Task 38689494

Name test_408-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND6092_0
Workunit 31630744
Created 28 Oct 2026, 21:20:50 UTC
Sent 28 Oct 2026, 21:20:54 UTC
Report deadline 2 Nov 2026, 21:20:54 UTC
Received 28 Oct 2026, 22:10:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 559474
Run time 34 min 22 sec
CPU time 31 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,142.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 679.60 MB
Peak swap size 6.75 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:37:39 (624): wrapper (7.9.26016): starting
14:37:39 (624): 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
14:37:41 (624): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:37:41 (624): 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 'E:\ProgramData\BOINC\slots\17\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 'E:\ProgramData\BOINC\slots\17\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
15:09:57 (624): C:/Windows/system32/cmd.exe exited; CPU time 1897.687500
15:09:57 (624): 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: 39745961 bytes.
Dumping objects ->
{3835207} normal block at 0x000002A6A69210B0, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000002A6A6920A20, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000002A6A6921430, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835174} normal block at 0x000002A6A6920B70, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x000002A6A69216D0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835132} normal block at 0x000002A6A69CBCC0, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835119} normal block at 0x000002A6A4D96390, 8 bytes long.
 Data: <  &#215;&#164;&#166;   > 00 00 D7 A4 A6 02 00 00 
{3833955} normal block at 0x000002A6A4D96840, 8 bytes long.
 Data: <PP&#171;&#166;&#166;   > 50 50 AB A6 A6 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002A6A4D9FF60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A6A4D85C50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002A6A4DA1090, 16 bytes long.
 Data: <H5&#218;&#164;&#166;           > 48 35 DA A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A6A4DA0FF0, 16 bytes long.
 Data: < 5&#218;&#164;&#166;           > 20 35 DA A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A6A4D9D240, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002A6A4DA1C20, 16 bytes long.
 Data: <&#248;4&#218;&#164;&#166;           > F8 34 DA A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A6A4DA0F50, 16 bytes long.
 Data: <&#208;4&#218;&#164;&#166;           > D0 34 DA A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A6A4DA1AE0, 16 bytes long.
 Data: <&#168;4&#218;&#164;&#166;           > A8 34 DA A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A6A4DA1A90, 16 bytes long.
 Data: < 4&#218;&#164;&#166;           > 80 34 DA A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A6A4D9B430, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002A6A4DA1180, 16 bytes long.
 Data: <&#232;[&#216;&#164;&#166;           > E8 5B D8 A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A6A4D9D1E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002A6A4DA1040, 16 bytes long.
 Data: <&#192;[&#216;&#164;&#166;           > C0 5B D8 A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A6A4DA1720, 16 bytes long.
 Data: < [&#216;&#164;&#166;           > 98 5B D8 A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A6A4DA0EB0, 16 bytes long.
 Data: <p[&#216;&#164;&#166;           > 70 5B D8 A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A6A4DA1A40, 16 bytes long.
 Data: <H[&#216;&#164;&#166;           > 48 5B D8 A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A6A4DA19F0, 16 bytes long.
 Data: < [&#216;&#164;&#166;           > 20 5B D8 A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A6A4DA0E10, 16 bytes long.
 Data: <&#248;Z&#216;&#164;&#166;           > F8 5A D8 A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A6A4D9CFA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002A6A4DA13B0, 16 bytes long.
 Data: <&#208;Z&#216;&#164;&#166;           > D0 5A D8 A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A6A4D85AD0, 320 bytes long.
 Data: <&#176; &#218;&#164;&#166;   &#160;&#207;&#217;&#164;&#166;   > B0 13 DA A4 A6 02 00 00 A0 CF D9 A4 A6 02 00 00 
{273} normal block at 0x000002A6A4DA1B30, 16 bytes long.
 Data: <`4&#218;&#164;&#166;           > 60 34 DA A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A6A4DA16D0, 16 bytes long.
 Data: <84&#218;&#164;&#166;           > 38 34 DA A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A6A4D9CA60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002A6A4DA1310, 16 bytes long.
 Data: < 4&#218;&#164;&#166;           > 10 34 DA A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A6A4D9D120, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002A6A4DA0DC0, 16 bytes long.
 Data: <X3&#218;&#164;&#166;           > 58 33 DA A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A6A4DA1950, 16 bytes long.
 Data: <03&#218;&#164;&#166;           > 30 33 DA A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A6A4DA19A0, 16 bytes long.
 Data: < 3&#218;&#164;&#166;           > 08 33 DA A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A6A4DA1BD0, 16 bytes long.
 Data: <&#224;2&#218;&#164;&#166;           > E0 32 DA A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A6A4DA15E0, 16 bytes long.
 Data: <&#184;2&#218;&#164;&#166;           > B8 32 DA A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A6A4DA1900, 16 bytes long.
 Data: < 2&#218;&#164;&#166;           > 90 32 DA A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A6A4DA18B0, 16 bytes long.
 Data: <&#192;&#179;&#217;&#164;&#166;           > C0 B3 D9 A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A6A4D9B3C0, 40 bytes long.
 Data: <&#176; &#218;&#164;&#166;   &#192;&#188;&#156;&#166;&#166;   > B0 18 DA A4 A6 02 00 00 C0 BC 9C A6 A6 02 00 00 
{259} normal block at 0x000002A6A4DA1CC0, 16 bytes long.
 Data: <p2&#218;&#164;&#166;           > 70 32 DA A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A6A4DA1C70, 16 bytes long.
 Data: <H2&#218;&#164;&#166;           > 48 32 DA A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A6A4D9C940, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002A6A4DA1B80, 16 bytes long.
 Data: < 2&#218;&#164;&#166;           > 20 32 DA A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A6A4DA3220, 992 bytes long.
 Data: <  &#218;&#164;&#166;   @&#201;&#217;&#164;&#166;   > 80 1B DA A4 A6 02 00 00 40 C9 D9 A4 A6 02 00 00 
{91} normal block at 0x000002A6A4D9CF40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002A6A4D963E0, 16 bytes long.
 Data: <&#176;&#183;&#217;&#164;&#166;           > B0 B7 D9 A4 A6 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002A6A4D9B7B0, 40 bytes long.
 Data: <&#224;c&#217;&#164;&#166;   @&#207;&#217;&#164;&#166;   > E0 63 D9 A4 A6 02 00 00 40 CF D9 A4 A6 02 00 00 
{68} normal block at 0x000002A6A4D96FC0, 16 bytes long.
 Data: < &#234;&#234;C&#247;           > 80 EA EA 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A6A4D96F70, 16 bytes long.
 Data: <@&#233;&#234;C&#247;           > 40 E9 EA 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A6A4D96DE0, 16 bytes long.
 Data: <&#248;W&#231;C&#247;           > F8 57 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A6A4D96F20, 16 bytes long.
 Data: <&#216;W&#231;C&#247;           > D8 57 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A6A4D96520, 16 bytes long.
 Data: <P &#231;C&#247;           > 50 04 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A6A4D96CA0, 16 bytes long.
 Data: <0 &#231;C&#247;           > 30 04 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A6A4D96E80, 16 bytes long.
 Data: <&#224; &#231;C&#247;           > E0 02 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A6A4D97290, 16 bytes long.
 Data: <  &#231;C&#247;           > 10 04 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A6A4D969D0, 16 bytes long.
 Data: <p &#231;C&#247;           > 70 04 E7 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A6A4D96D40, 16 bytes long.
 Data: < &#192;&#229;C&#247;           > 18 C0 E5 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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