Task 38682062

Name test_114-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND8775_0
Workunit 31623697
Created 27 Oct 2026, 6:25:44 UTC
Sent 27 Oct 2026, 6:25:45 UTC
Report deadline 1 Nov 2026, 6:25:45 UTC
Received 27 Oct 2026, 7:01:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648332
Run time 23 min 55 sec
CPU time 22 min 28 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 23,707.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.99 MB
Peak swap size 8.38 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:37:28 (22392): wrapper (7.9.26016): starting
02:37:28 (22392): 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
02:37:29 (22392): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:37:29 (22392): 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
03:00:40 (22392): C:/Windows/system32/cmd.exe exited; CPU time 1348.406250
03:00:40 (22392): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 29199191 bytes.
Dumping objects ->
{3835219} normal block at 0x000001545EF54820, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001545EF54740, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001545EF54DD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001545EF54A50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001545EF54AC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x0000015460C94C80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x0000015460CAED50, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835130} normal block at 0x000001545EF4EBD0, 8 bytes long.
 Data: <  Z_T   > 00 00 5A 5F 54 01 00 00 
{3834528} normal block at 0x0000015460CAE930, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001545EF4EDB0, 8 bytes long.
 Data: < &#207;&#247;^T   > 20 CF F7 5E 54 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001545EF510F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001545EF45F60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001545EF55510, 16 bytes long.
 Data: <&#200;e&#245;^T           > C8 65 F5 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001545EF55C40, 16 bytes long.
 Data: <&#160;e&#245;^T           > A0 65 F5 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001545EF4FE00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001545EF55470, 16 bytes long.
 Data: <xe&#245;^T           > 78 65 F5 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001545EF56050, 16 bytes long.
 Data: <Pe&#245;^T           > 50 65 F5 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001545EF55790, 16 bytes long.
 Data: <(e&#245;^T           > 28 65 F5 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001545EF56190, 16 bytes long.
 Data: < e&#245;^T           > 00 65 F5 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001545EF54900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001545EF56000, 16 bytes long.
 Data: <&#232;&#231;&#243;^T           > E8 E7 F3 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001545EF4F8C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001545EF56230, 16 bytes long.
 Data: <&#192;&#231;&#243;^T           > C0 E7 F3 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001545EF55DD0, 16 bytes long.
 Data: < &#231;&#243;^T           > 98 E7 F3 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001545EF55920, 16 bytes long.
 Data: <p&#231;&#243;^T           > 70 E7 F3 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001545EF55420, 16 bytes long.
 Data: <H&#231;&#243;^T           > 48 E7 F3 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001545EF55330, 16 bytes long.
 Data: < &#231;&#243;^T           > 20 E7 F3 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001545EF55D30, 16 bytes long.
 Data: <&#248;&#230;&#243;^T           > F8 E6 F3 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001545EF4F800, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001545EF55E20, 16 bytes long.
 Data: <&#208;&#230;&#243;^T           > D0 E6 F3 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001545EF3E6D0, 320 bytes long.
 Data: < ^&#245;^T    &#248;&#244;^T   > 20 5E F5 5E 54 01 00 00 00 F8 F4 5E 54 01 00 00 
{269} normal block at 0x000001545EF55A60, 16 bytes long.
 Data: <&#224;d&#245;^T           > E0 64 F5 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001545EF553D0, 16 bytes long.
 Data: <&#184;d&#245;^T           > B8 64 F5 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001545EF4FCE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001545EF55F60, 16 bytes long.
 Data: < d&#245;^T           > 90 64 F5 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001545EF4FF80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001545EF55650, 16 bytes long.
 Data: <&#216;c&#245;^T           > D8 63 F5 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001545EF55380, 16 bytes long.
 Data: <&#176;c&#245;^T           > B0 63 F5 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001545EF554C0, 16 bytes long.
 Data: < c&#245;^T           > 88 63 F5 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001545EF55CE0, 16 bytes long.
 Data: <`c&#245;^T           > 60 63 F5 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001545EF55C90, 16 bytes long.
 Data: <8c&#245;^T           > 38 63 F5 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001545EF55D80, 16 bytes long.
 Data: < c&#245;^T           > 10 63 F5 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001545EF552E0, 16 bytes long.
 Data: < L&#245;^T           > 10 4C F5 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001545EF54C10, 40 bytes long.
 Data: <&#224;R&#245;^T    L&#201;`T   > E0 52 F5 5E 54 01 00 00 80 4C C9 60 54 01 00 00 
{255} normal block at 0x000001545EF56140, 16 bytes long.
 Data: <&#240;b&#245;^T           > F0 62 F5 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001545EF55AB0, 16 bytes long.
 Data: <&#200;b&#245;^T           > C8 62 F5 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001545EF4FC80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001545EF561E0, 16 bytes long.
 Data: <&#160;b&#245;^T           > A0 62 F5 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001545EF562A0, 992 bytes long.
 Data: <&#224;a&#245;^T    &#252;&#244;^T   > E0 61 F5 5E 54 01 00 00 80 FC F4 5E 54 01 00 00 
{87} normal block at 0x000001545EF4FB60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001545EF4E860, 16 bytes long.
 Data: <&#224;&#236;&#243;^T           > E0 EC F3 5E 54 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001545EF3ECE0, 40 bytes long.
 Data: <`&#232;&#244;^T   `&#251;&#244;^T   > 60 E8 F4 5E 54 01 00 00 60 FB F4 5E 54 01 00 00 
{64} normal block at 0x000001545EF4E400, 16 bytes long.
 Data: < &#234;J &#246;           > 80 EA 4A 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001545EF4EE50, 16 bytes long.
 Data: <@&#233;J &#246;           > 40 E9 4A 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001545EF4F1C0, 16 bytes long.
 Data: <&#248;WG &#246;           > F8 57 47 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001545EF4EB80, 16 bytes long.
 Data: <&#216;WG &#246;           > D8 57 47 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001545EF4ECC0, 16 bytes long.
 Data: <P G &#246;           > 50 04 47 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001545EF4EB30, 16 bytes long.
 Data: <0 G &#246;           > 30 04 47 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001545EF4ED10, 16 bytes long.
 Data: <&#224; G &#246;           > E0 02 47 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001545EF4E630, 16 bytes long.
 Data: <  G &#246;           > 10 04 47 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001545EF4E900, 16 bytes long.
 Data: <p G &#246;           > 70 04 47 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001545EF4E9F0, 16 bytes long.
 Data: < &#192;E &#246;           > 18 C0 45 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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