Task 38650592

Name test_427-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND3200_0
Workunit 31595085
Created 23 Oct 2026, 23:48:24 UTC
Sent 24 Oct 2026, 0:52:56 UTC
Report deadline 29 Oct 2026, 0:52:56 UTC
Received 25 Oct 2026, 15:25:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 597727
Run time 1 hours 36 min 43 sec
CPU time 1 hours 33 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,606.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.74 MB
Peak swap size 6.86 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:48:50 (65368): wrapper (7.9.26016): starting
09:48:50 (65368): 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
09:48:52 (65368): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:48:52 (65368): 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\9\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\9\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
11:25:11 (65368): C:/Windows/system32/cmd.exe exited; CPU time 5631.703125
11:25:11 (65368): 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: 110612085 bytes.
Dumping objects ->
{3835536} normal block at 0x000001F172DBD540, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x000001F172DBD4D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835514} normal block at 0x000001F172DBC7B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835503} normal block at 0x000001F1712A4CB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x000001F1712A4C40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835461} normal block at 0x000001F172E05FD0, 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) : {3835448} normal block at 0x000001F17129DE20, 8 bytes long.
 Data: <  tq&#241;   > 00 00 74 71 F1 01 00 00 
{3833965} normal block at 0x000001F17129E050, 8 bytes long.
 Data: <&#176;&#227;&#209;r&#241;   > B0 E3 D1 72 F1 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001F1712A1550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F171296510, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001F1712A57B0, 16 bytes long.
 Data: < i*q&#241;           > 08 69 2A 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F1712A5FD0, 16 bytes long.
 Data: <&#224;h*q&#241;           > E0 68 2A 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F17129F220, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001F1712A5C60, 16 bytes long.
 Data: <&#184;h*q&#241;           > B8 68 2A 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F1712A62F0, 16 bytes long.
 Data: < h*q&#241;           > 90 68 2A 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F1712A59E0, 16 bytes long.
 Data: <hh*q&#241;           > 68 68 2A 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F1712A5F80, 16 bytes long.
 Data: <@h*q&#241;           > 40 68 2A 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F1712A50A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001F1712A5E90, 16 bytes long.
 Data: <X&#232;)q&#241;           > 58 E8 29 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F17129F700, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001F1712A63E0, 16 bytes long.
 Data: <0&#232;)q&#241;           > 30 E8 29 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F1712A6340, 16 bytes long.
 Data: < &#232;)q&#241;           > 08 E8 29 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F1712A6110, 16 bytes long.
 Data: <&#224;&#231;)q&#241;           > E0 E7 29 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F1712A5E40, 16 bytes long.
 Data: <&#184;&#231;)q&#241;           > B8 E7 29 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F1712A5760, 16 bytes long.
 Data: < &#231;)q&#241;           > 90 E7 29 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F1712A5B70, 16 bytes long.
 Data: <h&#231;)q&#241;           > 68 E7 29 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F17129F760, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001F1712A6250, 16 bytes long.
 Data: <@&#231;)q&#241;           > 40 E7 29 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F17129E740, 320 bytes long.
 Data: <Pb*q&#241;   `&#247;)q&#241;   > 50 62 2A 71 F1 01 00 00 60 F7 29 71 F1 01 00 00 
{278} normal block at 0x000001F1712A5850, 16 bytes long.
 Data: < h*q&#241;           > 20 68 2A 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F1712A62A0, 16 bytes long.
 Data: <&#248;g*q&#241;           > F8 67 2A 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F17129F3A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001F1712A5620, 16 bytes long.
 Data: <&#208;g*q&#241;           > D0 67 2A 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F17129F640, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001F1712A5990, 16 bytes long.
 Data: < g*q&#241;           > 18 67 2A 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F1712A5D00, 16 bytes long.
 Data: <&#240;f*q&#241;           > F0 66 2A 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F1712A6200, 16 bytes long.
 Data: <&#200;f*q&#241;           > C8 66 2A 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F1712A6160, 16 bytes long.
 Data: <&#160;f*q&#241;           > A0 66 2A 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F1712A5C10, 16 bytes long.
 Data: <xf*q&#241;           > 78 66 2A 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F1712A5F30, 16 bytes long.
 Data: <Pf*q&#241;           > 50 66 2A 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F1712A58A0, 16 bytes long.
 Data: <&#192;O*q&#241;           > C0 4F 2A 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F1712A4FC0, 40 bytes long.
 Data: <&#160;X*q&#241;   &#208;_&#224;r&#241;   > A0 58 2A 71 F1 01 00 00 D0 5F E0 72 F1 01 00 00 
{264} normal block at 0x000001F1712A6570, 16 bytes long.
 Data: <0f*q&#241;           > 30 66 2A 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F1712A5EE0, 16 bytes long.
 Data: < f*q&#241;           > 08 66 2A 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F17129F8E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001F1712A5800, 16 bytes long.
 Data: <&#224;e*q&#241;           > E0 65 2A 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F1712A65E0, 992 bytes long.
 Data: < X*q&#241;   &#224;&#248;)q&#241;   > 00 58 2A 71 F1 01 00 00 E0 F8 29 71 F1 01 00 00 
{96} normal block at 0x000001F17129F5E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001F17129E1E0, 16 bytes long.
 Data: < M*q&#241;           > 20 4D 2A 71 F1 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001F1712A4D20, 40 bytes long.
 Data: <&#224;&#225;)q&#241;   &#224;&#245;)q&#241;   > E0 E1 29 71 F1 01 00 00 E0 F5 29 71 F1 01 00 00 
{73} normal block at 0x000001F17129D560, 16 bytes long.
 Data: < &#234;&#190;E&#246;           > 80 EA BE 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F17129DB50, 16 bytes long.
 Data: <@&#233;&#190;E&#246;           > 40 E9 BE 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F17129D7E0, 16 bytes long.
 Data: <&#248;W&#187;E&#246;           > F8 57 BB 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F17129DDD0, 16 bytes long.
 Data: <&#216;W&#187;E&#246;           > D8 57 BB 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F17129E190, 16 bytes long.
 Data: <P &#187;E&#246;           > 50 04 BB 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F17129DEC0, 16 bytes long.
 Data: <0 &#187;E&#246;           > 30 04 BB 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F17129D3D0, 16 bytes long.
 Data: <&#224; &#187;E&#246;           > E0 02 BB 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F17129D510, 16 bytes long.
 Data: <  &#187;E&#246;           > 10 04 BB 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F17129DBA0, 16 bytes long.
 Data: <p &#187;E&#246;           > 70 04 BB 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F17129D4C0, 16 bytes long.
 Data: < &#192;&#185;E&#246;           > 18 C0 B9 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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