Task 38699951

Name test_28-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND0500_0
Workunit 31640297
Created 6 Nov 2026, 9:26:06 UTC
Sent 6 Nov 2026, 9:26:12 UTC
Report deadline 11 Nov 2026, 9:26:12 UTC
Received 6 Nov 2026, 13:09:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 655011
Run time 1 hours 20 min 46 sec
CPU time 1 hours 13 min 57 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,990.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.04 MB
Peak swap size 2.32 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:50:49 (13268): wrapper (7.9.26016): starting
12:50:49 (13268): 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
12:50:51 (13268): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:50:51 (13268): 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
14:08:19 (13268): C:/Windows/system32/cmd.exe exited; CPU time 4437.046875
14:08:19 (13268): 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: 53184911 bytes.
Dumping objects ->
{3835177} normal block at 0x0000025A765432D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x0000025A76543260, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x0000025A74BD0A50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835144} normal block at 0x0000025A74BD09E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x0000025A74BD0970, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835102} normal block at 0x0000025A7668C000, 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) : {3835089} normal block at 0x0000025A74BC6F60, 8 bytes long.
 Data: <  &#177;tZ   > 00 00 B1 74 5A 02 00 00 
{3833945} normal block at 0x0000025A74BC6E20, 8 bytes long.
 Data: <`-fvZ   > 60 2D 66 76 5A 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000025A74BD0D30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025A74BBA530, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000025A74BD2900, 16 bytes long.
 Data: <h3 tZ           > 68 33 BD 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025A74BD2450, 16 bytes long.
 Data: <@3 tZ           > 40 33 BD 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025A74BCC2F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000025A74BD2950, 16 bytes long.
 Data: < 3 tZ           > 18 33 BD 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025A74BD1EB0, 16 bytes long.
 Data: <&#240;2 tZ           > F0 32 BD 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025A74BD2400, 16 bytes long.
 Data: <&#200;2 tZ           > C8 32 BD 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025A74BD28B0, 16 bytes long.
 Data: <&#160;2 tZ           > A0 32 BD 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025A74BD04A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000025A74BD2590, 16 bytes long.
 Data: < &#181;&#187;tZ           > 18 B5 BB 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025A74BCC290, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000025A74BD2680, 16 bytes long.
 Data: <&#240;&#180;&#187;tZ           > F0 B4 BB 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025A74BD25E0, 16 bytes long.
 Data: <&#200;&#180;&#187;tZ           > C8 B4 BB 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025A74BD2860, 16 bytes long.
 Data: <&#160;&#180;&#187;tZ           > A0 B4 BB 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025A74BD2540, 16 bytes long.
 Data: <x&#180;&#187;tZ           > 78 B4 BB 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025A74BD1F00, 16 bytes long.
 Data: <P&#180;&#187;tZ           > 50 B4 BB 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025A74BD2810, 16 bytes long.
 Data: <(&#180;&#187;tZ           > 28 B4 BB 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025A74BCC170, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000025A74BD1DC0, 16 bytes long.
 Data: < &#180;&#187;tZ           > 00 B4 BB 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025A74BBB400, 320 bytes long.
 Data: <&#192;  tZ   p&#193;&#188;tZ   > C0 1D BD 74 5A 02 00 00 70 C1 BC 74 5A 02 00 00 
{268} normal block at 0x0000025A74BD27C0, 16 bytes long.
 Data: < 2 tZ           > 80 32 BD 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025A74BD1D20, 16 bytes long.
 Data: <X2 tZ           > 58 32 BD 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025A74BCC590, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000025A74BD24F0, 16 bytes long.
 Data: <02 tZ           > 30 32 BD 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025A74BCCA70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000025A74BD1E10, 16 bytes long.
 Data: <x1 tZ           > 78 31 BD 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025A74BD2630, 16 bytes long.
 Data: <P1 tZ           > 50 31 BD 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025A74BD1E60, 16 bytes long.
 Data: <(1 tZ           > 28 31 BD 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025A74BD2A90, 16 bytes long.
 Data: < 1 tZ           > 00 31 BD 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025A74BD24A0, 16 bytes long.
 Data: <&#216;0 tZ           > D8 30 BD 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025A74BD2770, 16 bytes long.
 Data: <&#176;0 tZ           > B0 30 BD 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025A74BD2180, 16 bytes long.
 Data: <0  tZ           > 30 04 BD 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000025A74BD0430, 40 bytes long.
 Data: < ! tZ    &#192;hvZ   > 80 21 BD 74 5A 02 00 00 00 C0 68 76 5A 02 00 00 
{254} normal block at 0x0000025A74BD2310, 16 bytes long.
 Data: < 0 tZ           > 90 30 BD 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000025A74BD2A40, 16 bytes long.
 Data: <h0 tZ           > 68 30 BD 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000025A74BCCF50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000025A74BD22C0, 16 bytes long.
 Data: <@0 tZ           > 40 30 BD 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000025A74BD3040, 992 bytes long.
 Data: <&#192;" tZ   P&#207;&#188;tZ   > C0 22 BD 74 5A 02 00 00 50 CF BC 74 5A 02 00 00 
{86} normal block at 0x0000025A74BCC950, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000025A74BC6C40, 16 bytes long.
 Data: <0  tZ           > 30 0B BD 74 5A 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000025A74BD0B30, 40 bytes long.
 Data: <@l&#188;tZ   P&#201;&#188;tZ   > 40 6C BC 74 5A 02 00 00 50 C9 BC 74 5A 02 00 00 
{63} normal block at 0x0000025A74BC6DD0, 16 bytes long.
 Data: < &#234;&#214;.&#247;           > 80 EA D6 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025A74BC6EC0, 16 bytes long.
 Data: <@&#233;&#214;.&#247;           > 40 E9 D6 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025A74BC64C0, 16 bytes long.
 Data: <&#248;W&#211;.&#247;           > F8 57 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025A74BC67E0, 16 bytes long.
 Data: <&#216;W&#211;.&#247;           > D8 57 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025A74BC6AB0, 16 bytes long.
 Data: <P &#211;.&#247;           > 50 04 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025A74BC63D0, 16 bytes long.
 Data: <0 &#211;.&#247;           > 30 04 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025A74BC69C0, 16 bytes long.
 Data: <&#224; &#211;.&#247;           > E0 02 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000025A74BC6D80, 16 bytes long.
 Data: <  &#211;.&#247;           > 10 04 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000025A74BC6970, 16 bytes long.
 Data: <p &#211;.&#247;           > 70 04 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000025A74BC61F0, 16 bytes long.
 Data: < &#192;&#209;.&#247;           > 18 C0 D1 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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