A82385BA0, 16 bytes long.
 Data: < i6&#130;j           > 98 69 36 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026A82385560, 16 bytes long.
 Data: <pi6&#130;j           > 70 69 36 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026A823859C0, 16 bytes long.
 Data: <Hi6&#130;j           > 48 69 36 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026A82385420, 16 bytes long.
 Data: < i6&#130;j           > 20 69 36 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026A82385A60, 16 bytes long.
 Data: <&#248;h6&#130;j           > F8 68 36 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026A8237C640, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000026A82385010, 16 bytes long.
 Data: <&#208;h6&#130;j           > D0 68 36 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026A823668D0, 320 bytes long.
 Data: < P8&#130;j   @&#198;7&#130;j   > 10 50 38 82 6A 02 00 00 40 C6 37 82 6A 02 00 00 
{277} normal block at 0x0000026A82385510, 16 bytes long.
 Data: <&#176;p8&#130;j           > B0 70 38 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026A82384F70, 16 bytes long.
 Data: < p8&#130;j           > 88 70 38 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026A8237CC40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000026A82385920, 16 bytes long.
 Data: <`p8&#130;j           > 60 70 38 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026A8237D180, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000026A82385B50, 16 bytes long.
 Data: <&#168;o8&#130;j           > A8 6F 38 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026A82385380, 16 bytes long.
 Data: < o8&#130;j           > 80 6F 38 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026A82385830, 16 bytes long.
 Data: <Xo8&#130;j           > 58 6F 38 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026A823858D0, 16 bytes long.
 Data: <0o8&#130;j           > 30 6F 38 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026A82384DE0, 16 bytes long.
 Data: < o8&#130;j           > 08 6F 38 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026A82385B00, 16 bytes long.
 Data: <&#224;n8&#130;j           > E0 6E 38 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026A82385880, 16 bytes long.
 Data: <&#176;&#216;7&#130;j           > B0 D8 37 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026A8237D8B0, 40 bytes long.
 Data: < X8&#130;j     &#222;&#131;j   > 80 58 38 82 6A 02 00 00 10 8F DE 83 6A 02 00 00 
{263} normal block at 0x0000026A82385600, 16 bytes long.
 Data: <&#192;n8&#130;j           > C0 6E 38 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026A82385290, 16 bytes long.
 Data: < n8&#130;j           > 98 6E 38 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026A8237CFA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000026A823854C0, 16 bytes long.
 Data: <pn8&#130;j           > 70 6E 38 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026A82386E70, 992 bytes long.
 Data: <&#192;T8&#130;j   &#160;&#207;7&#130;j   > C0 54 38 82 6A 02 00 00 A0 CF 37 82 6A 02 00 00 
{95} normal block at 0x0000026A8237C940, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000026A82377D40, 16 bytes long.
 Data: <&#160;&#213;7&#130;j           > A0 D5 37 82 6A 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000026A8237D5A0, 40 bytes long.
 Data: <@}7&#130;j   @&#201;7&#130;j   > 40 7D 37 82 6A 02 00 00 40 C9 37 82 6A 02 00 00 
{72} normal block at 0x0000026A82378470, 16 bytes long.
 Data: < &#234;X &#247;           > 80 EA 58 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026A823778E0, 16 bytes long.
 Data: <@&#233;X &#247;           > 40 E9 58 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026A823777F0, 16 bytes long.
 Data: <&#248;WU &#247;           > F8 57 55 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026A82378380, 16 bytes long.
 Data: <&#216;WU &#247;           > D8 57 55 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026A823777A0, 16 bytes long.
 Data: <P U &#247;           > 50 04 55 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026A82377C50, 16 bytes long.
 Data: <0 U &#247;           > 30 04 55 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026A82377CF0, 16 bytes long.
 Data: <&#224; U &#247;           > E0 02 55 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026A82378330, 16 bytes long.
 Data: <  U &#247;           > 10 04 55 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026A82377DE0, 16 bytes long.
 Data: <p U &#247;           > 70 04 55 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026A82377A20, 16 bytes long.
 Data: < &#192;S &#247;           > 18 C0 53 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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