Task 38677761

Name test_881-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND0003_0
Workunit 31619617
Created 26 Oct 2026, 15:18:48 UTC
Sent 26 Oct 2026, 15:18:55 UTC
Report deadline 31 Oct 2026, 15:18:55 UTC
Received 26 Oct 2026, 16:59:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654846
Run time 49 min 24 sec
CPU time 42 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 669.19 MB
Peak swap size 3.08 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:09:04 (3668): wrapper (7.9.26016): starting
18:09:04 (3668): 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
18:09:06 (3668): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:09:06 (3668): 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 'D:\ProgramData\BOINC\slots\2\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 'D:\ProgramData\BOINC\slots\2\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
18:57:04 (3668): C:/Windows/system32/cmd.exe exited; CPU time 2551.421875
18:57:04 (3668): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 32837979 bytes.
Dumping objects ->
{3835253} normal block at 0x000002D40367E370, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x000002D40367F170, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000002D40367E920, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835220} normal block at 0x000002D401B9B770, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000002D401B9B700, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835178} normal block at 0x000002D4036C4220, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835167} normal block at 0x000002D401BA0380, 160 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) : {3835164} normal block at 0x000002D401B96F40, 8 bytes long.
 Data: <  &#179; &#212;   > 00 00 B3 01 D4 02 00 00 
{3834552} normal block at 0x000002D401BA0460, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000002D401B96720, 8 bytes long.
 Data: <&#240;&#166;&#184; &#212;   > F0 A6 B8 01 D4 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000002D401BA1260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D401B85BA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000002D401BA2980, 16 bytes long.
 Data: <&#232;I&#186; &#212;           > E8 49 BA 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D401BA2890, 16 bytes long.
 Data: <&#192;I&#186; &#212;           > C0 49 BA 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D401B9CA50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000002D401BA2FC0, 16 bytes long.
 Data: < I&#186; &#212;           > 98 49 BA 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D401BA26B0, 16 bytes long.
 Data: <pI&#186; &#212;           > 70 49 BA 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D401BA2840, 16 bytes long.
 Data: <HI&#186; &#212;           > 48 49 BA 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D401BA22F0, 16 bytes long.
 Data: < I&#186; &#212;           > 20 49 BA 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D401B9B8C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000002D401BA2610, 16 bytes long.
 Data: < &#187;&#184; &#212;           > 88 BB B8 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D401B9CE70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000002D401BA25C0, 16 bytes long.
 Data: <`&#187;&#184; &#212;           > 60 BB B8 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D401BA3100, 16 bytes long.
 Data: <8&#187;&#184; &#212;           > 38 BB B8 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D401BA27F0, 16 bytes long.
 Data: < &#187;&#184; &#212;           > 10 BB B8 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D401BA2570, 16 bytes long.
 Data: <&#232;&#186;&#184; &#212;           > E8 BA B8 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D401BA2C50, 16 bytes long.
 Data: <&#192;&#186;&#184; &#212;           > C0 BA B8 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D401BA2DE0, 16 bytes long.
 Data: < &#186;&#184; &#212;           > 98 BA B8 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D401B9D230, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{269} normal block at 0x000002D401BA31F0, 16 bytes long.
 Data: <p&#186;&#184; &#212;           > 70 BA B8 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D401B8BA70, 320 bytes long.
 Data: <&#240;1&#186; &#212;   0&#210;&#185; &#212;   > F0 31 BA 01 D4 02 00 00 30 D2 B9 01 D4 02 00 00 
{267} normal block at 0x000002D401BA3010, 16 bytes long.
 Data: < I&#186; &#212;           > 00 49 BA 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D401BA30B0, 16 bytes long.
 Data: <&#216;H&#186; &#212;           > D8 48 BA 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D401B9D3B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000002D401BA2F20, 16 bytes long.
 Data: <&#176;H&#186; &#212;           > B0 48 BA 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D401B9CE10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000002D401BA27A0, 16 bytes long.
 Data: <&#248;G&#186; &#212;           > F8 47 BA 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D401BA3060, 16 bytes long.
 Data: <&#208;G&#186; &#212;           > D0 47 BA 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D401BA2520, 16 bytes long.
 Data: <&#168;G&#186; &#212;           > A8 47 BA 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D401BA2660, 16 bytes long.
 Data: < G&#186; &#212;           > 80 47 BA 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002D401BA2930, 16 bytes long.
 Data: <XG&#186; &#212;           > 58 47 BA 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002D401BA2480, 16 bytes long.
 Data: <0G&#186; &#212;           > 30 47 BA 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002D401BA2B10, 16 bytes long.
 Data: < &#179;&#185; &#212;           > 80 B3 B9 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002D401B9B380, 40 bytes long.
 Data: < +&#186; &#212;    Bl &#212;   > 10 2B BA 01 D4 02 00 00 20 42 6C 03 D4 02 00 00 
{253} normal block at 0x000002D401BA28E0, 16 bytes long.
 Data: < G&#186; &#212;           > 10 47 BA 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002D401BA2430, 16 bytes long.
 Data: <&#232;F&#186; &#212;           > E8 46 BA 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002D401B9CDB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000002D401BA23E0, 16 bytes long.
 Data: <&#192;F&#186; &#212;           > C0 46 BA 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000002D401BA46C0, 992 bytes long.
 Data: <&#224;#&#186; &#212;   &#176;&#205;&#185; &#212;   > E0 23 BA 01 D4 02 00 00 B0 CD B9 01 D4 02 00 00 
{85} normal block at 0x000002D401B9D890, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000002D401B97120, 16 bytes long.
 Data: <@&#181;&#185; &#212;           > 40 B5 B9 01 D4 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002D401B9B540, 40 bytes long.
 Data: < q&#185; &#212;    &#216;&#185; &#212;   > 20 71 B9 01 D4 02 00 00 90 D8 B9 01 D4 02 00 00 
{62} normal block at 0x000002D401B972B0, 16 bytes long.
 Data: < &#234; &#237;&#247;           > 80 EA 01 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D401B968B0, 16 bytes long.
 Data: <@&#233; &#237;&#247;           > 40 E9 01 ED F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002D401B96680, 16 bytes long.
 Data: <&#248;W&#254;&#236;&#247;           > F8 57 FE EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002D401B96DB0, 16 bytes long.
 Data: <&#216;W&#254;&#236;&#247;           > D8 57 FE EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002D401B96B30, 16 bytes long.
 Data: <P &#254;&#236;&#247;           > 50 04 FE EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002D401B96BD0, 16 bytes long.
 Data: <0 &#254;&#236;&#247;           > 30 04 FE EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002D401B96D10, 16 bytes long.
 Data: <&#224; &#254;&#236;&#247;           > E0 02 FE EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002D401B96AE0, 16 bytes long.
 Data: <  &#254;&#236;&#247;           > 10 04 FE EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002D401B973F0, 16 bytes long.
 Data: <p &#254;&#236;&#247;           > 70 04 FE EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002D401B96D60, 16 bytes long.
 Data: < &#192;&#252;&#236;&#247;           > 18 C0 FC EC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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