Task 38679662

Name test_982-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND6536_0
Workunit 31621429
Created 26 Oct 2026, 21:18:49 UTC
Sent 26 Oct 2026, 21:18:53 UTC
Report deadline 31 Oct 2026, 21:18:53 UTC
Received 26 Oct 2026, 21:45:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580417
Run time 26 min 9 sec
CPU time 25 min 13 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,066.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.82 MB
Peak swap size 6.79 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.15</core_client_version>
<![CDATA[
<stderr_txt>
17:20:00 (18176): wrapper (7.9.26016): starting
17:20:00 (18176): 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
17:20:01 (18176): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:20:01 (18176): 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
17:45:18 (18176): C:/Windows/system32/cmd.exe exited; CPU time 1513.765625
17:45:18 (18176): 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: 27314189 bytes.
Dumping objects ->
{3835542} normal block at 0x0000028EBC0F6650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835531} normal block at 0x0000028EBC0F6500, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000028EBC0F6420, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835509} normal block at 0x0000028EBC0F6880, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835498} normal block at 0x0000028EBC0F63B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835467} normal block at 0x0000028EBDDEACF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x0000028EBDDFF310, 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) : {3835453} normal block at 0x0000028EBC0EDD80, 8 bytes long.
 Data: <  W&#188;&#142;   > 00 00 57 BC 8E 02 00 00 
{3834690} normal block at 0x0000028EBDDFF1B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000028EBC0ED8D0, 8 bytes long.
 Data: <0&#224;&#223;&#189;&#142;   > 30 E0 DF BD 8E 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000028EBC0F1590, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000028EBC0E6190, 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 0x0000028EBC0F57C0, 16 bytes long.
 Data: <&#168;` &#188;&#142;           > A8 60 0F BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028EBC0F5A40, 16 bytes long.
 Data: < ` &#188;&#142;           > 80 60 0F BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028EBC0EF510, 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 0x0000028EBC0F4E60, 16 bytes long.
 Data: <X` &#188;&#142;           > 58 60 0F BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028EBC0F5680, 16 bytes long.
 Data: <0` &#188;&#142;           > 30 60 0F BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028EBC0F4F50, 16 bytes long.
 Data: < ` &#188;&#142;           > 08 60 0F BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028EBC0F5C20, 16 bytes long.
 Data: <&#224;_ &#188;&#142;           > E0 5F 0F BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028EBC0F6260, 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 0x0000028EBC0F5130, 16 bytes long.
 Data: <   &#188;&#142;           > 08 8F 0E BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028EBC0EEFD0, 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 0x0000028EBC0F5040, 16 bytes long.
 Data: <&#224;&#142; &#188;&#142;           > E0 8E 0E BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028EBC0F5860, 16 bytes long.
 Data: <&#184;&#142; &#188;&#142;           > B8 8E 0E BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028EBC0F4E10, 16 bytes long.
 Data: < &#142; &#188;&#142;           > 90 8E 0E BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028EBC0F4DC0, 16 bytes long.
 Data: <h&#142; &#188;&#142;           > 68 8E 0E BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028EBC0F5630, 16 bytes long.
 Data: <@&#142; &#188;&#142;           > 40 8E 0E BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028EBC0F5450, 16 bytes long.
 Data: < &#142; &#188;&#142;           > 18 8E 0E BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028EBC0EF5D0, 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 0x0000028EBC0F52C0, 16 bytes long.
 Data: <&#240;  &#188;&#142;           > F0 8D 0E BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028EBC0E8DF0, 320 bytes long.
 Data: <&#192;R &#188;&#142;   &#208;&#245; &#188;&#142;   > C0 52 0F BC 8E 02 00 00 D0 F5 0E BC 8E 02 00 00 
{275} normal block at 0x0000028EBC0F5D10, 16 bytes long.
 Data: <&#192;_ &#188;&#142;           > C0 5F 0F BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028EBC0F55E0, 16 bytes long.
 Data: < _ &#188;&#142;           > 98 5F 0F BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028EBC0EFA50, 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 0x0000028EBC0F4FF0, 16 bytes long.
 Data: <p_ &#188;&#142;           > 70 5F 0F BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028EBC0EF990, 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 0x0000028EBC0F5810, 16 bytes long.
 Data: <&#184;^ &#188;&#142;           > B8 5E 0F BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028EBC0F5C70, 16 bytes long.
 Data: < ^ &#188;&#142;           > 90 5E 0F BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028EBC0F4FA0, 16 bytes long.
 Data: <h^ &#188;&#142;           > 68 5E 0F BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028EBC0F5CC0, 16 bytes long.
 Data: <@^ &#188;&#142;           > 40 5E 0F BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028EBC0F5AE0, 16 bytes long.
 Data: < ^ &#188;&#142;           > 18 5E 0F BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028EBC0F5B80, 16 bytes long.
 Data: <&#240;] &#188;&#142;           > F0 5D 0F BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028EBC0F50E0, 16 bytes long.
 Data: < &#228; &#188;&#142;           > 90 E4 0D BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028EBC0DE490, 40 bytes long.
 Data: <&#224;P &#188;&#142;   &#240;&#172;&#222;&#189;&#142;   > E0 50 0F BC 8E 02 00 00 F0 AC DE BD 8E 02 00 00 
{261} normal block at 0x0000028EBC0F5A90, 16 bytes long.
 Data: <&#208;] &#188;&#142;           > D0 5D 0F BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028EBC0F5770, 16 bytes long.
 Data: <&#168;] &#188;&#142;           > A8 5D 0F BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028EBC0EFE10, 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 0x0000028EBC0F5B30, 16 bytes long.
 Data: < ] &#188;&#142;           > 80 5D 0F BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028EBC0F5D80, 992 bytes long.
 Data: <0[ &#188;&#142;    &#254; &#188;&#142;   > 30 5B 0F BC 8E 02 00 00 10 FE 0E BC 8E 02 00 00 
{93} normal block at 0x0000028EBC0EF270, 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 0x0000028EBC0ED970, 16 bytes long.
 Data: <&#160;&#221; &#188;&#142;           > A0 DD 0D BC 8E 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000028EBC0DDDA0, 40 bytes long.
 Data: <p&#217; &#188;&#142;   p&#242; &#188;&#142;   > 70 D9 0E BC 8E 02 00 00 70 F2 0E BC 8E 02 00 00 
{70} normal block at 0x0000028EBC0ED7E0, 16 bytes long.
 Data: < &#234;&#161;?&#247;           > 80 EA A1 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028EBC0ED650, 16 bytes long.
 Data: <@&#233;&#161;?&#247;           > 40 E9 A1 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028EBC0EDCE0, 16 bytes long.
 Data: <&#248;W&#158;?&#247;           > F8 57 9E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028EBC0ED5B0, 16 bytes long.
 Data: <&#216;W&#158;?&#247;           > D8 57 9E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028EBC0ED920, 16 bytes long.
 Data: <P &#158;?&#247;           > 50 04 9E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028EBC0EDF60, 16 bytes long.
 Data: <0 &#158;?&#247;           > 30 04 9E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028EBC0EDBF0, 16 bytes long.
 Data: <&#224; &#158;?&#247;           > E0 02 9E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028EBC0EDB50, 16 bytes long.
 Data: <  &#158;?&#247;           > 10 04 9E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028EBC0ED290, 16 bytes long.
 Data: <p &#158;?&#247;           > 70 04 9E 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028EBC0EDBA0, 16 bytes long.
 Data: < &#192;&#156;?&#247;           > 18 C0 9C 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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