Task 38652364

Name test_453-GPUGRID_TEST_ATM_40STEP_20261023-1-40-RND3777_0
Workunit 31596552
Created 24 Oct 2026, 3:45:26 UTC
Sent 24 Oct 2026, 3:55:46 UTC
Report deadline 29 Oct 2026, 3:55:46 UTC
Received 24 Oct 2026, 5:02:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642350
Run time 27 min 29 sec
CPU time 25 min 29 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,408.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.94 MB
Peak swap size 9.87 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:36:01 (372000): wrapper (7.9.26016): starting
23:36:01 (372000): 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
23:36:02 (372000): Library/usr/bin/tar.exe exited; CPU time 0.031250
23:36:02 (372000): 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
00:02:13 (372000): C:/Windows/system32/cmd.exe exited; CPU time 1529.218750
00:02:13 (372000): 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: 34832935 bytes.
Dumping objects ->
{3835248} normal block at 0x0000028AB1435AB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x0000028AB1435FF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000028AB1435A40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835215} normal block at 0x0000028AB14359D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000028AB1436530, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835173} normal block at 0x0000028AB318BC80, 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) : {3835160} normal block at 0x0000028AB140D650, 8 bytes long.
 Data: <  ;&#177;&#138;   > 00 00 3B B1 8A 02 00 00 
{3833959} normal block at 0x0000028AB140D7E0, 8 bytes long.
 Data: <&#192;DC&#177;&#138;   > C0 44 43 B1 8A 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000028AB13EAAE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000028AB13ECCC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000028AB140CF70, 16 bytes long.
 Data: <8&#134;@&#177;&#138;           > 38 86 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028AB140CE30, 16 bytes long.
 Data: < &#134;@&#177;&#138;           > 10 86 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028AB140DF80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000028AB140D1A0, 16 bytes long.
 Data: <&#232;&#133;@&#177;&#138;           > E8 85 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028AB140D100, 16 bytes long.
 Data: <&#192;&#133;@&#177;&#138;           > C0 85 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028AB140D510, 16 bytes long.
 Data: < &#133;@&#177;&#138;           > 98 85 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028AB140D6A0, 16 bytes long.
 Data: <p&#133;@&#177;&#138;           > 70 85 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028AB1406B60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000028AB140CCF0, 16 bytes long.
 Data: <&#248; @&#177;&#138;           > F8 81 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028AB140EA00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000028AB140D0B0, 16 bytes long.
 Data: <&#208; @&#177;&#138;           > D0 81 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028AB140D920, 16 bytes long.
 Data: <&#168; @&#177;&#138;           > A8 81 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028AB140D2E0, 16 bytes long.
 Data: <  @&#177;&#138;           > 80 81 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028AB140CCA0, 16 bytes long.
 Data: <X @&#177;&#138;           > 58 81 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028AB140D8D0, 16 bytes long.
 Data: <0 @&#177;&#138;           > 30 81 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028AB140D740, 16 bytes long.
 Data: <  @&#177;&#138;           > 08 81 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028AB140E3A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000028AB140D240, 16 bytes long.
 Data: <&#224; @&#177;&#138;           > E0 80 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028AB14080E0, 320 bytes long.
 Data: <@&#210;@&#177;&#138;   &#160;&#227;@&#177;&#138;   > 40 D2 40 B1 8A 02 00 00 A0 E3 40 B1 8A 02 00 00 
{275} normal block at 0x0000028AB140CC50, 16 bytes long.
 Data: <P&#133;@&#177;&#138;           > 50 85 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028AB140D420, 16 bytes long.
 Data: <(&#133;@&#177;&#138;           > 28 85 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028AB140E9A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000028AB140D380, 16 bytes long.
 Data: < &#133;@&#177;&#138;           > 00 85 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028AB140E280, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000028AB140CC00, 16 bytes long.
 Data: <H&#132;@&#177;&#138;           > 48 84 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028AB140D830, 16 bytes long.
 Data: < &#132;@&#177;&#138;           > 20 84 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028AB140D560, 16 bytes long.
 Data: <&#248;&#131;@&#177;&#138;           > F8 83 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028AB140DA60, 16 bytes long.
 Data: <&#208;&#131;@&#177;&#138;           > D0 83 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028AB140D4C0, 16 bytes long.
 Data: <&#168;&#131;@&#177;&#138;           > A8 83 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028AB140D470, 16 bytes long.
 Data: < &#131;@&#177;&#138;           > 80 83 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028AB140D150, 16 bytes long.
 Data: <pg@&#177;&#138;           > 70 67 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028AB1406770, 40 bytes long.
 Data: <P&#209;@&#177;&#138;    &#188; &#179;&#138;   > 50 D1 40 B1 8A 02 00 00 80 BC 18 B3 8A 02 00 00 
{261} normal block at 0x0000028AB140D600, 16 bytes long.
 Data: <`&#131;@&#177;&#138;           > 60 83 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028AB140D290, 16 bytes long.
 Data: <8&#131;@&#177;&#138;           > 38 83 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028AB13F3200, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000028AB140DAB0, 16 bytes long.
 Data: < &#131;@&#177;&#138;           > 10 83 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028AB1408310, 992 bytes long.
 Data: <&#176;&#218;@&#177;&#138;    2?&#177;&#138;   > B0 DA 40 B1 8A 02 00 00 00 32 3F B1 8A 02 00 00 
{93} normal block at 0x0000028AB13F38C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000028AB13F9580, 16 bytes long.
 Data: <Ph@&#177;&#138;           > 50 68 40 B1 8A 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000028AB1406850, 40 bytes long.
 Data: < &#149;?&#177;&#138;   &#192;8?&#177;&#138;   > 80 95 3F B1 8A 02 00 00 C0 38 3F B1 8A 02 00 00 
{70} normal block at 0x0000028AB13F9300, 16 bytes long.
 Data: < &#234;&#255;&#154;&#246;           > 80 EA FF 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028AB13F9260, 16 bytes long.
 Data: <@&#233;&#255;&#154;&#246;           > 40 E9 FF 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028AB13F9AD0, 16 bytes long.
 Data: <&#248;W&#252;&#154;&#246;           > F8 57 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028AB13F9A80, 16 bytes long.
 Data: <&#216;W&#252;&#154;&#246;           > D8 57 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028AB13F9710, 16 bytes long.
 Data: <P &#252;&#154;&#246;           > 50 04 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028AB13F95D0, 16 bytes long.
 Data: <0 &#252;&#154;&#246;           > 30 04 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028AB13F90D0, 16 bytes long.
 Data: <&#224; &#252;&#154;&#246;           > E0 02 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028AB13F9530, 16 bytes long.
 Data: <  &#252;&#154;&#246;           > 10 04 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028AB13F9030, 16 bytes long.
 Data: <p &#252;&#154;&#246;           > 70 04 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028AB13F8DB0, 16 bytes long.
 Data: < &#192;&#250;&#154;&#246;           > 18 C0 FA 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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