Task 38677377

Name test_549-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND1492_0
Workunit 31619251
Created 26 Oct 2026, 14:10:20 UTC
Sent 26 Oct 2026, 14:10:28 UTC
Report deadline 31 Oct 2026, 14:10:28 UTC
Received 26 Oct 2026, 14:46:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 23 min 40 sec
CPU time 20 min 42 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,239.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.16 MB
Peak swap size 12.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:23:38 (22600): wrapper (7.9.26016): starting
15:23:38 (22600): 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
15:23:39 (22600): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:23:39 (22600): 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\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 'C:\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
15:46:28 (22600): C:/Windows/system32/cmd.exe exited; CPU time 1242.437500
15:46:28 (22600): 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: 20547183 bytes.
Dumping objects ->
{3835250} normal block at 0x000001A6A3520E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001A6A35211E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001A6A3520A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x000001A6A3520AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001A6A3520990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000001A6A35CB2B0, 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) : {3835162} normal block at 0x000001A6A18A6A80, 8 bytes long.
 Data: <   &#161;&#166;   > 00 00 81 A1 A6 01 00 00 
{3833957} normal block at 0x000001A6A18A72A0, 8 bytes long.
 Data: <P&#215; &#161;&#166;   > 50 D7 98 A1 A6 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A6A18B15F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A6A18B2530, 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 0x000001A6A18B3080, 16 bytes long.
 Data: < =&#139;&#161;&#166;           > 18 3D 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A6A18B2AE0, 16 bytes long.
 Data: <&#240;<&#139;&#161;&#166;           > F0 3C 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A6A18AB6C0, 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 0x000001A6A18B2F40, 16 bytes long.
 Data: <&#200;<&#139;&#161;&#166;           > C8 3C 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A6A18B2A40, 16 bytes long.
 Data: <&#160;<&#139;&#161;&#166;           > A0 3C 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A6A18B2B80, 16 bytes long.
 Data: <x<&#139;&#161;&#166;           > 78 3C 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A6A18B2B30, 16 bytes long.
 Data: <P<&#139;&#161;&#166;           > 50 3C 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A6A18AD110, 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 0x000001A6A18B2810, 16 bytes long.
 Data: <&#200;$&#139;&#161;&#166;           > C8 24 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A6A18AC5C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001A6A18B29F0, 16 bytes long.
 Data: <&#160;$&#139;&#161;&#166;           > A0 24 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A6A18B33F0, 16 bytes long.
 Data: <x$&#139;&#161;&#166;           > 78 24 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A6A18B2680, 16 bytes long.
 Data: <P$&#139;&#161;&#166;           > 50 24 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A6A18B33A0, 16 bytes long.
 Data: <($&#139;&#161;&#166;           > 28 24 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A6A18B29A0, 16 bytes long.
 Data: < $&#139;&#161;&#166;           > 00 24 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A6A18B2A90, 16 bytes long.
 Data: <&#216;#&#139;&#161;&#166;           > D8 23 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A6A18AC320, 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 0x000001A6A18B2860, 16 bytes long.
 Data: <&#176;#&#139;&#161;&#166;           > B0 23 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A6A18B23B0, 320 bytes long.
 Data: <`(&#139;&#161;&#166;    &#195;&#138;&#161;&#166;   > 60 28 8B A1 A6 01 00 00 20 C3 8A A1 A6 01 00 00 
{274} normal block at 0x000001A6A18B3170, 16 bytes long.
 Data: <0<&#139;&#161;&#166;           > 30 3C 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A6A18B2DB0, 16 bytes long.
 Data: < <&#139;&#161;&#166;           > 08 3C 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A6A18ABAE0, 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 0x000001A6A18B2770, 16 bytes long.
 Data: <&#224;;&#139;&#161;&#166;           > E0 3B 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A6A18AC560, 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 0x000001A6A18B2630, 16 bytes long.
 Data: <(;&#139;&#161;&#166;           > 28 3B 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A6A18B2CC0, 16 bytes long.
 Data: < ;&#139;&#161;&#166;           > 00 3B 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A6A18B2EF0, 16 bytes long.
 Data: <&#216;:&#139;&#161;&#166;           > D8 3A 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A6A18B28B0, 16 bytes long.
 Data: <&#176;:&#139;&#161;&#166;           > B0 3A 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A6A18B3440, 16 bytes long.
 Data: < :&#139;&#161;&#166;           > 88 3A 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A6A18B32B0, 16 bytes long.
 Data: <`:&#139;&#161;&#166;           > 60 3A 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A6A18B3030, 16 bytes long.
 Data: <&#224;&#213;&#138;&#161;&#166;           > E0 D5 8A A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A6A18AD5E0, 40 bytes long.
 Data: <00&#139;&#161;&#166;   &#176;&#178;\&#163;&#166;   > 30 30 8B A1 A6 01 00 00 B0 B2 5C A3 A6 01 00 00 
{260} normal block at 0x000001A6A18B34E0, 16 bytes long.
 Data: <@:&#139;&#161;&#166;           > 40 3A 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A6A18B2D60, 16 bytes long.
 Data: < :&#139;&#161;&#166;           > 18 3A 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A6A18AC3E0, 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 0x000001A6A18B3350, 16 bytes long.
 Data: <&#240;9&#139;&#161;&#166;           > F0 39 8B A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A6A18B39F0, 992 bytes long.
 Data: <P3&#139;&#161;&#166;   &#224;&#195;&#138;&#161;&#166;   > 50 33 8B A1 A6 01 00 00 E0 C3 8A A1 A6 01 00 00 
{92} normal block at 0x000001A6A18ABDE0, 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 0x000001A6A18A72F0, 16 bytes long.
 Data: <&#176;&#211;&#138;&#161;&#166;           > B0 D3 8A A1 A6 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A6A18AD3B0, 40 bytes long.
 Data: <&#240;r&#138;&#161;&#166;   &#224;&#189;&#138;&#161;&#166;   > F0 72 8A A1 A6 01 00 00 E0 BD 8A A1 A6 01 00 00 
{69} normal block at 0x000001A6A18A6AD0, 16 bytes long.
 Data: < &#234;&#182; &#247;           > 80 EA B6 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A6A18A74D0, 16 bytes long.
 Data: <@&#233;&#182; &#247;           > 40 E9 B6 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A6A18A68A0, 16 bytes long.
 Data: <&#248;W&#179; &#247;           > F8 57 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A6A18A71B0, 16 bytes long.
 Data: <&#216;W&#179; &#247;           > D8 57 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A6A18A69E0, 16 bytes long.
 Data: <P &#179; &#247;           > 50 04 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A6A18A7110, 16 bytes long.
 Data: <0 &#179; &#247;           > 30 04 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A6A18A6A30, 16 bytes long.
 Data: <&#224; &#179; &#247;           > E0 02 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A6A18A7480, 16 bytes long.
 Data: <  &#179; &#247;           > 10 04 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A6A18A6800, 16 bytes long.
 Data: <p &#179; &#247;           > 70 04 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A6A18A6EE0, 16 bytes long.
 Data: < &#192;&#177; &#247;           > 18 C0 B1 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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