Task 38667398

Name test_25-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND7845_0
Workunit 31610029
Created 25 Oct 2026, 7:45:28 UTC
Sent 25 Oct 2026, 7:45:30 UTC
Report deadline 30 Oct 2026, 7:45:30 UTC
Received 25 Oct 2026, 9:22:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652183
Run time 23 min 13 sec
CPU time 20 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,325.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.65 MB
Peak swap size 11.45 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:58:44 (24108): wrapper (7.9.26016): starting
02:58:44 (24108): 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
02:58:45 (24108): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:58:45 (24108): 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\14\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\14\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
03:22:09 (24108): C:/Windows/system32/cmd.exe exited; CPU time 1243.484375
03:22:09 (24108): 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: 29028027 bytes.
Dumping objects ->
{3835255} normal block at 0x0000028141BA20A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x0000028141BA2030, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000028141BA1D20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835222} normal block at 0x0000028141BA1C40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000028141BA1FC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835180} normal block at 0x00000281438BA1B0, 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) : {3835167} normal block at 0x0000028141B9C880, 8 bytes long.
 Data: <  &#182;A    > 00 00 B6 41 81 02 00 00 
{3833957} normal block at 0x0000028141B9C0B0, 8 bytes long.
 Data: <  &#150;C    > 20 0B 96 43 81 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000028141B9E850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028141B95380, 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 0x0000028141BA3A10, 16 bytes long.
 Data: <&#184;*&#186;A            > B8 2A BA 41 81 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028141BA2E80, 16 bytes long.
 Data: < *&#186;A            > 90 2A BA 41 81 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028141B9CF20, 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 0x0000028141BA39C0, 16 bytes long.
 Data: <h*&#186;A            > 68 2A BA 41 81 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028141BA2DE0, 16 bytes long.
 Data: <@*&#186;A            > 40 2A BA 41 81 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028141BA2D90, 16 bytes long.
 Data: < *&#186;A            > 18 2A BA 41 81 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028141BA2F70, 16 bytes long.
 Data: <&#240;)&#186;A            > F0 29 BA 41 81 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028141BA1D90, 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 0x0000028141BA3060, 16 bytes long.
 Data: <&#168;&#179;&#184;A            > A8 B3 B8 41 81 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028141B9D700, 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 0x0000028141BA3AB0, 16 bytes long.
 Data: < &#179;&#184;A            > 80 B3 B8 41 81 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028141BA3010, 16 bytes long.
 Data: <X&#179;&#184;A            > 58 B3 B8 41 81 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028141BA2D40, 16 bytes long.
 Data: <0&#179;&#184;A            > 30 B3 B8 41 81 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028141BA3A60, 16 bytes long.
 Data: < &#179;&#184;A            > 08 B3 B8 41 81 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028141BA2FC0, 16 bytes long.
 Data: <&#224;&#178;&#184;A            > E0 B2 B8 41 81 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028141BA2E30, 16 bytes long.
 Data: <&#184;&#178;&#184;A            > B8 B2 B8 41 81 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028141B9D460, 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 0x0000028141BA3560, 16 bytes long.
 Data: < &#178;&#184;A            > 90 B2 B8 41 81 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028141B8B290, 320 bytes long.
 Data: <`5&#186;A    `&#212;&#185;A    > 60 35 BA 41 81 02 00 00 60 D4 B9 41 81 02 00 00 
{274} normal block at 0x0000028141BA3100, 16 bytes long.
 Data: <&#208;)&#186;A            > D0 29 BA 41 81 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028141BA3650, 16 bytes long.
 Data: <&#168;)&#186;A            > A8 29 BA 41 81 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028141B9D760, 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 0x0000028141BA3240, 16 bytes long.
 Data: < )&#186;A            > 80 29 BA 41 81 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028141B9D0A0, 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 0x0000028141BA30B0, 16 bytes long.
 Data: <&#200;(&#186;A            > C8 28 BA 41 81 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028141BA33D0, 16 bytes long.
 Data: <&#160;(&#186;A            > A0 28 BA 41 81 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028141BA2C00, 16 bytes long.
 Data: <x(&#186;A            > 78 28 BA 41 81 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028141BA36A0, 16 bytes long.
 Data: <P(&#186;A            > 50 28 BA 41 81 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028141BA37E0, 16 bytes long.
 Data: <((&#186;A            > 28 28 BA 41 81 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028141B9BE30, 16 bytes long.
 Data: < (&#186;A            > 00 28 BA 41 81 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028141B9C830, 16 bytes long.
 Data: <`"&#186;A            > 60 22 BA 41 81 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028141BA2260, 40 bytes long.
 Data: <0&#200;&#185;A    &#176;&#161;&#139;C    > 30 C8 B9 41 81 02 00 00 B0 A1 8B 43 81 02 00 00 
{260} normal block at 0x0000028141B9C6F0, 16 bytes long.
 Data: <&#224;'&#186;A            > E0 27 BA 41 81 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028141B9C510, 16 bytes long.
 Data: <&#184;'&#186;A            > B8 27 BA 41 81 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028141B9CE00, 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 0x0000028141B9C7E0, 16 bytes long.
 Data: < '&#186;A            > 90 27 BA 41 81 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000028141BA2790, 992 bytes long.
 Data: <&#224;&#199;&#185;A     &#206;&#185;A    > E0 C7 B9 41 81 02 00 00 00 CE B9 41 81 02 00 00 
{92} normal block at 0x0000028141B9D340, 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 0x0000028141B9C060, 16 bytes long.
 Data: <P&#219;&#184;A            > 50 DB B8 41 81 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000028141B8DB50, 40 bytes long.
 Data: <`&#192;&#185;A    @&#211;&#185;A    > 60 C0 B9 41 81 02 00 00 40 D3 B9 41 81 02 00 00 
{69} normal block at 0x0000028141B9BF70, 16 bytes long.
 Data: < &#234; k&#247;           > 80 EA 88 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028141B9BE80, 16 bytes long.
 Data: <@&#233; k&#247;           > 40 E9 88 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028141B9BCA0, 16 bytes long.
 Data: <&#248;W&#133;k&#247;           > F8 57 85 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028141B9C150, 16 bytes long.
 Data: <&#216;W&#133;k&#247;           > D8 57 85 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028141B9C010, 16 bytes long.
 Data: <P &#133;k&#247;           > 50 04 85 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028141B9CA10, 16 bytes long.
 Data: <0 &#133;k&#247;           > 30 04 85 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028141B9C3D0, 16 bytes long.
 Data: <&#224; &#133;k&#247;           > E0 02 85 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028141B9C6A0, 16 bytes long.
 Data: <  &#133;k&#247;           > 10 04 85 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028141B9BFC0, 16 bytes long.
 Data: <p &#133;k&#247;           > 70 04 85 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028141B9BC50, 16 bytes long.
 Data: < &#192;&#131;k&#247;           > 18 C0 83 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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