Task 38683669

Name test_583-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND4690_0
Workunit 31625220
Created 27 Oct 2026, 12:47:08 UTC
Sent 27 Oct 2026, 12:47:20 UTC
Report deadline 1 Nov 2026, 12:47:20 UTC
Received 27 Oct 2026, 15:01:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618719
Run time 2 hours 1 min 20 sec
CPU time 1 hours 54 min 40 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,538.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 660.20 MB
Peak swap size 2.20 GB
Peak disk usage 3.43 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:03:19 (9168): wrapper (7.9.26016): starting
14:03:19 (9168): 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
14:03:21 (9168): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:03:22 (9168): 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\1\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\1\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
16:00:25 (9168): C:/Windows/system32/cmd.exe exited; CPU time 6880.156250
16:00:25 (9168): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 73380883 bytes.
Dumping objects ->
{3835251} normal block at 0x0000020D90380FE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000020D90381E50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000020D90381DE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x0000020D90381750, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000020D90381D70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x0000020D90474ED0, 64 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 0x0000020D8E81DC30, 145 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) : {3835162} normal block at 0x0000020D8E7D0FE0, 8 bytes long.
 Data: <        > 00 00 19 90 0D 02 00 00 
{3834548} normal block at 0x0000020D8E81E2B0, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000020D8E7D0F90, 8 bytes long.
 Data: <&#176;&#142; &#142;    > B0 8E 7F 8E 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000020D8E7D1A60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020D8E7BB4E0, 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 0x0000020D8E7C7150, 16 bytes long.
 Data: <H+}&#142;            > 48 2B 7D 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020D8E7C70B0, 16 bytes long.
 Data: < +}&#142;            > 20 2B 7D 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020D8E7CD640, 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 0x0000020D8E7C7060, 16 bytes long.
 Data: <&#248;*}&#142;            > F8 2A 7D 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020D8E7C6FC0, 16 bytes long.
 Data: <&#208;*}&#142;            > D0 2A 7D 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020D8E7C6F70, 16 bytes long.
 Data: <&#168;*}&#142;            > A8 2A 7D 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020D8E7C77E0, 16 bytes long.
 Data: < *}&#142;            > 80 2A 7D 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020D8E7CBC60, 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 0x0000020D8E7C7470, 16 bytes long.
 Data: <H\{&#142;            > 48 5C 7B 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020D8E7CD5E0, 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 0x0000020D8E7C7380, 16 bytes long.
 Data: < \{&#142;            > 20 5C 7B 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020D8E7C7790, 16 bytes long.
 Data: <&#248;[{&#142;            > F8 5B 7B 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020D8E7C6D90, 16 bytes long.
 Data: <&#208;[{&#142;            > D0 5B 7B 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020D8E7C76A0, 16 bytes long.
 Data: <&#168;[{&#142;            > A8 5B 7B 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020D8E7D0CC0, 16 bytes long.
 Data: < [{&#142;            > 80 5B 7B 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020D8E7D1210, 16 bytes long.
 Data: <X[{&#142;            > 58 5B 7B 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020D8E7CCCE0, 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 0x0000020D8E7D11C0, 16 bytes long.
 Data: <0[{&#142;            > 30 5B 7B 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020D8E7B5B30, 320 bytes long.
 Data: <&#192; }&#142;    &#224;&#204;|&#142;    > C0 11 7D 8E 0D 02 00 00 E0 CC 7C 8E 0D 02 00 00 
{268} normal block at 0x0000020D8E7D0D60, 16 bytes long.
 Data: <`*}&#142;            > 60 2A 7D 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020D8E7D1120, 16 bytes long.
 Data: <8*}&#142;            > 38 2A 7D 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020D8E7CD400, 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 0x0000020D8E7D0F40, 16 bytes long.
 Data: < *}&#142;            > 10 2A 7D 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020D8E7CD160, 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 0x0000020D8E7D1350, 16 bytes long.
 Data: <X)}&#142;            > 58 29 7D 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020D8E7D0EF0, 16 bytes long.
 Data: <0)}&#142;            > 30 29 7D 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020D8E7D10D0, 16 bytes long.
 Data: < )}&#142;            > 08 29 7D 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020D8E7D1080, 16 bytes long.
 Data: <&#224;(}&#142;            > E0 28 7D 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020D8E7D1170, 16 bytes long.
 Data: <&#184;(}&#142;            > B8 28 7D 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020D8E7D0EA0, 16 bytes long.
 Data: < (}&#142;            > 90 28 7D 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020D8E7D1260, 16 bytes long.
 Data: < &#184;|&#142;            > 00 B8 7C 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020D8E7CB800, 40 bytes long.
 Data: <` }&#142;    &#208;NG     > 60 12 7D 8E 0D 02 00 00 D0 4E 47 90 0D 02 00 00 
{254} normal block at 0x0000020D8E7D0E50, 16 bytes long.
 Data: <p(}&#142;            > 70 28 7D 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020D8E7D1300, 16 bytes long.
 Data: <H(}&#142;            > 48 28 7D 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000020D8E7CD040, 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 0x0000020D8E7D0C70, 16 bytes long.
 Data: < (}&#142;            > 20 28 7D 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000020D8E7D2820, 992 bytes long.
 Data: <p }&#142;    @&#208;|&#142;    > 70 0C 7D 8E 0D 02 00 00 40 D0 7C 8E 0D 02 00 00 
{86} normal block at 0x0000020D8E7CD4C0, 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 0x0000020D8E7C6B10, 16 bytes long.
 Data: <&#240;&#187;|&#142;            > F0 BB 7C 8E 0D 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000020D8E7CBBF0, 40 bytes long.
 Data: < k|&#142;    &#192;&#212;|&#142;    > 10 6B 7C 8E 0D 02 00 00 C0 D4 7C 8E 0D 02 00 00 
{63} normal block at 0x0000020D8E7C6A70, 16 bytes long.
 Data: < &#234;&#154;&#165;&#246;           > 80 EA 9A A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020D8E7C6CF0, 16 bytes long.
 Data: <@&#233;&#154;&#165;&#246;           > 40 E9 9A A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020D8E7C73D0, 16 bytes long.
 Data: <&#248;W&#151;&#165;&#246;           > F8 57 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020D8E7C75B0, 16 bytes long.
 Data: <&#216;W&#151;&#165;&#246;           > D8 57 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020D8E7C6C00, 16 bytes long.
 Data: <P &#151;&#165;&#246;           > 50 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020D8E7C6ED0, 16 bytes long.
 Data: <0 &#151;&#165;&#246;           > 30 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020D8E7C6E30, 16 bytes long.
 Data: <&#224; &#151;&#165;&#246;           > E0 02 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020D8E7C7010, 16 bytes long.
 Data: <  &#151;&#165;&#246;           > 10 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000020D8E7C7560, 16 bytes long.
 Data: <p &#151;&#165;&#246;           > 70 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000020D8E7C6A20, 16 bytes long.
 Data: < &#192;&#149;&#165;&#246;           > 18 C0 95 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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