Task 38681223

Name test_935-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND7201_1
Workunit 31622812
Created 27 Oct 2026, 3:07:49 UTC
Sent 27 Oct 2026, 3:07:50 UTC
Report deadline 1 Nov 2026, 3:07:50 UTC
Received 27 Oct 2026, 4:17:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640482
Run time 59 min 54 sec
CPU time 56 min 16 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,524.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.09 MB
Peak swap size 6.53 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:17:51 (14280): wrapper (7.9.26016): starting
23:17:51 (14280): 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
23:17:54 (14280): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:17:54 (14280): 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
00:16:31 (14280): C:/Windows/system32/cmd.exe exited; CPU time 3376.234375
00:16:31 (14280): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 54266049 bytes.
Dumping objects ->
{3835319} normal block at 0x000001D42AC6F4E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x000001D42AC6E600, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x000001D42AC6F2B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x000001D428F63270, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001D428F63190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x000001D42AC1ADC0, 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) : {3835231} normal block at 0x000001D428F5D410, 8 bytes long.
 Data: <  F)&#212;   > 00 00 46 29 D4 01 00 00 
{3833951} normal block at 0x000001D428F5C880, 8 bytes long.
 Data: <&#240;&#181;&#199;*&#212;   > F0 B5 C7 2A D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001D428F5E580, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D428F4F3E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001D428F642D0, 16 bytes long.
 Data: <&#232;@&#246;(&#212;           > E8 40 F6 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D428F64960, 16 bytes long.
 Data: <&#192;@&#246;(&#212;           > C0 40 F6 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D428F5E3B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001D428F64E60, 16 bytes long.
 Data: < @&#246;(&#212;           > 98 40 F6 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D428F64640, 16 bytes long.
 Data: <p@&#246;(&#212;           > 70 40 F6 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D428F65090, 16 bytes long.
 Data: <H@&#246;(&#212;           > 48 40 F6 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D428F647D0, 16 bytes long.
 Data: < @&#246;(&#212;           > 20 40 F6 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D428F633C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001D428F64FF0, 16 bytes long.
 Data: < &#198;&#244;(&#212;           > 08 C6 F4 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D428F5D990, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001D428F645F0, 16 bytes long.
 Data: <&#224;&#197;&#244;(&#212;           > E0 C5 F4 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D428F64AA0, 16 bytes long.
 Data: <&#184;&#197;&#244;(&#212;           > B8 C5 F4 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D428F65040, 16 bytes long.
 Data: < &#197;&#244;(&#212;           > 90 C5 F4 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D428F64B40, 16 bytes long.
 Data: <h&#197;&#244;(&#212;           > 68 C5 F4 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D428F645A0, 16 bytes long.
 Data: <@&#197;&#244;(&#212;           > 40 C5 F4 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D428F64500, 16 bytes long.
 Data: < &#197;&#244;(&#212;           > 18 C5 F4 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D428F5E410, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001D428F64E10, 16 bytes long.
 Data: <&#240;&#196;&#244;(&#212;           > F0 C4 F4 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D428F4C4F0, 320 bytes long.
 Data: < N&#246;(&#212;    &#228;&#245;(&#212;   > 10 4E F6 28 D4 01 00 00 10 E4 F5 28 D4 01 00 00 
{271} normal block at 0x000001D428F646E0, 16 bytes long.
 Data: < @&#246;(&#212;           > 00 40 F6 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D428F64780, 16 bytes long.
 Data: <&#216;?&#246;(&#212;           > D8 3F F6 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D428F5D750, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001D428F64C30, 16 bytes long.
 Data: <&#176;?&#246;(&#212;           > B0 3F F6 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D428F5E230, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001D428F64280, 16 bytes long.
 Data: <&#248;>&#246;(&#212;           > F8 3E F6 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D428F64820, 16 bytes long.
 Data: <&#208;>&#246;(&#212;           > D0 3E F6 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D428F64550, 16 bytes long.
 Data: <&#168;>&#246;(&#212;           > A8 3E F6 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D428F5C790, 16 bytes long.
 Data: < >&#246;(&#212;           > 80 3E F6 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D428F5CC90, 16 bytes long.
 Data: <X>&#246;(&#212;           > 58 3E F6 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D428F5D460, 16 bytes long.
 Data: <0>&#246;(&#212;           > 30 3E F6 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D428F5D3C0, 16 bytes long.
 Data: <04&#246;(&#212;           > 30 34 F6 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D428F63430, 40 bytes long.
 Data: <&#192;&#211;&#245;(&#212;   &#192;&#173;&#193;*&#212;   > C0 D3 F5 28 D4 01 00 00 C0 AD C1 2A D4 01 00 00 
{257} normal block at 0x000001D428F5CF10, 16 bytes long.
 Data: < >&#246;(&#212;           > 10 3E F6 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D428F5CCE0, 16 bytes long.
 Data: <&#232;=&#246;(&#212;           > E8 3D F6 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D428F5D5D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001D428F5D280, 16 bytes long.
 Data: <&#192;=&#246;(&#212;           > C0 3D F6 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D428F63DC0, 992 bytes long.
 Data: < &#210;&#245;(&#212;   &#208;&#213;&#245;(&#212;   > 80 D2 F5 28 D4 01 00 00 D0 D5 F5 28 D4 01 00 00 
{89} normal block at 0x000001D428F5D570, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001D428F5C970, 16 bytes long.
 Data: < 5&#246;(&#212;           > 80 35 F6 28 D4 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001D428F63580, 40 bytes long.
 Data: <p&#201;&#245;(&#212;   p&#213;&#245;(&#212;   > 70 C9 F5 28 D4 01 00 00 70 D5 F5 28 D4 01 00 00 
{66} normal block at 0x000001D428F5C8D0, 16 bytes long.
 Data: < &#234;&#193;s&#246;           > 80 EA C1 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D428F5CBA0, 16 bytes long.
 Data: <@&#233;&#193;s&#246;           > 40 E9 C1 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D428F5D2D0, 16 bytes long.
 Data: <&#248;W&#190;s&#246;           > F8 57 BE 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D428F5CDD0, 16 bytes long.
 Data: <&#216;W&#190;s&#246;           > D8 57 BE 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D428F5CB50, 16 bytes long.
 Data: <P &#190;s&#246;           > 50 04 BE 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D428F5C830, 16 bytes long.
 Data: <0 &#190;s&#246;           > 30 04 BE 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D428F5D320, 16 bytes long.
 Data: <&#224; &#190;s&#246;           > E0 02 BE 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D428F5D050, 16 bytes long.
 Data: <  &#190;s&#246;           > 10 04 BE 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D428F5D4B0, 16 bytes long.
 Data: <p &#190;s&#246;           > 70 04 BE 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D428F5C560, 16 bytes long.
 Data: < &#192;&#188;s&#246;           > 18 C0 BC 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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