Task 38658398

Name test_165-GPUGRID_TEST_ATM_40STEP_20261023-7-40-RND5467_0
Workunit 31601984
Created 24 Oct 2026, 12:37:55 UTC
Sent 24 Oct 2026, 13:33:32 UTC
Report deadline 29 Oct 2026, 13:33:32 UTC
Received 24 Oct 2026, 15:09:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642350
Run time 30 min 47 sec
CPU time 29 min 7 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 727.66 MB
Peak swap size 9.93 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:39:44 (360364): wrapper (7.9.26016): starting
09:39:44 (360364): 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
09:39:45 (360364): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:39:45 (360364): 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
10:09:33 (360364): C:/Windows/system32/cmd.exe exited; CPU time 1747.250000
10:09:33 (360364): 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: 39135361 bytes.
Dumping objects ->
{3835248} normal block at 0x0000019E39C27BF0, 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 0x0000019E39C27870, 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 0x0000019E39C27E20, 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 0x0000019E39C27CD0, 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 0x0000019E39C279C0, 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 0x0000019E3BADD0D0, 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 0x0000019E39BFE900, 8 bytes long.
 Data: <   :&#158;   > 00 00 12 3A 9E 01 00 00 
{3833959} normal block at 0x0000019E39BFF4E0, 8 bytes long.
 Data: <`\&#194;9&#158;   > 60 5C C2 39 9E 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000019E39BDA9A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019E39BDCBA0, 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 0x0000019E39BFF2B0, 16 bytes long.
 Data: <&#248;&#193;&#191;9&#158;           > F8 C1 BF 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019E39BFF260, 16 bytes long.
 Data: <&#208;&#193;&#191;9&#158;           > D0 C1 BF 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019E39BFF880, 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 0x0000019E39BFF120, 16 bytes long.
 Data: <&#168;&#193;&#191;9&#158;           > A8 C1 BF 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019E39BFF080, 16 bytes long.
 Data: < &#193;&#191;9&#158;           > 80 C1 BF 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019E39BFF670, 16 bytes long.
 Data: <X&#193;&#191;9&#158;           > 58 C1 BF 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019E39BFF030, 16 bytes long.
 Data: <0&#193;&#191;9&#158;           > 30 C1 BF 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019E39BF67D0, 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 0x0000019E39BFEF40, 16 bytes long.
 Data: <&#232;&#229;&#188;9&#158;           > E8 E5 BC 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019E39C00060, 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 0x0000019E39BFEE00, 16 bytes long.
 Data: <&#192;&#229;&#188;9&#158;           > C0 E5 BC 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019E39BFF350, 16 bytes long.
 Data: < &#229;&#188;9&#158;           > 98 E5 BC 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019E39BFED60, 16 bytes long.
 Data: <p&#229;&#188;9&#158;           > 70 E5 BC 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019E39BFEAE0, 16 bytes long.
 Data: <H&#229;&#188;9&#158;           > 48 E5 BC 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019E39BFED10, 16 bytes long.
 Data: < &#229;&#188;9&#158;           > 20 E5 BC 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019E39BFE8B0, 16 bytes long.
 Data: <&#248;&#228;&#188;9&#158;           > F8 E4 BC 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019E39C00300, 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 0x0000019E39BFECC0, 16 bytes long.
 Data: <&#208;&#228;&#188;9&#158;           > D0 E4 BC 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019E39BCE4D0, 320 bytes long.
 Data: <&#192;&#236;&#191;9&#158;     &#192;9&#158;   > C0 EC BF 39 9E 01 00 00 00 03 C0 39 9E 01 00 00 
{275} normal block at 0x0000019E39BFF210, 16 bytes long.
 Data: < &#193;&#191;9&#158;           > 10 C1 BF 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019E39BFF300, 16 bytes long.
 Data: <&#232;&#192;&#191;9&#158;           > E8 C0 BF 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019E39C004E0, 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 0x0000019E39BFEC70, 16 bytes long.
 Data: <&#192;&#192;&#191;9&#158;           > C0 C0 BF 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019E39BFF820, 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 0x0000019E39BFEC20, 16 bytes long.
 Data: < &#192;&#191;9&#158;           > 08 C0 BF 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019E39BFEFE0, 16 bytes long.
 Data: <&#224;&#191;&#191;9&#158;           > E0 BF BF 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019E39BFF3F0, 16 bytes long.
 Data: <&#184;&#191;&#191;9&#158;           > B8 BF BF 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019E39BFEF90, 16 bytes long.
 Data: < &#191;&#191;9&#158;           > 90 BF BF 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019E39BFE9F0, 16 bytes long.
 Data: <h&#191;&#191;9&#158;           > 68 BF BF 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019E39BFEBD0, 16 bytes long.
 Data: <@&#191;&#191;9&#158;           > 40 BF BF 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019E39BFEEA0, 16 bytes long.
 Data: <&#240;f&#191;9&#158;           > F0 66 BF 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019E39BF66F0, 40 bytes long.
 Data: <&#160;&#238;&#191;9&#158;   &#208;&#208;&#173;;&#158;   > A0 EE BF 39 9E 01 00 00 D0 D0 AD 3B 9E 01 00 00 
{261} normal block at 0x0000019E39BFE9A0, 16 bytes long.
 Data: < &#191;&#191;9&#158;           > 20 BF BF 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019E39BFEEF0, 16 bytes long.
 Data: <&#248;&#190;&#191;9&#158;           > F8 BE BF 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019E39BE2EA0, 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 0x0000019E39BFE860, 16 bytes long.
 Data: <&#208;&#190;&#191;9&#158;           > D0 BE BF 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019E39BFBED0, 992 bytes long.
 Data: <`&#232;&#191;9&#158;   &#160;.&#190;9&#158;   > 60 E8 BF 39 9E 01 00 00 A0 2E BE 39 9E 01 00 00 
{93} normal block at 0x0000019E39BE3620, 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 0x0000019E39BE8FE0, 16 bytes long.
 Data: < i&#191;9&#158;           > 20 69 BF 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000019E39BF6920, 40 bytes long.
 Data: <&#224; &#190;9&#158;    6&#190;9&#158;   > E0 8F BE 39 9E 01 00 00 20 36 BE 39 9E 01 00 00 
{70} normal block at 0x0000019E39BE8F90, 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 0x0000019E39BE8E00, 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 0x0000019E39BE9BC0, 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 0x0000019E39BE9A30, 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 0x0000019E39BE8DB0, 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 0x0000019E39BE9080, 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 0x0000019E39BE9850, 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 0x0000019E39BE93F0, 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 0x0000019E39BE93A0, 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 0x0000019E39BE9A80, 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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