Task 38699433

Name test_204-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND9623_0
Workunit 31639836
Created 4 Nov 2026, 7:48:05 UTC
Sent 4 Nov 2026, 7:48:08 UTC
Report deadline 9 Nov 2026, 7:48:08 UTC
Received 4 Nov 2026, 12:08:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 655048
Run time 1 hours 13 min 36 sec
CPU time 1 hours 8 min 55 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,878.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 649.38 MB
Peak swap size 2.30 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:55:28 (4740): wrapper (7.9.26016): starting
11:55:28 (4740): 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
11:55:30 (4740): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:55:30 (4740): 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
13:07:21 (4740): C:/Windows/system32/cmd.exe exited; CPU time 4135.156250
13:07:21 (4740): 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: 48251775 bytes.
Dumping objects ->
{3835183} normal block at 0x000001A0848D6980, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000001A0848D6910, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835161} normal block at 0x000001A0848D72B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835150} normal block at 0x000001A0848D6E50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000001A0848D6AD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835108} normal block at 0x000001A086464510, 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) : {3835095} normal block at 0x000001A0848A6370, 8 bytes long.
 Data: <  *&#134;&#160;   > 00 00 2A 86 A0 01 00 00 
{3833951} normal block at 0x000001A0848A5420, 8 bytes long.
 Data: <&#224;&#229; &#132;&#160;   > E0 E5 98 84 A0 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001A0848B3370, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A0848963E0, 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 0x000001A0848B21A0, 16 bytes long.
 Data: <81&#139;&#132;&#160;           > 38 31 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A0848B2790, 16 bytes long.
 Data: < 1&#139;&#132;&#160;           > 10 31 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A0848AB940, 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 0x000001A0848B2BA0, 16 bytes long.
 Data: <&#232;0&#139;&#132;&#160;           > E8 30 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A0848B2BF0, 16 bytes long.
 Data: <&#192;0&#139;&#132;&#160;           > C0 30 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A0848B21F0, 16 bytes long.
 Data: < 0&#139;&#132;&#160;           > 98 30 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A0848B2740, 16 bytes long.
 Data: <p0&#139;&#132;&#160;           > 70 30 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A0848AA6F0, 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 0x000001A0848B1CF0, 16 bytes long.
 Data: <8 &#139;&#132;&#160;           > 38 1B 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A0848AC5A0, 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 0x000001A0848B2010, 16 bytes long.
 Data: <  &#139;&#132;&#160;           > 10 1B 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A0848B26F0, 16 bytes long.
 Data: <&#232; &#139;&#132;&#160;           > E8 1A 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A0848B2600, 16 bytes long.
 Data: <&#192; &#139;&#132;&#160;           > C0 1A 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A0848B2470, 16 bytes long.
 Data: <  &#139;&#132;&#160;           > 98 1A 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A0848B2150, 16 bytes long.
 Data: <p &#139;&#132;&#160;           > 70 1A 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A0848B25B0, 16 bytes long.
 Data: <H &#139;&#132;&#160;           > 48 1A 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A0848ABB20, 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 0x000001A0848B2560, 16 bytes long.
 Data: <  &#139;&#132;&#160;           > 20 1A 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A0848B1A20, 320 bytes long.
 Data: <`%&#139;&#132;&#160;    &#187;&#138;&#132;&#160;   > 60 25 8B 84 A0 01 00 00 20 BB 8A 84 A0 01 00 00 
{271} normal block at 0x000001A0848B20B0, 16 bytes long.
 Data: <P0&#139;&#132;&#160;           > 50 30 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A0848B1F70, 16 bytes long.
 Data: <(0&#139;&#132;&#160;           > 28 30 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A0848AC4E0, 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 0x000001A0848B2B00, 16 bytes long.
 Data: < 0&#139;&#132;&#160;           > 00 30 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A0848AC540, 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 0x000001A0848B28D0, 16 bytes long.
 Data: <H/&#139;&#132;&#160;           > 48 2F 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A0848B26A0, 16 bytes long.
 Data: < /&#139;&#132;&#160;           > 20 2F 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A0848B2290, 16 bytes long.
 Data: <&#248;.&#139;&#132;&#160;           > F8 2E 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A0848B1E80, 16 bytes long.
 Data: <&#208;.&#139;&#132;&#160;           > D0 2E 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A0848B2100, 16 bytes long.
 Data: <&#168;.&#139;&#132;&#160;           > A8 2E 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A0848B1CA0, 16 bytes long.
 Data: < .&#139;&#132;&#160;           > 80 2E 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A0848B2060, 16 bytes long.
 Data: <  &#138;&#132;&#160;           > 20 A2 8A 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A0848AA220, 40 bytes long.
 Data: <` &#139;&#132;&#160;    EF&#134;&#160;   > 60 20 8B 84 A0 01 00 00 10 45 46 86 A0 01 00 00 
{257} normal block at 0x000001A0848B2380, 16 bytes long.
 Data: <`.&#139;&#132;&#160;           > 60 2E 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A0848B2970, 16 bytes long.
 Data: <8.&#139;&#132;&#160;           > 38 2E 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A0848AC120, 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 0x000001A0848B27E0, 16 bytes long.
 Data: < .&#139;&#132;&#160;           > 10 2E 8B 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001A0848B2E10, 992 bytes long.
 Data: <&#224;'&#139;&#132;&#160;    &#193;&#138;&#132;&#160;   > E0 27 8B 84 A0 01 00 00 20 C1 8A 84 A0 01 00 00 
{89} normal block at 0x000001A0848AC660, 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 0x000001A0848A5D80, 16 bytes long.
 Data: <&#224;&#163;&#138;&#132;&#160;           > E0 A3 8A 84 A0 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001A0848AA3E0, 40 bytes long.
 Data: < ]&#138;&#132;&#160;   `&#198;&#138;&#132;&#160;   > 80 5D 8A 84 A0 01 00 00 60 C6 8A 84 A0 01 00 00 
{66} normal block at 0x000001A0848A5D30, 16 bytes long.
 Data: < &#234;&#156;]&#247;           > 80 EA 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A0848A5BF0, 16 bytes long.
 Data: <@&#233;&#156;]&#247;           > 40 E9 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A0848A5EC0, 16 bytes long.
 Data: <&#248;W ]&#247;           > F8 57 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A0848A5A10, 16 bytes long.
 Data: <&#216;W ]&#247;           > D8 57 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A0848A6140, 16 bytes long.
 Data: <P  ]&#247;           > 50 04 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A0848A59C0, 16 bytes long.
 Data: <0  ]&#247;           > 30 04 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A0848A57E0, 16 bytes long.
 Data: <&#224;  ]&#247;           > E0 02 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A0848A5790, 16 bytes long.
 Data: <   ]&#247;           > 10 04 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A0848A5A60, 16 bytes long.
 Data: <p  ]&#247;           > 70 04 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A0848A6050, 16 bytes long.
 Data: < &#192;&#151;]&#247;           > 18 C0 97 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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