Task 38688206

Name test_238-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND1647_0
Workunit 31629567
Created 28 Oct 2026, 12:21:07 UTC
Sent 28 Oct 2026, 12:21:11 UTC
Report deadline 2 Nov 2026, 12:21:11 UTC
Received 28 Oct 2026, 13:30:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653795
Run time 1 hours 8 min 10 sec
CPU time 1 hours 4 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,071.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 670.90 MB
Peak swap size 3.76 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:23:01 (11404): wrapper (7.9.26016): starting
07:23:01 (11404): 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
07:23:02 (11404): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:23:02 (11404): 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\8\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\8\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
08:30:17 (11404): C:/Windows/system32/cmd.exe exited; CPU time 3881.937500
08:30:17 (11404): 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: 48400817 bytes.
Dumping objects ->
{3835176} normal block at 0x0000018629D86460, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x0000018629D85A50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x0000018629D85CF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835143} normal block at 0x0000018629D865B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835132} normal block at 0x0000018629D86070, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835101} normal block at 0x000001862B93B8C0, 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) : {3835088} normal block at 0x0000018629D57300, 8 bytes long.
 Data: <  r+&#134;   > 00 00 72 2B 86 01 00 00 
{3833945} normal block at 0x0000018629D56A90, 8 bytes long.
 Data: <Pp +&#134;   > 50 70 99 2B 86 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000018629D61190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018629D45A40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000018629D62950, 16 bytes long.
 Data: < 5&#214;)&#134;           > 08 35 D6 29 86 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018629D62630, 16 bytes long.
 Data: <&#224;4&#214;)&#134;           > E0 34 D6 29 86 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018629D5CB70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000018629D624A0, 16 bytes long.
 Data: <&#184;4&#214;)&#134;           > B8 34 D6 29 86 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018629D62400, 16 bytes long.
 Data: < 4&#214;)&#134;           > 90 34 D6 29 86 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018629D62B80, 16 bytes long.
 Data: <h4&#214;)&#134;           > 68 34 D6 29 86 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018629D63120, 16 bytes long.
 Data: <@4&#214;)&#134;           > 40 34 D6 29 86 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018629D5B820, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000018629D630D0, 16 bytes long.
 Data: < &#178;&#212;)&#134;           > 88 B2 D4 29 86 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018629D5D230, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000018629D62E50, 16 bytes long.
 Data: <`&#178;&#212;)&#134;           > 60 B2 D4 29 86 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018629D63080, 16 bytes long.
 Data: <8&#178;&#212;)&#134;           > 38 B2 D4 29 86 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018629D62A90, 16 bytes long.
 Data: < &#178;&#212;)&#134;           > 10 B2 D4 29 86 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018629D63170, 16 bytes long.
 Data: <&#232;&#177;&#212;)&#134;           > E8 B1 D4 29 86 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018629D622C0, 16 bytes long.
 Data: <&#192;&#177;&#212;)&#134;           > C0 B1 D4 29 86 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018629D626D0, 16 bytes long.
 Data: < &#177;&#212;)&#134;           > 98 B1 D4 29 86 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018629D5D7D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000018629D62A40, 16 bytes long.
 Data: <p&#177;&#212;)&#134;           > 70 B1 D4 29 86 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018629D4B170, 320 bytes long.
 Data: <@*&#214;)&#134;   &#208;&#215;&#213;)&#134;   > 40 2A D6 29 86 01 00 00 D0 D7 D5 29 86 01 00 00 
{268} normal block at 0x0000018629D62450, 16 bytes long.
 Data: < 4&#214;)&#134;           > 20 34 D6 29 86 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018629D62F40, 16 bytes long.
 Data: <&#248;3&#214;)&#134;           > F8 33 D6 29 86 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018629D5D710, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000018629D627C0, 16 bytes long.
 Data: <&#208;3&#214;)&#134;           > D0 33 D6 29 86 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018629D5D590, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000018629D62590, 16 bytes long.
 Data: < 3&#214;)&#134;           > 18 33 D6 29 86 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018629D62220, 16 bytes long.
 Data: <&#240;2&#214;)&#134;           > F0 32 D6 29 86 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018629D62D10, 16 bytes long.
 Data: <&#200;2&#214;)&#134;           > C8 32 D6 29 86 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018629D62C70, 16 bytes long.
 Data: <&#160;2&#214;)&#134;           > A0 32 D6 29 86 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018629D62900, 16 bytes long.
 Data: <x2&#214;)&#134;           > 78 32 D6 29 86 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018629D62D60, 16 bytes long.
 Data: <P2&#214;)&#134;           > 50 32 D6 29 86 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018629D62EA0, 16 bytes long.
 Data: <&#224;&#185;&#213;)&#134;           > E0 B9 D5 29 86 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018629D5B9E0, 40 bytes long.
 Data: <&#160;.&#214;)&#134;   &#192;&#184;&#147;+&#134;   > A0 2E D6 29 86 01 00 00 C0 B8 93 2B 86 01 00 00 
{254} normal block at 0x0000018629D62270, 16 bytes long.
 Data: <02&#214;)&#134;           > 30 32 D6 29 86 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018629D625E0, 16 bytes long.
 Data: < 2&#214;)&#134;           > 08 32 D6 29 86 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000018629D5CC90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000018629D62360, 16 bytes long.
 Data: <&#224;1&#214;)&#134;           > E0 31 D6 29 86 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000018629D631E0, 992 bytes long.
 Data: <`#&#214;)&#134;    &#204;&#213;)&#134;   > 60 23 D6 29 86 01 00 00 90 CC D5 29 86 01 00 00 
{86} normal block at 0x0000018629D5D3B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000018629D56F40, 16 bytes long.
 Data: <@&#190;&#213;)&#134;           > 40 BE D5 29 86 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000018629D5BE40, 40 bytes long.
 Data: <@o&#213;)&#134;   &#176;&#211;&#213;)&#134;   > 40 6F D5 29 86 01 00 00 B0 D3 D5 29 86 01 00 00 
{63} normal block at 0x0000018629D572B0, 16 bytes long.
 Data: < &#234; U&#246;           > 80 EA 00 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018629D56D10, 16 bytes long.
 Data: <@&#233; U&#246;           > 40 E9 00 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018629D57210, 16 bytes long.
 Data: <&#248;W&#253;T&#246;           > F8 57 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018629D577B0, 16 bytes long.
 Data: <&#216;W&#253;T&#246;           > D8 57 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018629D578F0, 16 bytes long.
 Data: <P &#253;T&#246;           > 50 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018629D57260, 16 bytes long.
 Data: <0 &#253;T&#246;           > 30 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018629D56CC0, 16 bytes long.
 Data: <&#224; &#253;T&#246;           > E0 02 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018629D57850, 16 bytes long.
 Data: <  &#253;T&#246;           > 10 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000018629D56FE0, 16 bytes long.
 Data: <p &#253;T&#246;           > 70 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000018629D57710, 16 bytes long.
 Data: < &#192;&#251;T&#246;           > 18 C0 FB 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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