Task 38659819

Name test_1717-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND4026_0
Workunit 31603357
Created 24 Oct 2026, 13:37:52 UTC
Sent 24 Oct 2026, 16:24:42 UTC
Report deadline 29 Oct 2026, 16:24:42 UTC
Received 24 Oct 2026, 23:08:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648105
Run time 39 min 30 sec
CPU time 39 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,806.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 653.25 MB
Peak swap size 2.95 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
13:10:16 (37980): wrapper (7.9.26016): starting
13:10:16 (37980): 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
13:10:27 (37980): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:10:27 (37980): 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
13:53:53 (37980): C:/Windows/system32/cmd.exe exited; CPU time 2370.984375
13:53:53 (37980): 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: 62730365 bytes.
Dumping objects ->
{3835277} normal block at 0x000001E73109CF50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001E73109D1F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000001E73109D180, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x000001E73109C8C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001E73109CC40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x000001E732D5CB80, 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) : {3835189} normal block at 0x000001E73106D2A0, 8 bytes long.
 Data: <  O1&#231;   > 00 00 4F 31 E7 01 00 00 
{3833987} normal block at 0x000001E73106CBC0, 8 bytes long.
 Data: <&#208;&#220;&#193;2&#231;   > D0 DC C1 32 E7 01 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x000001E731073E30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000001E731066EC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{309} normal block at 0x000001E731078D90, 16 bytes long.
 Data: <(&#149; 1&#231;           > 28 95 07 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001E731078D40, 16 bytes long.
 Data: < &#149; 1&#231;           > 00 95 07 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001E731071560, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{306} normal block at 0x000001E731078B60, 16 bytes long.
 Data: <&#216;&#148; 1&#231;           > D8 94 07 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001E731078200, 16 bytes long.
 Data: <&#176;&#148; 1&#231;           > B0 94 07 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001E731078B10, 16 bytes long.
 Data: < &#148; 1&#231;           > 88 94 07 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001E731078A20, 16 bytes long.
 Data: <`&#148; 1&#231;           > 60 94 07 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001E731074740, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{301} normal block at 0x000001E7310789D0, 16 bytes long.
 Data: <&#216;&#177; 1&#231;           > D8 B1 06 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E731071020, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{299} normal block at 0x000001E731078BB0, 16 bytes long.
 Data: <&#176;&#177; 1&#231;           > B0 B1 06 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E7310784D0, 16 bytes long.
 Data: < &#177; 1&#231;           > 88 B1 06 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E731077FD0, 16 bytes long.
 Data: <`&#177; 1&#231;           > 60 B1 06 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E731077F30, 16 bytes long.
 Data: <8&#177; 1&#231;           > 38 B1 06 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E7310787A0, 16 bytes long.
 Data: < &#177; 1&#231;           > 10 B1 06 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E7310783E0, 16 bytes long.
 Data: <&#232;&#176; 1&#231;           > E8 B0 06 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E731071740, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{291} normal block at 0x000001E731078980, 16 bytes long.
 Data: <&#192;&#176; 1&#231;           > C0 B0 06 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E73106B0C0, 320 bytes long.
 Data: < &#137; 1&#231;   @  1&#231;   > 80 89 07 31 E7 01 00 00 40 17 07 31 E7 01 00 00 
{289} normal block at 0x000001E731078520, 16 bytes long.
 Data: <@&#148; 1&#231;           > 40 94 07 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E7310788E0, 16 bytes long.
 Data: < &#148; 1&#231;           > 18 94 07 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E731071200, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{286} normal block at 0x000001E731078250, 16 bytes long.
 Data: <&#240;&#147; 1&#231;           > F0 93 07 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E7310717A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{284} normal block at 0x000001E731078AC0, 16 bytes long.
 Data: <8&#147; 1&#231;           > 38 93 07 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E731077EE0, 16 bytes long.
 Data: < &#147; 1&#231;           > 10 93 07 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E731078930, 16 bytes long.
 Data: <&#232;&#146; 1&#231;           > E8 92 07 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E7310787F0, 16 bytes long.
 Data: <&#192;&#146; 1&#231;           > C0 92 07 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E731078750, 16 bytes long.
 Data: < &#146; 1&#231;           > 98 92 07 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E731078C50, 16 bytes long.
 Data: <p&#146; 1&#231;           > 70 92 07 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E731078340, 16 bytes long.
 Data: <&#176;G 1&#231;           > B0 47 07 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E7310747B0, 40 bytes long.
 Data: <@&#131; 1&#231;    &#203;&#213;2&#231;   > 40 83 07 31 E7 01 00 00 80 CB D5 32 E7 01 00 00 
{275} normal block at 0x000001E731078CF0, 16 bytes long.
 Data: <P&#146; 1&#231;           > 50 92 07 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E731078700, 16 bytes long.
 Data: <(&#146; 1&#231;           > 28 92 07 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E731071320, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{272} normal block at 0x000001E731078A70, 16 bytes long.
 Data: < &#146; 1&#231;           > 00 92 07 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E731079200, 992 bytes long.
 Data: <p&#138; 1&#231;      1&#231;   > 70 8A 07 31 E7 01 00 00 20 13 07 31 E7 01 00 00 
{107} normal block at 0x000001E7310715C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{106} normal block at 0x000001E73106C8F0, 16 bytes long.
 Data: <0K 1&#231;           > 30 4B 07 31 E7 01 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000001E731074B30, 40 bytes long.
 Data: <&#240;&#200; 1&#231;   &#192;  1&#231;   > F0 C8 06 31 E7 01 00 00 C0 15 07 31 E7 01 00 00 
{84} normal block at 0x000001E73106D250, 16 bytes long.
 Data: < &#234;&#145;k&#247;           > 80 EA 91 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001E73106CA30, 16 bytes long.
 Data: <@&#233;&#145;k&#247;           > 40 E9 91 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001E73106C9E0, 16 bytes long.
 Data: <&#248;W&#142;k&#247;           > F8 57 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001E73106CFD0, 16 bytes long.
 Data: <&#216;W&#142;k&#247;           > D8 57 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001E73106CAD0, 16 bytes long.
 Data: <P &#142;k&#247;           > 50 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001E73106D020, 16 bytes long.
 Data: <0 &#142;k&#247;           > 30 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001E73106D200, 16 bytes long.
 Data: <&#224; &#142;k&#247;           > E0 02 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001E73106C6C0, 16 bytes long.
 Data: <  &#142;k&#247;           > 10 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001E73106CE90, 16 bytes long.
 Data: <p &#142;k&#247;           > 70 04 8E 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001E73106D1B0, 16 bytes long.
 Data: < &#192;&#140;k&#247;           > 18 C0 8C 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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