Task 38684917

Name test_776-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND7159_0
Workunit 31626416
Created 27 Oct 2026, 18:33:37 UTC
Sent 27 Oct 2026, 18:33:42 UTC
Report deadline 1 Nov 2026, 18:33:42 UTC
Received 27 Oct 2026, 19:03:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629480
Run time 24 min 57 sec
CPU time 23 min 40 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,590.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.97 MB
Peak swap size 9.91 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:38:44 (20712): wrapper (7.9.26016): starting
13:38:44 (20712): 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
13:38:45 (20712): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:38:45 (20712): 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
14:02:48 (20712): C:/Windows/system32/cmd.exe exited; CPU time 1420.578125
14:02:48 (20712): 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: 31384103 bytes.
Dumping objects ->
{3835519} normal block at 0x00000220BECBCDC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x00000220BECBC3B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x00000220BECBC2D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835486} normal block at 0x00000220BCF64810, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x00000220BCF64730, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835444} normal block at 0x00000220BED06040, 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) : {3835431} normal block at 0x00000220BCF5F530, 8 bytes long.
 Data: <  &#240;&#188;    > 00 00 F0 BC 20 02 00 00 
{3833959} normal block at 0x00000220BCF5EEF0, 8 bytes long.
 Data: < z&#207;&#190;    > 00 7A CF BE 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000220BCF608D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000220BCF4F150, 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 0x00000220BCF65810, 16 bytes long.
 Data: <hd&#246;&#188;            > 68 64 F6 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000220BCF65B80, 16 bytes long.
 Data: <@d&#246;&#188;            > 40 64 F6 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000220BCF60300, 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 0x00000220BCF65E50, 16 bytes long.
 Data: < d&#246;&#188;            > 18 64 F6 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000220BCF65AE0, 16 bytes long.
 Data: <&#240;c&#246;&#188;            > F0 63 F6 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000220BCF65F90, 16 bytes long.
 Data: <&#200;c&#246;&#188;            > C8 63 F6 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000220BCF657C0, 16 bytes long.
 Data: <&#160;c&#246;&#188;            > A0 63 F6 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000220BCF64AB0, 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 0x00000220BCF65A90, 16 bytes long.
 Data: <  &#245;&#188;            > 98 8D F5 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000220BCF603C0, 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 0x00000220BCF65770, 16 bytes long.
 Data: <p &#245;&#188;            > 70 8D F5 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000220BCF65180, 16 bytes long.
 Data: <H &#245;&#188;            > 48 8D F5 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000220BCF65310, 16 bytes long.
 Data: <  &#245;&#188;            > 20 8D F5 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000220BCF659A0, 16 bytes long.
 Data: <&#248;&#140;&#245;&#188;            > F8 8C F5 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000220BCF65BD0, 16 bytes long.
 Data: <&#208;&#140;&#245;&#188;            > D0 8C F5 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000220BCF65720, 16 bytes long.
 Data: <&#168;&#140;&#245;&#188;            > A8 8C F5 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000220BCF60000, 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 0x00000220BCF65860, 16 bytes long.
 Data: < &#140;&#245;&#188;            > 80 8C F5 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000220BCF58C80, 320 bytes long.
 Data: <`X&#246;&#188;      &#246;&#188;    > 60 58 F6 BC 20 02 00 00 00 00 F6 BC 20 02 00 00 
{275} normal block at 0x00000220BCF656D0, 16 bytes long.
 Data: < c&#246;&#188;            > 80 63 F6 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000220BCF65220, 16 bytes long.
 Data: <Xc&#246;&#188;            > 58 63 F6 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000220BCF5F7C0, 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 0x00000220BCF65EF0, 16 bytes long.
 Data: <0c&#246;&#188;            > 30 63 F6 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000220BCF60480, 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 0x00000220BCF65630, 16 bytes long.
 Data: <xb&#246;&#188;            > 78 62 F6 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000220BCF65680, 16 bytes long.
 Data: <Pb&#246;&#188;            > 50 62 F6 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000220BCF65C70, 16 bytes long.
 Data: <(b&#246;&#188;            > 28 62 F6 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000220BCF65C20, 16 bytes long.
 Data: < b&#246;&#188;            > 00 62 F6 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000220BCF65B30, 16 bytes long.
 Data: <&#216;a&#246;&#188;            > D8 61 F6 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000220BCF65A40, 16 bytes long.
 Data: <&#176;a&#246;&#188;            > B0 61 F6 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000220BCF65E00, 16 bytes long.
 Data: < K&#246;&#188;            > 20 4B F6 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000220BCF64B20, 40 bytes long.
 Data: < ^&#246;&#188;    @`&#208;&#190;    > 00 5E F6 BC 20 02 00 00 40 60 D0 BE 20 02 00 00 
{261} normal block at 0x00000220BCF654F0, 16 bytes long.
 Data: < a&#246;&#188;            > 90 61 F6 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000220BCF65D10, 16 bytes long.
 Data: <ha&#246;&#188;            > 68 61 F6 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000220BCF5FAC0, 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 0x00000220BCF65DB0, 16 bytes long.
 Data: <@a&#246;&#188;            > 40 61 F6 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000220BCF66140, 992 bytes long.
 Data: <&#176;]&#246;&#188;    &#192;&#250;&#245;&#188;    > B0 5D F6 BC 20 02 00 00 C0 FA F5 BC 20 02 00 00 
{93} normal block at 0x00000220BCF5FB80, 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 0x00000220BCF5F210, 16 bytes long.
 Data: <&#208;I&#246;&#188;            > D0 49 F6 BC 20 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000220BCF649D0, 40 bytes long.
 Data: < &#242;&#245;&#188;     &#251;&#245;&#188;    > 10 F2 F5 BC 20 02 00 00 80 FB F5 BC 20 02 00 00 
{70} normal block at 0x00000220BCF5E9A0, 16 bytes long.
 Data: < &#234;Z&#209;&#247;           > 80 EA 5A D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000220BCF5F120, 16 bytes long.
 Data: <@&#233;Z&#209;&#247;           > 40 E9 5A D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000220BCF5F3F0, 16 bytes long.
 Data: <&#248;WW&#209;&#247;           > F8 57 57 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000220BCF5E900, 16 bytes long.
 Data: <&#216;WW&#209;&#247;           > D8 57 57 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000220BCF5EA40, 16 bytes long.
 Data: <P W&#209;&#247;           > 50 04 57 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000220BCF5EB80, 16 bytes long.
 Data: <0 W&#209;&#247;           > 30 04 57 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000220BCF5F4E0, 16 bytes long.
 Data: <&#224; W&#209;&#247;           > E0 02 57 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000220BCF5E770, 16 bytes long.
 Data: <  W&#209;&#247;           > 10 04 57 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000220BCF5E860, 16 bytes long.
 Data: <p W&#209;&#247;           > 70 04 57 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000220BCF5ED60, 16 bytes long.
 Data: < &#192;U&#209;&#247;           > 18 C0 55 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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