Task 38674855

Name test_552-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND0621_0
Workunit 31616863
Created 26 Oct 2026, 6:32:03 UTC
Sent 26 Oct 2026, 6:32:10 UTC
Report deadline 31 Oct 2026, 6:32:10 UTC
Received 26 Oct 2026, 7:34:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549972
Run time 55 min 38 sec
CPU time 51 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,466.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 638.56 MB
Peak swap size 5.24 GB
Peak disk usage 4.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:40:35 (4692): wrapper (7.9.26016): starting
23:40:35 (4692): 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
23:40:37 (4692): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:40:37 (4692): 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:\Test\BOINC\ProgramData\slots\5\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:\Test\BOINC\ProgramData\slots\5\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
00:33:11 (4692): C:/Windows/system32/cmd.exe exited; CPU time 3098.937500
00:33:11 (4692): called boinc_finish(0)
0 bytes in 0 Free Blocks.
592 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: 36341529 bytes.
Dumping objects ->
{3835225} normal block at 0x0000024F7E64BE20, 64 bytes long.
 Data: <PATH=C:\Test\BOI> 50 41 54 48 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835214} normal block at 0x0000024F7CB2FBC0, 48 bytes long.
 Data: <HOME=C:\Test\BOI> 48 4F 4D 45 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835203} normal block at 0x0000024F7CB2FD10, 48 bytes long.
 Data: <TMP=C:\Test\BOIN> 54 4D 50 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 4E 
{3835192} normal block at 0x0000024F7CB2F920, 48 bytes long.
 Data: <TEMP=C:\Test\BOI> 54 45 4D 50 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835181} normal block at 0x0000024F7CB2FA00, 48 bytes long.
 Data: <TMPDIR=C:\Test\B> 54 4D 50 44 49 52 3D 43 3A 5C 54 65 73 74 5C 42 
{3835150} normal block at 0x0000024F7E64B520, 64 bytes long.
 Data: <PATH=C:\Test\BOI> 50 41 54 48 3D 43 3A 5C 54 65 73 74 5C 42 4F 49 
{3835139} normal block at 0x0000024F7E7354A0, 160 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) : {3835136} normal block at 0x0000024F7CB26760, 8 bytes long.
 Data: <  &#176;|O   > 00 00 B0 7C 4F 02 00 00 
{3834541} normal block at 0x0000024F7E735F20, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000024F7CB26670, 8 bytes long.
 Data: < ls~O   > 00 6C 73 7E 4F 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000024F7CB30280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024F7CB1AC00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000024F7CB31540, 16 bytes long.
 Data: <&#184;9&#179;|O           > B8 39 B3 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024F7CB31FE0, 16 bytes long.
 Data: < 9&#179;|O           > 90 39 B3 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024F7CB2C9C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000024F7CB31F40, 16 bytes long.
 Data: <h9&#179;|O           > 68 39 B3 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024F7CB31EF0, 16 bytes long.
 Data: <@9&#179;|O           > 40 39 B3 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024F7CB31EA0, 16 bytes long.
 Data: < 9&#179;|O           > 18 39 B3 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024F7CB313B0, 16 bytes long.
 Data: <&#240;8&#179;|O           > F0 38 B3 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024F7CB2FE60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000024F7CB320D0, 16 bytes long.
 Data: <&#168;&#188;&#177;|O           > A8 BC B1 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024F7CB2D140, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000024F7CB31C70, 16 bytes long.
 Data: < &#188;&#177;|O           > 80 BC B1 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024F7CB31C20, 16 bytes long.
 Data: <X&#188;&#177;|O           > 58 BC B1 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024F7CB31BD0, 16 bytes long.
 Data: <0&#188;&#177;|O           > 30 BC B1 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024F7CB31950, 16 bytes long.
 Data: < &#188;&#177;|O           > 08 BC B1 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024F7CB31680, 16 bytes long.
 Data: <&#224;&#187;&#177;|O           > E0 BB B1 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024F7CB316D0, 16 bytes long.
 Data: <&#184;&#187;&#177;|O           > B8 BB B1 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024F7CB2D3E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000024F7CB31D10, 16 bytes long.
 Data: < &#187;&#177;|O           > 90 BB B1 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024F7CB1BB90, 320 bytes long.
 Data: <  &#179;|O   &#224;&#211;&#178;|O   > 10 1D B3 7C 4F 02 00 00 E0 D3 B2 7C 4F 02 00 00 
{273} normal block at 0x0000024F7CB31360, 16 bytes long.
 Data: <&#208;8&#179;|O           > D0 38 B3 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024F7CB318B0, 16 bytes long.
 Data: <&#168;8&#179;|O           > A8 38 B3 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024F7CB2CFC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000024F7CB31310, 16 bytes long.
 Data: < 8&#179;|O           > 80 38 B3 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024F7CB2CF60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000024F7CB31590, 16 bytes long.
 Data: <&#200;7&#179;|O           > C8 37 B3 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024F7CB31E50, 16 bytes long.
 Data: <&#160;7&#179;|O           > A0 37 B3 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024F7CB31B80, 16 bytes long.
 Data: <x7&#179;|O           > 78 37 B3 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024F7CB32170, 16 bytes long.
 Data: <P7&#179;|O           > 50 37 B3 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024F7CB314F0, 16 bytes long.
 Data: <(7&#179;|O           > 28 37 B3 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024F7CB319A0, 16 bytes long.
 Data: < 7&#179;|O           > 00 37 B3 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024F7CB31450, 16 bytes long.
 Data: < &#253;&#178;|O           > 80 FD B2 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024F7CB2FD80, 40 bytes long.
 Data: <P &#179;|O    &#181;d~O   > 50 14 B3 7C 4F 02 00 00 20 B5 64 7E 4F 02 00 00 
{259} normal block at 0x0000024F7CB312C0, 16 bytes long.
 Data: <&#224;6&#179;|O           > E0 36 B3 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024F7CB31400, 16 bytes long.
 Data: <&#184;6&#179;|O           > B8 36 B3 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024F7CB2D6E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000024F7CB32210, 16 bytes long.
 Data: < 6&#179;|O           > 90 36 B3 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024F7CB33690, 992 bytes long.
 Data: < "&#179;|O   &#224;&#214;&#178;|O   > 10 22 B3 7C 4F 02 00 00 E0 D6 B2 7C 4F 02 00 00 
{91} normal block at 0x0000024F7CB2CEA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000024F7CB268F0, 16 bytes long.
 Data: <&#160;&#252;&#178;|O           > A0 FC B2 7C 4F 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000024F7CB2FCA0, 40 bytes long.
 Data: <&#240;h&#178;|O   &#160;&#206;&#178;|O   > F0 68 B2 7C 4F 02 00 00 A0 CE B2 7C 4F 02 00 00 
{68} normal block at 0x0000024F7CB27430, 16 bytes long.
 Data: < &#234;&#253;u&#247;           > 80 EA FD 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024F7CB27110, 16 bytes long.
 Data: <@&#233;&#253;u&#247;           > 40 E9 FD 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024F7CB270C0, 16 bytes long.
 Data: <&#248;W&#250;u&#247;           > F8 57 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024F7CB26C60, 16 bytes long.
 Data: <&#216;W&#250;u&#247;           > D8 57 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024F7CB269E0, 16 bytes long.
 Data: <P &#250;u&#247;           > 50 04 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024F7CB26530, 16 bytes long.
 Data: <0 &#250;u&#247;           > 30 04 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024F7CB27160, 16 bytes long.
 Data: <&#224; &#250;u&#247;           > E0 02 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024F7CB266C0, 16 bytes long.
 Data: <  &#250;u&#247;           > 10 04 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024F7CB272F0, 16 bytes long.
 Data: <p &#250;u&#247;           > 70 04 FA 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024F7CB26DA0, 16 bytes long.
 Data: < &#192;&#248;u&#247;           > 18 C0 F8 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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