Task 38688691

Name test_5-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND9486_0
Workunit 31630015
Created 28 Oct 2026, 15:36:46 UTC
Sent 28 Oct 2026, 15:36:52 UTC
Report deadline 2 Nov 2026, 15:36:52 UTC
Received 28 Oct 2026, 18:11:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645421
Run time 2 hours 34 min 13 sec
CPU time 2 hours 30 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 1,390.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.48 MB
Peak swap size 5.19 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:36:24 (25412): wrapper (7.9.26016): starting
08:36:24 (25412): 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
08:36:25 (25412): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:36:25 (25412): 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\12\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\12\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
11:09:21 (25412): C:/Windows/system32/cmd.exe exited; CPU time 9030.343750
11:09:21 (25412): 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: 169674925 bytes.
Dumping objects ->
{3835203} normal block at 0x000001EF1C90C500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001EF1AC84670, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001EF1AC84590, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835170} normal block at 0x000001EF1AC84600, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x000001EF1AC84520, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835128} normal block at 0x000001EF1C9595B0, 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) : {3835115} normal block at 0x000001EF1AC7FF70, 8 bytes long.
 Data: <  &#192; &#239;   > 00 00 C0 1A EF 01 00 00 
{3833963} normal block at 0x000001EF1AC7FC00, 8 bytes long.
 Data: < 6&#155; &#239;   > 80 36 9B 1C EF 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001EF1AC80D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001EF1AC76420, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001EF1AC86190, 16 bytes long.
 Data: <(S&#200; &#239;           > 28 53 C8 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EF1AC85B50, 16 bytes long.
 Data: < S&#200; &#239;           > 00 53 C8 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EF1AC7F260, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001EF1AC86280, 16 bytes long.
 Data: <&#216;R&#200; &#239;           > D8 52 C8 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EF1AC859C0, 16 bytes long.
 Data: <&#176;R&#200; &#239;           > B0 52 C8 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EF1AC85790, 16 bytes long.
 Data: < R&#200; &#239;           > 88 52 C8 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EF1AC863C0, 16 bytes long.
 Data: <`R&#200; &#239;           > 60 52 C8 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EF1AC84750, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001EF1AC85970, 16 bytes long.
 Data: <8&#142;&#199; &#239;           > 38 8E C7 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EF1AC7EA20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001EF1AC85C40, 16 bytes long.
 Data: < &#142;&#199; &#239;           > 10 8E C7 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EF1AC85920, 16 bytes long.
 Data: <&#232; &#199; &#239;           > E8 8D C7 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EF1AC85FB0, 16 bytes long.
 Data: <&#192; &#199; &#239;           > C0 8D C7 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EF1AC85560, 16 bytes long.
 Data: <  &#199; &#239;           > 98 8D C7 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EF1AC86140, 16 bytes long.
 Data: <p &#199; &#239;           > 70 8D C7 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EF1AC86000, 16 bytes long.
 Data: <H &#199; &#239;           > 48 8D C7 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EF1AC7ECC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001EF1AC85E70, 16 bytes long.
 Data: <  &#199; &#239;           > 20 8D C7 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EF1AC78D20, 320 bytes long.
 Data: <p^&#200; &#239;   &#192;&#236;&#199; &#239;   > 70 5E C8 1A EF 01 00 00 C0 EC C7 1A EF 01 00 00 
{277} normal block at 0x000001EF1AC85BA0, 16 bytes long.
 Data: <@R&#200; &#239;           > 40 52 C8 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EF1AC85470, 16 bytes long.
 Data: < R&#200; &#239;           > 18 52 C8 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EF1AC7EBA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001EF1AC85740, 16 bytes long.
 Data: <&#240;Q&#200; &#239;           > F0 51 C8 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EF1AC7EE40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001EF1AC858D0, 16 bytes long.
 Data: <8Q&#200; &#239;           > 38 51 C8 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EF1AC85F60, 16 bytes long.
 Data: < Q&#200; &#239;           > 10 51 C8 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EF1AC85D30, 16 bytes long.
 Data: <&#232;P&#200; &#239;           > E8 50 C8 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EF1AC85AB0, 16 bytes long.
 Data: <&#192;P&#200; &#239;           > C0 50 C8 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EF1AC86370, 16 bytes long.
 Data: < P&#200; &#239;           > 98 50 C8 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EF1AC7F6B0, 16 bytes long.
 Data: <pP&#200; &#239;           > 70 50 C8 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EF1AC7F890, 16 bytes long.
 Data: <&#240;I&#200; &#239;           > F0 49 C8 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EF1AC849F0, 40 bytes long.
 Data: < &#248;&#199; &#239;   &#176;&#149;&#149; &#239;   > 90 F8 C7 1A EF 01 00 00 B0 95 95 1C EF 01 00 00 
{263} normal block at 0x000001EF1AC7F660, 16 bytes long.
 Data: <PP&#200; &#239;           > 50 50 C8 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EF1AC80330, 16 bytes long.
 Data: <(P&#200; &#239;           > 28 50 C8 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EF1AC7F080, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001EF1AC800B0, 16 bytes long.
 Data: < P&#200; &#239;           > 00 50 C8 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EF1AC85000, 992 bytes long.
 Data: <&#176; &#200; &#239;    &#240;&#199; &#239;   > B0 00 C8 1A EF 01 00 00 80 F0 C7 1A EF 01 00 00 
{95} normal block at 0x000001EF1AC7E900, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001EF1AC7FA20, 16 bytes long.
 Data: <&#176;&#210;&#198; &#239;           > B0 D2 C6 1A EF 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001EF1AC6D2B0, 40 bytes long.
 Data: < &#250;&#199; &#239;    &#233;&#199; &#239;   > 20 FA C7 1A EF 01 00 00 00 E9 C7 1A EF 01 00 00 
{72} normal block at 0x000001EF1AC80380, 16 bytes long.
 Data: < &#234; t&#247;           > 80 EA 12 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EF1AC7F840, 16 bytes long.
 Data: <@&#233; t&#247;           > 40 E9 12 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EF1AC7FA70, 16 bytes long.
 Data: <&#248;W t&#247;           > F8 57 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EF1AC7F9D0, 16 bytes long.
 Data: <&#216;W t&#247;           > D8 57 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EF1AC7F7A0, 16 bytes long.
 Data: <P  t&#247;           > 50 04 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EF1AC7FF20, 16 bytes long.
 Data: <0  t&#247;           > 30 04 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EF1AC7FD40, 16 bytes long.
 Data: <&#224;  t&#247;           > E0 02 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EF1AC7F520, 16 bytes long.
 Data: <   t&#247;           > 10 04 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EF1AC7FDE0, 16 bytes long.
 Data: <p  t&#247;           > 70 04 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EF1AC7FE30, 16 bytes long.
 Data: < &#192; t&#247;           > 18 C0 0D 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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