Task 38685347

Name test_681-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND5758_0
Workunit 31626817
Created 27 Oct 2026, 20:37:43 UTC
Sent 27 Oct 2026, 20:37:51 UTC
Report deadline 1 Nov 2026, 20:37:51 UTC
Received 27 Oct 2026, 22:06:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 520656
Run time 40 min 23 sec
CPU time 36 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,454.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 713.20 MB
Peak swap size 6.74 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:23:01 (8040): wrapper (7.9.26016): starting
17:23:01 (8040): 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
17:23:02 (8040): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:23:02 (8040): 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\16\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\16\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
18:05:58 (8040): C:/Windows/system32/cmd.exe exited; CPU time 2201.687500
18:05:58 (8040): 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: 37836703 bytes.
Dumping objects ->
{3835258} normal block at 0x000001F1B0FDD340, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x000001F1B0FDD3B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001F1B0FDD7A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835225} normal block at 0x000001F1AF234D90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001F1AF234D20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835183} normal block at 0x000001F1B1028810, 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) : {3835170} normal block at 0x000001F1AF22DB70, 8 bytes long.
 Data: <  o&#175;&#241;   > 00 00 6F AF F1 01 00 00 
{3833961} normal block at 0x000001F1AF22E160, 8 bytes long.
 Data: <&#192;T &#177;&#241;   > C0 54 08 B1 F1 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F1AF231270, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F1AF226D30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001F1AF2360A0, 16 bytes long.
 Data: < [#&#175;&#241;           > 98 5B 23 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F1AF236640, 16 bytes long.
 Data: <p[#&#175;&#241;           > 70 5B 23 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F1AF22FA60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001F1AF2369B0, 16 bytes long.
 Data: <H[#&#175;&#241;           > 48 5B 23 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F1AF235DD0, 16 bytes long.
 Data: < [#&#175;&#241;           > 20 5B 23 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F1AF236050, 16 bytes long.
 Data: <&#248;Z#&#175;&#241;           > F8 5A 23 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F1AF236A00, 16 bytes long.
 Data: <&#208;Z#&#175;&#241;           > D0 5A 23 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F1AF234E70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001F1AF235FB0, 16 bytes long.
 Data: <&#216;&#147;"&#175;&#241;           > D8 93 22 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F1AF22F580, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001F1AF236870, 16 bytes long.
 Data: <&#176;&#147;"&#175;&#241;           > B0 93 22 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F1AF236A50, 16 bytes long.
 Data: < &#147;"&#175;&#241;           > 88 93 22 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F1AF236410, 16 bytes long.
 Data: <`&#147;"&#175;&#241;           > 60 93 22 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F1AF236960, 16 bytes long.
 Data: <8&#147;"&#175;&#241;           > 38 93 22 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F1AF236190, 16 bytes long.
 Data: < &#147;"&#175;&#241;           > 10 93 22 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F1AF2365A0, 16 bytes long.
 Data: <&#232;&#146;"&#175;&#241;           > E8 92 22 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F1AF22FE80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001F1AF2360F0, 16 bytes long.
 Data: <&#192;&#146;"&#175;&#241;           > C0 92 22 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F1AF2292C0, 320 bytes long.
 Data: <&#240;`#&#175;&#241;    &#254;"&#175;&#241;   > F0 60 23 AF F1 01 00 00 80 FE 22 AF F1 01 00 00 
{276} normal block at 0x000001F1AF235E20, 16 bytes long.
 Data: <&#176;Z#&#175;&#241;           > B0 5A 23 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F1AF236B40, 16 bytes long.
 Data: < Z#&#175;&#241;           > 88 5A 23 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F1AF22FB20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001F1AF2364B0, 16 bytes long.
 Data: <`Z#&#175;&#241;           > 60 5A 23 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F1AF230000, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001F1AF236550, 16 bytes long.
 Data: <&#168;Y#&#175;&#241;           > A8 59 23 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F1AF236AF0, 16 bytes long.
 Data: < Y#&#175;&#241;           > 80 59 23 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F1AF2363C0, 16 bytes long.
 Data: <XY#&#175;&#241;           > 58 59 23 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F1AF236000, 16 bytes long.
 Data: <0Y#&#175;&#241;           > 30 59 23 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F1AF235F60, 16 bytes long.
 Data: < Y#&#175;&#241;           > 08 59 23 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F1AF22E1B0, 16 bytes long.
 Data: <&#224;X#&#175;&#241;           > E0 58 23 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F1AF22E020, 16 bytes long.
 Data: <`R#&#175;&#241;           > 60 52 23 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F1AF235260, 40 bytes long.
 Data: < &#224;"&#175;&#241;      &#177;&#241;   > 20 E0 22 AF F1 01 00 00 10 88 02 B1 F1 01 00 00 
{262} normal block at 0x000001F1AF22DF80, 16 bytes long.
 Data: <&#192;X#&#175;&#241;           > C0 58 23 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F1AF22E430, 16 bytes long.
 Data: < X#&#175;&#241;           > 98 58 23 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F1AF22F760, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001F1AF22E070, 16 bytes long.
 Data: <pX#&#175;&#241;           > 70 58 23 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F1AF235870, 992 bytes long.
 Data: <p&#224;"&#175;&#241;   `&#247;"&#175;&#241;   > 70 E0 22 AF F1 01 00 00 60 F7 22 AF F1 01 00 00 
{94} normal block at 0x000001F1AF22FE20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001F1AF22D800, 16 bytes long.
 Data: < N#&#175;&#241;           > 00 4E 23 AF F1 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001F1AF234E00, 40 bytes long.
 Data: < &#216;"&#175;&#241;    &#254;"&#175;&#241;   > 00 D8 22 AF F1 01 00 00 20 FE 22 AF F1 01 00 00 
{71} normal block at 0x000001F1AF22D990, 16 bytes long.
 Data: < &#234;&#239;N&#246;           > 80 EA EF 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F1AF22D760, 16 bytes long.
 Data: <@&#233;&#239;N&#246;           > 40 E9 EF 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F1AF22D850, 16 bytes long.
 Data: <&#248;W&#236;N&#246;           > F8 57 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F1AF22E0C0, 16 bytes long.
 Data: <&#216;W&#236;N&#246;           > D8 57 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F1AF22E110, 16 bytes long.
 Data: <P &#236;N&#246;           > 50 04 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F1AF22D940, 16 bytes long.
 Data: <0 &#236;N&#246;           > 30 04 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F1AF22D9E0, 16 bytes long.
 Data: <&#224; &#236;N&#246;           > E0 02 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F1AF22DC10, 16 bytes long.
 Data: <  &#236;N&#246;           > 10 04 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F1AF22D6C0, 16 bytes long.
 Data: <p &#236;N&#246;           > 70 04 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F1AF22D8F0, 16 bytes long.
 Data: < &#192;&#234;N&#246;           > 18 C0 EA 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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