Task 38686250

Name test_669-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND6278_0
Workunit 31627688
Created 28 Oct 2026, 1:33:53 UTC
Sent 28 Oct 2026, 1:33:59 UTC
Report deadline 2 Nov 2026, 1:33:59 UTC
Received 28 Oct 2026, 2:54:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647966
Run time 1 hours 17 min 37 sec
CPU time 1 hours 14 min 58 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,771.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 748.36 MB
Peak swap size 13.42 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:32:49 (16356): wrapper (7.9.26016): starting
08:32:49 (16356): 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
08:32:51 (16356): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:32:51 (16356): 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\3\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\3\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
09:49:10 (16356): C:/Windows/system32/cmd.exe exited; CPU time 4498.734375
09:49:10 (16356): 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: 67920365 bytes.
Dumping objects ->
{3835234} normal block at 0x00000200D6F07B60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x00000200D6F07A80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x00000200D6F07930, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835201} normal block at 0x00000200D6F07AF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x00000200D6F078C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835159} normal block at 0x00000200D8CD1610, 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) : {3835146} normal block at 0x00000200D6EFB740, 8 bytes long.
 Data: <  &#236;&#214;    > 00 00 EC D6 00 02 00 00 
{3833977} normal block at 0x00000200D6EFB290, 8 bytes long.
 Data: <&#176;\&#213;&#216;    > B0 5C D5 D8 00 02 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x00000200D6F01B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x00000200D6EF6C70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x00000200D6F083E0, 16 bytes long.
 Data: <8 &#240;&#214;            > 38 90 F0 D6 00 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000200D6F085C0, 16 bytes long.
 Data: <  &#240;&#214;            > 10 90 F0 D6 00 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000200D6EFF750, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x00000200D6F08520, 16 bytes long.
 Data: <&#232; &#240;&#214;            > E8 8F F0 D6 00 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000200D6F07E40, 16 bytes long.
 Data: <&#192; &#240;&#214;            > C0 8F F0 D6 00 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000200D6F08AC0, 16 bytes long.
 Data: <  &#240;&#214;            > 98 8F F0 D6 00 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000200D6F08390, 16 bytes long.
 Data: <p &#240;&#214;            > 70 8F F0 D6 00 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000200D6F07C40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x00000200D6F08A20, 16 bytes long.
 Data: <H&#151;&#239;&#214;            > 48 97 EF D6 00 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000200D6EFF0F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x00000200D6F07D50, 16 bytes long.
 Data: < &#151;&#239;&#214;            > 20 97 EF D6 00 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000200D6F089D0, 16 bytes long.
 Data: <&#248;&#150;&#239;&#214;            > F8 96 EF D6 00 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000200D6F08160, 16 bytes long.
 Data: <&#208;&#150;&#239;&#214;            > D0 96 EF D6 00 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000200D6F08980, 16 bytes long.
 Data: <&#168;&#150;&#239;&#214;            > A8 96 EF D6 00 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000200D6F081B0, 16 bytes long.
 Data: < &#150;&#239;&#214;            > 80 96 EF D6 00 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000200D6F08890, 16 bytes long.
 Data: <X&#150;&#239;&#214;            > 58 96 EF D6 00 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000200D6EFF090, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x00000200D6F082A0, 16 bytes long.
 Data: <0&#150;&#239;&#214;            > 30 96 EF D6 00 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000200D6EF9630, 320 bytes long.
 Data: <&#160;&#130;&#240;&#214;     &#240;&#239;&#214;    > A0 82 F0 D6 00 02 00 00 90 F0 EF D6 00 02 00 00 
{284} normal block at 0x00000200D6F084D0, 16 bytes long.
 Data: <P &#240;&#214;            > 50 8F F0 D6 00 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000200D6F08750, 16 bytes long.
 Data: <( &#240;&#214;            > 28 8F F0 D6 00 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000200D6EFEFD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x00000200D6F08930, 16 bytes long.
 Data: <  &#240;&#214;            > 00 8F F0 D6 00 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000200D6EFF510, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x00000200D6F08110, 16 bytes long.
 Data: <H&#142;&#240;&#214;            > 48 8E F0 D6 00 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000200D6F08B60, 16 bytes long.
 Data: < &#142;&#240;&#214;            > 20 8E F0 D6 00 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000200D6F08480, 16 bytes long.
 Data: <&#248; &#240;&#214;            > F8 8D F0 D6 00 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000200D6F07DF0, 16 bytes long.
 Data: <&#208; &#240;&#214;            > D0 8D F0 D6 00 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000200D6F08020, 16 bytes long.
 Data: <&#168; &#240;&#214;            > A8 8D F0 D6 00 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000200D6F08570, 16 bytes long.
 Data: <  &#240;&#214;            > 80 8D F0 D6 00 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000200D6F082F0, 16 bytes long.
 Data: <&#176;u&#240;&#214;            > B0 75 F0 D6 00 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000200D6F075B0, 40 bytes long.
 Data: <&#240;&#130;&#240;&#214;      &#205;&#216;    > F0 82 F0 D6 00 02 00 00 10 16 CD D8 00 02 00 00 
{270} normal block at 0x00000200D6F08840, 16 bytes long.
 Data: <` &#240;&#214;            > 60 8D F0 D6 00 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000200D6F088E0, 16 bytes long.
 Data: <8 &#240;&#214;            > 38 8D F0 D6 00 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000200D6EFF4B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x00000200D6F08A70, 16 bytes long.
 Data: <  &#240;&#214;            > 10 8D F0 D6 00 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000200D6F08D10, 992 bytes long.
 Data: <p&#138;&#240;&#214;    &#176;&#244;&#239;&#214;    > 70 8A F0 D6 00 02 00 00 B0 F4 EF D6 00 02 00 00 
{102} normal block at 0x00000200D6EFEF10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x00000200D6EFAB60, 16 bytes long.
 Data: < &#204;&#238;&#214;            > 00 CC EE D6 00 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x00000200D6EECC00, 40 bytes long.
 Data: <`&#171;&#239;&#214;     &#239;&#239;&#214;    > 60 AB EF D6 00 02 00 00 10 EF EF D6 00 02 00 00 
{79} normal block at 0x00000200D6EFB420, 16 bytes long.
 Data: < &#234;&#211;&#237;&#246;           > 80 EA D3 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000200D6EFA890, 16 bytes long.
 Data: <@&#233;&#211;&#237;&#246;           > 40 E9 D3 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000200D6EFAE80, 16 bytes long.
 Data: <&#248;W&#208;&#237;&#246;           > F8 57 D0 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000200D6EFB010, 16 bytes long.
 Data: <&#216;W&#208;&#237;&#246;           > D8 57 D0 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000200D6EFB560, 16 bytes long.
 Data: <P &#208;&#237;&#246;           > 50 04 D0 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000200D6EFAB10, 16 bytes long.
 Data: <0 &#208;&#237;&#246;           > 30 04 D0 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000200D6EFABB0, 16 bytes long.
 Data: <&#224; &#208;&#237;&#246;           > E0 02 D0 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000200D6EFB060, 16 bytes long.
 Data: <  &#208;&#237;&#246;           > 10 04 D0 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000200D6EFAF70, 16 bytes long.
 Data: <p &#208;&#237;&#246;           > 70 04 D0 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000200D6EFAED0, 16 bytes long.
 Data: < &#192;&#206;&#237;&#246;           > 18 C0 CE ED F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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