Task 38661627

Name test_769-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND0276_0
Workunit 31605029
Created 24 Oct 2026, 16:03:11 UTC
Sent 24 Oct 2026, 17:51:43 UTC
Report deadline 29 Oct 2026, 17:51:43 UTC
Received 24 Oct 2026, 19:20:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649181
Run time 35 min 49 sec
CPU time 32 min 27 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,847.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.98 MB
Peak swap size 8.42 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:53:52 (30680): wrapper (7.9.26016): starting
19:53:52 (30680): 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
19:53:54 (30680): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:53:54 (30680): 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 'H:\ProgramData\BOINC\slots\21\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 'H:\ProgramData\BOINC\slots\21\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
20:28:16 (30680): C:/Windows/system32/cmd.exe exited; CPU time 1947.953125
20:28:16 (30680): 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: 41272331 bytes.
Dumping objects ->
{3835430} normal block at 0x000002A820DB82B0, 48 bytes long.
 Data: <PATH=H:\ProgramD> 50 41 54 48 3D 48 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x000002A820DB8550, 48 bytes long.
 Data: <HOME=H:\ProgramD> 48 4F 4D 45 3D 48 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x000002A820DB81D0, 48 bytes long.
 Data: <TMP=H:\ProgramDa> 54 4D 50 3D 48 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835397} normal block at 0x000002A820DB84E0, 48 bytes long.
 Data: <TEMP=H:\ProgramD> 54 45 4D 50 3D 48 3A 5C 50 72 6F 67 72 61 6D 44 
{3835386} normal block at 0x000002A820DB8400, 48 bytes long.
 Data: <TMPDIR=H:\Progra> 54 4D 50 44 49 52 3D 48 3A 5C 50 72 6F 67 72 61 
{3835355} normal block at 0x000002A822B1DA30, 64 bytes long.
 Data: <PATH=H:\ProgramD> 50 41 54 48 3D 48 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835342} normal block at 0x000002A820DB1430, 8 bytes long.
 Data: <  (!&#168;   > 00 00 28 21 A8 02 00 00 
{3833955} normal block at 0x000002A820DB17F0, 8 bytes long.
 Data: <&#176;/&#218; &#168;   > B0 2F DA 20 A8 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002A820DACA70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A820DA55F0, 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 0x000002A820DB91D0, 16 bytes long.
 Data: <(&#158;&#219; &#168;           > 28 9E DB 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A820DB8F50, 16 bytes long.
 Data: < &#158;&#219; &#168;           > 00 9E DB 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A820DB4190, 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 0x000002A820DB8C30, 16 bytes long.
 Data: <&#216; &#219; &#168;           > D8 9D DB 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A820DB9810, 16 bytes long.
 Data: <&#176; &#219; &#168;           > B0 9D DB 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A820DB9630, 16 bytes long.
 Data: <  &#219; &#168;           > 88 9D DB 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A820DB9680, 16 bytes long.
 Data: <` &#219; &#168;           > 60 9D DB 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A820DB8010, 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 0x000002A820DB8F00, 16 bytes long.
 Data: <&#216;+&#218; &#168;           > D8 2B DA 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A820DB4730, 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 0x000002A820DB9720, 16 bytes long.
 Data: <&#176;+&#218; &#168;           > B0 2B DA 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A820DB8EB0, 16 bytes long.
 Data: < +&#218; &#168;           > 88 2B DA 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A820DB8D70, 16 bytes long.
 Data: <`+&#218; &#168;           > 60 2B DA 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A820DB9A40, 16 bytes long.
 Data: <8+&#218; &#168;           > 38 2B DA 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A820DB94F0, 16 bytes long.
 Data: < +&#218; &#168;           > 10 2B DA 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A820DB9400, 16 bytes long.
 Data: <&#232;*&#218; &#168;           > E8 2A DA 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A820DB4A30, 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 0x000002A820DB9310, 16 bytes long.
 Data: <&#192;*&#218; &#168;           > C0 2A DA 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A820DA2AC0, 320 bytes long.
 Data: < &#147;&#219; &#168;   0J&#219; &#168;   > 10 93 DB 20 A8 02 00 00 30 4A DB 20 A8 02 00 00 
{273} normal block at 0x000002A820DB95E0, 16 bytes long.
 Data: <@ &#219; &#168;           > 40 9D DB 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A820DB9360, 16 bytes long.
 Data: <  &#219; &#168;           > 18 9D DB 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A820DB49D0, 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 0x000002A820DB9220, 16 bytes long.
 Data: <&#240;&#156;&#219; &#168;           > F0 9C DB 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A820DB4430, 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 0x000002A820DB9860, 16 bytes long.
 Data: <8&#156;&#219; &#168;           > 38 9C DB 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A820DB99A0, 16 bytes long.
 Data: < &#156;&#219; &#168;           > 10 9C DB 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A820DB8FA0, 16 bytes long.
 Data: <&#232;&#155;&#219; &#168;           > E8 9B DB 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A820DB8DC0, 16 bytes long.
 Data: <&#192;&#155;&#219; &#168;           > C0 9B DB 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A820DB9540, 16 bytes long.
 Data: < &#155;&#219; &#168;           > 98 9B DB 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A820DB92C0, 16 bytes long.
 Data: <p&#155;&#219; &#168;           > 70 9B DB 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A820DB9770, 16 bytes long.
 Data: <0 &#219; &#168;           > 30 7F DB 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A820DB7F30, 40 bytes long.
 Data: <p&#151;&#219; &#168;   0&#218;&#177;"&#168;   > 70 97 DB 20 A8 02 00 00 30 DA B1 22 A8 02 00 00 
{259} normal block at 0x000002A820DB9950, 16 bytes long.
 Data: <P&#155;&#219; &#168;           > 50 9B DB 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A820DB9900, 16 bytes long.
 Data: <(&#155;&#219; &#168;           > 28 9B DB 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A820DB43D0, 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 0x000002A820DB8E10, 16 bytes long.
 Data: < &#155;&#219; &#168;           > 00 9B DB 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A820DB9B00, 992 bytes long.
 Data: < &#142;&#219; &#168;   &#208;C&#219; &#168;   > 10 8E DB 20 A8 02 00 00 D0 43 DB 20 A8 02 00 00 
{91} normal block at 0x000002A820DB4B50, 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 0x000002A820DB16B0, 16 bytes long.
 Data: <`&#219;&#218; &#168;           > 60 DB DA 20 A8 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002A820DADB60, 40 bytes long.
 Data: <&#176; &#219; &#168;   PK&#219; &#168;   > B0 16 DB 20 A8 02 00 00 50 4B DB 20 A8 02 00 00 
{68} normal block at 0x000002A820DB1610, 16 bytes long.
 Data: < &#234;&#137;.&#246;           > 80 EA 89 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A820DB13E0, 16 bytes long.
 Data: <@&#233;&#137;.&#246;           > 40 E9 89 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A820DB1200, 16 bytes long.
 Data: <&#248;W&#134;.&#246;           > F8 57 86 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A820DB1840, 16 bytes long.
 Data: <&#216;W&#134;.&#246;           > D8 57 86 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A820DB0D00, 16 bytes long.
 Data: <P &#134;.&#246;           > 50 04 86 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A820DB1A20, 16 bytes long.
 Data: <0 &#134;.&#246;           > 30 04 86 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A820DB1980, 16 bytes long.
 Data: <&#224; &#134;.&#246;           > E0 02 86 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A820DB10C0, 16 bytes long.
 Data: <  &#134;.&#246;           > 10 04 86 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A820DB0EE0, 16 bytes long.
 Data: <p &#134;.&#246;           > 70 04 86 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A820DB1110, 16 bytes long.
 Data: < &#192;&#132;.&#246;           > 18 C0 84 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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