Task 38686992

Name test_218-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND7429_0
Workunit 31628398
Created 28 Oct 2026, 5:24:08 UTC
Sent 28 Oct 2026, 5:24:14 UTC
Report deadline 2 Nov 2026, 5:24:14 UTC
Received 28 Oct 2026, 21:10:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 557886
Run time 3 hours 36 min 45 sec
CPU time 3 hours 17 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,377.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 663.37 MB
Peak swap size 3.72 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
18:37:22 (16896): wrapper (7.9.26016): starting
18:37:22 (16896): 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
18:37:27 (16896): Library/usr/bin/tar.exe exited; CPU time 0.031250
18:37:27 (16896): 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\0\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\0\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
22:09:35 (16896): C:/Windows/system32/cmd.exe exited; CPU time 11838.109375
22:09:35 (16896): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 472895235 bytes.
Dumping objects ->
{3835663} normal block at 0x0000016BF78C6310, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835652} normal block at 0x0000016BF78C5F90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835641} normal block at 0x0000016BF78C5970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835630} normal block at 0x0000016BF78C63F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835619} normal block at 0x0000016BF78C5C10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835588} normal block at 0x0000016BF9333610, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x0000016BF934C380, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835574} normal block at 0x0000016BF7897D00, 8 bytes long.
 Data: <  &#134;&#247;k   > 00 00 86 F7 6B 01 00 00 
{3834732} normal block at 0x0000016BF934C6F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000016BF7897260, 8 bytes long.
 Data: <` 9&#249;k   > 60 20 39 F9 6B 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000016BF789D170, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016BF7885E40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000016BF78A2F30, 16 bytes long.
 Data: <&#184;3&#138;&#247;k           > B8 33 8A F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016BF78A2350, 16 bytes long.
 Data: < 3&#138;&#247;k           > 90 33 8A F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016BF789DB40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000016BF78A2D00, 16 bytes long.
 Data: <h3&#138;&#247;k           > 68 33 8A F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016BF78A2A80, 16 bytes long.
 Data: <@3&#138;&#247;k           > 40 33 8A F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016BF78A2EE0, 16 bytes long.
 Data: < 3&#138;&#247;k           > 18 33 8A F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016BF78A2B70, 16 bytes long.
 Data: <&#240;2&#138;&#247;k           > F0 32 8A F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016BF789BE10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000016BF78A2E40, 16 bytes long.
 Data: <&#216;] &#247;k           > D8 5D 88 F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016BF789DCC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000016BF78A29E0, 16 bytes long.
 Data: <&#176;] &#247;k           > B0 5D 88 F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016BF78A3020, 16 bytes long.
 Data: < ] &#247;k           > 88 5D 88 F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016BF78A2990, 16 bytes long.
 Data: <`] &#247;k           > 60 5D 88 F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016BF78A23F0, 16 bytes long.
 Data: <8] &#247;k           > 38 5D 88 F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016BF78A2940, 16 bytes long.
 Data: < ] &#247;k           > 10 5D 88 F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016BF78A2A30, 16 bytes long.
 Data: <&#232;\ &#247;k           > E8 5C 88 F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016BF789DA20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000016BF78A28F0, 16 bytes long.
 Data: <&#192;\ &#247;k           > C0 5C 88 F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016BF7885CC0, 320 bytes long.
 Data: <&#240;(&#138;&#247;k    &#218;&#137;&#247;k   > F0 28 8A F7 6B 01 00 00 20 DA 89 F7 6B 01 00 00 
{272} normal block at 0x0000016BF78A2670, 16 bytes long.
 Data: <&#208;2&#138;&#247;k           > D0 32 8A F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016BF78A2210, 16 bytes long.
 Data: <&#168;2&#138;&#247;k           > A8 32 8A F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016BF789DA80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000016BF78A2800, 16 bytes long.
 Data: < 2&#138;&#247;k           > 80 32 8A F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016BF789DD20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000016BF78A2620, 16 bytes long.
 Data: <&#200;1&#138;&#247;k           > C8 31 8A F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016BF78A2530, 16 bytes long.
 Data: <&#160;1&#138;&#247;k           > A0 31 8A F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016BF78A28A0, 16 bytes long.
 Data: <x1&#138;&#247;k           > 78 31 8A F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016BF78A2760, 16 bytes long.
 Data: <P1&#138;&#247;k           > 50 31 8A F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016BF78A2440, 16 bytes long.
 Data: <(1&#138;&#247;k           > 28 31 8A F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016BF78A23A0, 16 bytes long.
 Data: < 1&#138;&#247;k           > 00 31 8A F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016BF78A22B0, 16 bytes long.
 Data: <&#224;&#194;&#137;&#247;k           > E0 C2 89 F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016BF789C2E0, 40 bytes long.
 Data: <&#176;"&#138;&#247;k    63&#249;k   > B0 22 8A F7 6B 01 00 00 10 36 33 F9 6B 01 00 00 
{258} normal block at 0x0000016BF78A25D0, 16 bytes long.
 Data: <&#224;0&#138;&#247;k           > E0 30 8A F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016BF78A2850, 16 bytes long.
 Data: <&#184;0&#138;&#247;k           > B8 30 8A F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000016BF789DF00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000016BF78A2E90, 16 bytes long.
 Data: < 0&#138;&#247;k           > 90 30 8A F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000016BF78A3090, 992 bytes long.
 Data: < .&#138;&#247;k    &#223;&#137;&#247;k   > 90 2E 8A F7 6B 01 00 00 00 DF 89 F7 6B 01 00 00 
{90} normal block at 0x0000016BF789DC60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000016BF7897DA0, 16 bytes long.
 Data: <P&#188;&#137;&#247;k           > 50 BC 89 F7 6B 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000016BF789BC50, 40 bytes long.
 Data: <&#160;}&#137;&#247;k   `&#220;&#137;&#247;k   > A0 7D 89 F7 6B 01 00 00 60 DC 89 F7 6B 01 00 00 
{67} normal block at 0x0000016BF7896E50, 16 bytes long.
 Data: < &#234;@&#230;&#247;           > 80 EA 40 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016BF7897710, 16 bytes long.
 Data: <@&#233;@&#230;&#247;           > 40 E9 40 E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016BF7897C10, 16 bytes long.
 Data: <&#248;W=&#230;&#247;           > F8 57 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016BF7897490, 16 bytes long.
 Data: <&#216;W=&#230;&#247;           > D8 57 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016BF7897170, 16 bytes long.
 Data: <P =&#230;&#247;           > 50 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016BF78974E0, 16 bytes long.
 Data: <0 =&#230;&#247;           > 30 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016BF7897B70, 16 bytes long.
 Data: <&#224; =&#230;&#247;           > E0 02 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016BF78979E0, 16 bytes long.
 Data: <  =&#230;&#247;           > 10 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016BF7897A80, 16 bytes long.
 Data: <p =&#230;&#247;           > 70 04 3D E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000016BF7897AD0, 16 bytes long.
 Data: < &#192;;&#230;&#247;           > 18 C0 3B E6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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