Task 38676996

Name test_795-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND8987_1
Workunit 31618633
Created 26 Oct 2026, 12:56:45 UTC
Sent 26 Oct 2026, 12:56:52 UTC
Report deadline 31 Oct 2026, 12:56:52 UTC
Received 26 Oct 2026, 14:17:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641542
Run time 1 hours 18 min 39 sec
CPU time 1 hours 15 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,827.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.48 MB
Peak swap size 6.86 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:00:28 (26980): wrapper (7.9.26016): starting
13:00:28 (26980): 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
13:00:30 (26980): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:00:30 (26980): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' is not recognized as an internal or external command,
operable program or batch file.
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\10\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\10\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
14:17:28 (26980): C:/Windows/system32/cmd.exe exited; CPU time 4530.656250
14:17:28 (26980): 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: 73652305 bytes.
Dumping objects ->
{3835543} normal block at 0x000001840C1EEA80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000001840A4D6B90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835521} normal block at 0x000001840A4D6B20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835510} normal block at 0x000001840A4D6F10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x000001840A4D6810, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835468} normal block at 0x000001840C23B730, 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) : {3835455} normal block at 0x000001840A4CF840, 8 bytes long.
 Data: <  &#163; &#132;   > 00 00 A3 0A 84 01 00 00 
{3833971} normal block at 0x000001840A4CF750, 8 bytes long.
 Data: < &#181;O &#132;   > 00 B5 4F 0A 84 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001840A4D3A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001840A4C1AF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001840A4D7B10, 16 bytes long.
 Data: < &#131;M &#132;           > 08 83 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001840A4D7020, 16 bytes long.
 Data: <&#224;&#130;M &#132;           > E0 82 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001840A4D1DE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001840A4D72F0, 16 bytes long.
 Data: <&#184;&#130;M &#132;           > B8 82 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001840A4D7700, 16 bytes long.
 Data: < &#130;M &#132;           > 90 82 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001840A4D74D0, 16 bytes long.
 Data: <h&#130;M &#132;           > 68 82 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001840A4D72A0, 16 bytes long.
 Data: <@&#130;M &#132;           > 40 82 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001840A4D6C70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001840A4D77A0, 16 bytes long.
 Data: <&#232; M &#132;           > E8 0F 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001840A4D17E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001840A4D7250, 16 bytes long.
 Data: <&#192; M &#132;           > C0 0F 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001840A4D7AC0, 16 bytes long.
 Data: <  M &#132;           > 98 0F 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001840A4D7480, 16 bytes long.
 Data: <p M &#132;           > 70 0F 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001840A4D7ED0, 16 bytes long.
 Data: <H M &#132;           > 48 0F 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001840A4D7E80, 16 bytes long.
 Data: <  M &#132;           > 20 0F 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001840A4D7C00, 16 bytes long.
 Data: <&#248; M &#132;           > F8 0E 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001840A4D1C60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001840A4D7390, 16 bytes long.
 Data: <&#208; M &#132;           > D0 0E 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001840A4D0ED0, 320 bytes long.
 Data: < sM &#132;   ` M &#132;   > 90 73 4D 0A 84 01 00 00 60 1C 4D 0A 84 01 00 00 
{281} normal block at 0x000001840A4D71B0, 16 bytes long.
 Data: < &#130;M &#132;           > 20 82 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001840A4D70C0, 16 bytes long.
 Data: <&#248; M &#132;           > F8 81 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001840A4D1960, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001840A4D7F70, 16 bytes long.
 Data: <&#208; M &#132;           > D0 81 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001840A4D14E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001840A4D7930, 16 bytes long.
 Data: <  M &#132;           > 18 81 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001840A4D7340, 16 bytes long.
 Data: <&#240; M &#132;           > F0 80 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001840A4D77F0, 16 bytes long.
 Data: <&#200; M &#132;           > C8 80 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001840A4D7F20, 16 bytes long.
 Data: <&#160; M &#132;           > A0 80 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001840A4D7DE0, 16 bytes long.
 Data: <x M &#132;           > 78 80 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001840A4D78E0, 16 bytes long.
 Data: <P M &#132;           > 50 80 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001840A4D79D0, 16 bytes long.
 Data: <@jM &#132;           > 40 6A 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001840A4D6A40, 40 bytes long.
 Data: <&#208;yM &#132;   0&#183;# &#132;   > D0 79 4D 0A 84 01 00 00 30 B7 23 0C 84 01 00 00 
{267} normal block at 0x000001840A4D7D90, 16 bytes long.
 Data: <0 M &#132;           > 30 80 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001840A4D73E0, 16 bytes long.
 Data: <  M &#132;           > 08 80 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001840A4D1D80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001840A4D7200, 16 bytes long.
 Data: <&#224; M &#132;           > E0 7F 4D 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001840A4D7FE0, 992 bytes long.
 Data: < rM &#132;     M &#132;   > 00 72 4D 0A 84 01 00 00 80 1D 4D 0A 84 01 00 00 
{99} normal block at 0x000001840A4D13C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001840A4CFED0, 16 bytes long.
 Data: < /L &#132;           > 00 2F 4C 0A 84 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001840A4C2F00, 40 bytes long.
 Data: <&#208;&#254;L &#132;   &#192; M &#132;   > D0 FE 4C 0A 84 01 00 00 C0 13 4D 0A 84 01 00 00 
{76} normal block at 0x000001840A4CF7A0, 16 bytes long.
 Data: < &#234;&#147;4&#247;           > 80 EA 93 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001840A4CF890, 16 bytes long.
 Data: <@&#233;&#147;4&#247;           > 40 E9 93 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001840A4CFF70, 16 bytes long.
 Data: <&#248;W 4&#247;           > F8 57 90 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001840A4CF570, 16 bytes long.
 Data: <&#216;W 4&#247;           > D8 57 90 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001840A4CFC00, 16 bytes long.
 Data: <P  4&#247;           > 50 04 90 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001840A4CF660, 16 bytes long.
 Data: <0  4&#247;           > 30 04 90 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001840A4D00B0, 16 bytes long.
 Data: <&#224;  4&#247;           > E0 02 90 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001840A4CFE30, 16 bytes long.
 Data: <   4&#247;           > 10 04 90 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001840A4CFBB0, 16 bytes long.
 Data: <p  4&#247;           > 70 04 90 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001840A4CFE80, 16 bytes long.
 Data: < &#192;&#142;4&#247;           > 18 C0 8E 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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