Task 38659511

Name test_1505-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND0092_0
Workunit 31603056
Created 24 Oct 2026, 13:28:23 UTC
Sent 24 Oct 2026, 15:41:38 UTC
Report deadline 29 Oct 2026, 15:41:38 UTC
Received 24 Oct 2026, 16:26:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 635136
Run time 33 min 9 sec
CPU time 31 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,219.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 660.53 MB
Peak swap size 5.25 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:52:47 (14292): wrapper (7.9.26016): starting
16:52:47 (14292): 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
16:52:48 (14292): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:52:48 (14292): 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\1\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\1\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
17:25:26 (14292): C:/Windows/system32/cmd.exe exited; CPU time 1908.125000
17:25:26 (14292): 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: 36599295 bytes.
Dumping objects ->
{3835188} normal block at 0x000001F0B9230ED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x000001F0B9230840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x000001F0B9230F40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835155} normal block at 0x000001F0B92311E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x000001F0B9230A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835113} normal block at 0x000001F0B934B910, 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) : {3835100} normal block at 0x000001F0B77B6BE0, 8 bytes long.
 Data: <  $&#185;&#240;   > 00 00 24 B9 F0 01 00 00 
{3833951} normal block at 0x000001F0B77B6640, 8 bytes long.
 Data: <@@C&#185;&#240;   > 40 40 43 B9 F0 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001F0B77C1140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F0B77AAAD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001F0B77C2DB0, 16 bytes long.
 Data: <x7|&#183;&#240;           > 78 37 7C B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F0B77C2540, 16 bytes long.
 Data: <P7|&#183;&#240;           > 50 37 7C B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F0B77BCF40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001F0B77C23B0, 16 bytes long.
 Data: <(7|&#183;&#240;           > 28 37 7C B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F0B77C2130, 16 bytes long.
 Data: < 7|&#183;&#240;           > 00 37 7C B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F0B77C2720, 16 bytes long.
 Data: <&#216;6|&#183;&#240;           > D8 36 7C B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F0B77C2680, 16 bytes long.
 Data: <&#176;6|&#183;&#240;           > B0 36 7C B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F0B77BB5B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001F0B77C2C70, 16 bytes long.
 Data: < &#197;{&#183;&#240;           > 88 C5 7B B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F0B77BC640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001F0B77C24F0, 16 bytes long.
 Data: <`&#197;{&#183;&#240;           > 60 C5 7B B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F0B77C2450, 16 bytes long.
 Data: <8&#197;{&#183;&#240;           > 38 C5 7B B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F0B77C29A0, 16 bytes long.
 Data: < &#197;{&#183;&#240;           > 10 C5 7B B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F0B77C2360, 16 bytes long.
 Data: <&#232;&#196;{&#183;&#240;           > E8 C4 7B B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F0B77C28B0, 16 bytes long.
 Data: <&#192;&#196;{&#183;&#240;           > C0 C4 7B B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F0B77C20E0, 16 bytes long.
 Data: < &#196;{&#183;&#240;           > 98 C4 7B B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F0B77BD540, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001F0B77C2A90, 16 bytes long.
 Data: <p&#196;{&#183;&#240;           > 70 C4 7B B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F0B77BC470, 320 bytes long.
 Data: < *|&#183;&#240;   @&#213;{&#183;&#240;   > 90 2A 7C B7 F0 01 00 00 40 D5 7B B7 F0 01 00 00 
{271} normal block at 0x000001F0B77C2C20, 16 bytes long.
 Data: < 6|&#183;&#240;           > 90 36 7C B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F0B77C2BD0, 16 bytes long.
 Data: <h6|&#183;&#240;           > 68 36 7C B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F0B77BCCA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001F0B77C26D0, 16 bytes long.
 Data: <@6|&#183;&#240;           > 40 36 7C B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F0B77BD060, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001F0B77C2D10, 16 bytes long.
 Data: < 5|&#183;&#240;           > 88 35 7C B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F0B77C24A0, 16 bytes long.
 Data: <`5|&#183;&#240;           > 60 35 7C B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F0B77C2090, 16 bytes long.
 Data: <85|&#183;&#240;           > 38 35 7C B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F0B77C2D60, 16 bytes long.
 Data: < 5|&#183;&#240;           > 10 35 7C B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F0B77C2310, 16 bytes long.
 Data: <&#232;4|&#183;&#240;           > E8 34 7C B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F0B77C2B80, 16 bytes long.
 Data: <&#192;4|&#183;&#240;           > C0 34 7C B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F0B77C2F40, 16 bytes long.
 Data: < &#179;{&#183;&#240;           > 10 B3 7B B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F0B77BB310, 40 bytes long.
 Data: <@/|&#183;&#240;    &#185;4&#185;&#240;   > 40 2F 7C B7 F0 01 00 00 10 B9 34 B9 F0 01 00 00 
{257} normal block at 0x000001F0B77C2FE0, 16 bytes long.
 Data: <&#160;4|&#183;&#240;           > A0 34 7C B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F0B77C2B30, 16 bytes long.
 Data: <x4|&#183;&#240;           > 78 34 7C B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F0B77BCB20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001F0B77C2CC0, 16 bytes long.
 Data: <P4|&#183;&#240;           > 50 34 7C B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F0B77C3450, 992 bytes long.
 Data: <&#192;,|&#183;&#240;    &#203;{&#183;&#240;   > C0 2C 7C B7 F0 01 00 00 20 CB 7B B7 F0 01 00 00 
{89} normal block at 0x000001F0B77BD3C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001F0B77B7040, 16 bytes long.
 Data: <p&#183;{&#183;&#240;           > 70 B7 7B B7 F0 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001F0B77BB770, 40 bytes long.
 Data: <@p{&#183;&#240;   &#192;&#211;{&#183;&#240;   > 40 70 7B B7 F0 01 00 00 C0 D3 7B B7 F0 01 00 00 
{66} normal block at 0x000001F0B77B6FA0, 16 bytes long.
 Data: < &#234;?0&#246;           > 80 EA 3F 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F0B77B65A0, 16 bytes long.
 Data: <@&#233;?0&#246;           > 40 E9 3F 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F0B77B6FF0, 16 bytes long.
 Data: <&#248;W<0&#246;           > F8 57 3C 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F0B77B6A50, 16 bytes long.
 Data: <&#216;W<0&#246;           > D8 57 3C 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F0B77B6460, 16 bytes long.
 Data: <P <0&#246;           > 50 04 3C 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F0B77B6A00, 16 bytes long.
 Data: <0 <0&#246;           > 30 04 3C 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F0B77B6410, 16 bytes long.
 Data: <&#224; <0&#246;           > E0 02 3C 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F0B77B6E60, 16 bytes long.
 Data: <  <0&#246;           > 10 04 3C 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F0B77B6E10, 16 bytes long.
 Data: <p <0&#246;           > 70 04 3C 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F0B77B63C0, 16 bytes long.
 Data: < &#192;:0&#246;           > 18 C0 3A 30 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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