Task 38662078

Name test_164-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND2868_1
Workunit 31597580
Created 24 Oct 2026, 17:25:38 UTC
Sent 24 Oct 2026, 17:33:16 UTC
Report deadline 29 Oct 2026, 17:33:16 UTC
Received 24 Oct 2026, 20:52:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654728
Run time 51 min 8 sec
CPU time 51 min 8 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,255.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 685.35 MB
Peak swap size 3.83 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:45:34 (11856): wrapper (7.9.26016): starting
14:45:34 (11856): 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
14:45:35 (11856): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:45:35 (11856): 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
15:30:56 (11856): C:/Windows/system32/cmd.exe exited; CPU time 3068.609375
15:30:56 (11856): 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: 34851387 bytes.
Dumping objects ->
{3835276} normal block at 0x000002AEA6C04790, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000002AEA6C046B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000002AEA6C04480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000002AEA6C04B10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000002AEA6C04950, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000002AEA88A74E0, 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) : {3835188} normal block at 0x000002AEA6C00250, 8 bytes long.
 Data: <   &#167;&#174;   > 00 00 05 A7 AE 02 00 00 
{3833957} normal block at 0x000002AEA6C00340, 8 bytes long.
 Data: <&#208;H&#147;&#168;&#174;   > D0 48 93 A8 AE 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002AEA6C004F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AEA6BF6400, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002AEA6C05BE0, 16 bytes long.
 Data: <&#168;T&#192;&#166;&#174;           > A8 54 C0 A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AEA6C05D20, 16 bytes long.
 Data: < T&#192;&#166;&#174;           > 80 54 C0 A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AEA6BFF1F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002AEA6C05A50, 16 bytes long.
 Data: <XT&#192;&#166;&#174;           > 58 54 C0 A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AEA6C06360, 16 bytes long.
 Data: <0T&#192;&#166;&#174;           > 30 54 C0 A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AEA6C05E10, 16 bytes long.
 Data: < T&#192;&#166;&#174;           > 08 54 C0 A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AEA6C056E0, 16 bytes long.
 Data: <&#224;S&#192;&#166;&#174;           > E0 53 C0 A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AEA6C04720, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002AEA6C05EB0, 16 bytes long.
 Data: < &#142;&#191;&#166;&#174;           > 98 8E BF A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002AEA6BFEF50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002AEA6C059B0, 16 bytes long.
 Data: <p&#142;&#191;&#166;&#174;           > 70 8E BF A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AEA6C05730, 16 bytes long.
 Data: <H&#142;&#191;&#166;&#174;           > 48 8E BF A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AEA6C06180, 16 bytes long.
 Data: < &#142;&#191;&#166;&#174;           > 20 8E BF A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AEA6C057D0, 16 bytes long.
 Data: <&#248; &#191;&#166;&#174;           > F8 8D BF A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AEA6C06040, 16 bytes long.
 Data: <&#208; &#191;&#166;&#174;           > D0 8D BF A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AEA6C05910, 16 bytes long.
 Data: <&#168; &#191;&#166;&#174;           > A8 8D BF A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AEA6BFED70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002AEA6C055F0, 16 bytes long.
 Data: <  &#191;&#166;&#174;           > 80 8D BF A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AEA6BF8D80, 320 bytes long.
 Data: <&#240;U&#192;&#166;&#174;   p&#237;&#191;&#166;&#174;   > F0 55 C0 A6 AE 02 00 00 70 ED BF A6 AE 02 00 00 
{274} normal block at 0x000002AEA6C05A00, 16 bytes long.
 Data: <&#192;S&#192;&#166;&#174;           > C0 53 C0 A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AEA6C05690, 16 bytes long.
 Data: < S&#192;&#166;&#174;           > 98 53 C0 A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AEA6BFEAD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002AEA6C064F0, 16 bytes long.
 Data: <pS&#192;&#166;&#174;           > 70 53 C0 A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AEA6BFEA10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002AEA6C05870, 16 bytes long.
 Data: <&#184;R&#192;&#166;&#174;           > B8 52 C0 A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AEA6C06310, 16 bytes long.
 Data: < R&#192;&#166;&#174;           > 90 52 C0 A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AEA6C05D70, 16 bytes long.
 Data: <hR&#192;&#166;&#174;           > 68 52 C0 A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AEA6C05DC0, 16 bytes long.
 Data: <@R&#192;&#166;&#174;           > 40 52 C0 A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AEA6BFF9E0, 16 bytes long.
 Data: < R&#192;&#166;&#174;           > 18 52 C0 A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AEA6BFF8F0, 16 bytes long.
 Data: <&#240;Q&#192;&#166;&#174;           > F0 51 C0 A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AEA6BFF580, 16 bytes long.
 Data: <&#224;H&#192;&#166;&#174;           > E0 48 C0 A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AEA6C048E0, 40 bytes long.
 Data: < &#245;&#191;&#166;&#174;   &#224;t&#138;&#168;&#174;   > 80 F5 BF A6 AE 02 00 00 E0 74 8A A8 AE 02 00 00 
{260} normal block at 0x000002AEA6BFF850, 16 bytes long.
 Data: <&#208;Q&#192;&#166;&#174;           > D0 51 C0 A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AEA6BFF800, 16 bytes long.
 Data: <&#168;Q&#192;&#166;&#174;           > A8 51 C0 A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002AEA6BFE890, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002AEA6BFF530, 16 bytes long.
 Data: < Q&#192;&#166;&#174;           > 80 51 C0 A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002AEA6C05180, 992 bytes long.
 Data: <0&#245;&#191;&#166;&#174;    &#232;&#191;&#166;&#174;   > 30 F5 BF A6 AE 02 00 00 90 E8 BF A6 AE 02 00 00 
{92} normal block at 0x000002AEA6BFEDD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002AEA6BFFC60, 16 bytes long.
 Data: <&#192;&#238;&#190;&#166;&#174;           > C0 EE BE A6 AE 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002AEA6BEEEC0, 40 bytes long.
 Data: <`&#252;&#191;&#166;&#174;   &#208;&#237;&#191;&#166;&#174;   > 60 FC BF A6 AE 02 00 00 D0 ED BF A6 AE 02 00 00 
{69} normal block at 0x000002AEA6BFFF30, 16 bytes long.
 Data: < &#234;P&#186;&#247;           > 80 EA 50 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AEA6BFFFD0, 16 bytes long.
 Data: <@&#233;P&#186;&#247;           > 40 E9 50 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AEA6C00110, 16 bytes long.
 Data: <&#248;WM&#186;&#247;           > F8 57 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AEA6BFF620, 16 bytes long.
 Data: <&#216;WM&#186;&#247;           > D8 57 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AEA6BFFB70, 16 bytes long.
 Data: <P M&#186;&#247;           > 50 04 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AEA6BFFAD0, 16 bytes long.
 Data: <0 M&#186;&#247;           > 30 04 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AEA6BFFBC0, 16 bytes long.
 Data: <&#224; M&#186;&#247;           > E0 02 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AEA6C00200, 16 bytes long.
 Data: <  M&#186;&#247;           > 10 04 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AEA6BFF8A0, 16 bytes long.
 Data: <p M&#186;&#247;           > 70 04 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002AEA6C001B0, 16 bytes long.
 Data: < &#192;K&#186;&#247;           > 18 C0 4B BA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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