Task 38676934

Name test_948-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND7981_0
Workunit 31618825
Created 26 Oct 2026, 12:46:27 UTC
Sent 26 Oct 2026, 12:46:35 UTC
Report deadline 31 Oct 2026, 12:46:35 UTC
Received 26 Oct 2026, 13:39:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653402
Run time 37 min 1 sec
CPU time 32 min 5 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,200.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.39 MB
Peak swap size 8.39 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:02:50 (15948): wrapper (7.9.26016): starting
09:02:50 (15948): 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
09:02:53 (15948): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:02:53 (15948): 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 'D:\BOINC\DATA\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 'D:\BOINC\DATA\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
09:38:19 (15948): C:/Windows/system32/cmd.exe exited; CPU time 1925.515625
09:38:19 (15948): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 40141373 bytes.
Dumping objects ->
{3835192} normal block at 0x000001BC3EBB4EF0, 48 bytes long.
 Data: <PATH=D:\BOINC\DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835181} normal block at 0x000001BC40997530, 32 bytes long.
 Data: <HOME=D:\BOINC\DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835170} normal block at 0x000001BC40997290, 32 bytes long.
 Data: <TMP=D:\BOINC\DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41 54 
{3835159} normal block at 0x000001BC409975F0, 32 bytes long.
 Data: <TEMP=D:\BOINC\DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835148} normal block at 0x000001BC40997110, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835117} normal block at 0x000001BC3EBB4E80, 48 bytes long.
 Data: <PATH=D:\BOINC\DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41 
..\api\boinc_api.cpp(309) : {3835104} normal block at 0x000001BC3EBB0EF0, 8 bytes long.
 Data: <  &#179;>&#188;   > 00 00 B3 3E BC 01 00 00 
{3833957} normal block at 0x000001BC3EBB1620, 8 bytes long.
 Data: <&#208;&#234;&#200;>&#188;   > D0 EA C8 3E BC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001BC3EBA6970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BC3EBA7640, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001BC3EBB67E0, 16 bytes long.
 Data: <xY&#187;>&#188;           > 78 59 BB 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BC3EBB6330, 16 bytes long.
 Data: <PY&#187;>&#188;           > 50 59 BB 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BC3EBB0170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001BC3EBB5DE0, 16 bytes long.
 Data: <(Y&#187;>&#188;           > 28 59 BB 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BC3EBB6830, 16 bytes long.
 Data: < Y&#187;>&#188;           > 00 59 BB 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BC3EBB5B10, 16 bytes long.
 Data: <&#216;X&#187;>&#188;           > D8 58 BB 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BC3EBB6100, 16 bytes long.
 Data: <&#176;X&#187;>&#188;           > B0 58 BB 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BC3EBB4F60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001BC3EBB61F0, 16 bytes long.
 Data: <(&#253;&#185;>&#188;           > 28 FD B9 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BC3EBAFAB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001BC3EBB60B0, 16 bytes long.
 Data: < &#253;&#185;>&#188;           > 00 FD B9 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BC3EBB6290, 16 bytes long.
 Data: <&#216;&#252;&#185;>&#188;           > D8 FC B9 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BC3EBB62E0, 16 bytes long.
 Data: <&#176;&#252;&#185;>&#188;           > B0 FC B9 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BC3EBB6970, 16 bytes long.
 Data: < &#252;&#185;>&#188;           > 88 FC B9 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BC3EBB5D90, 16 bytes long.
 Data: <`&#252;&#185;>&#188;           > 60 FC B9 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BC3EBB5C00, 16 bytes long.
 Data: <8&#252;&#185;>&#188;           > 38 FC B9 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BC3EBB06B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001BC3EBB6060, 16 bytes long.
 Data: < &#252;&#185;>&#188;           > 10 FC B9 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BC3EB9FC10, 320 bytes long.
 Data: <``&#187;>&#188;   &#176; &#187;>&#188;   > 60 60 BB 3E BC 01 00 00 B0 06 BB 3E BC 01 00 00 
{274} normal block at 0x000001BC3EBB6010, 16 bytes long.
 Data: < X&#187;>&#188;           > 90 58 BB 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BC3EBB6600, 16 bytes long.
 Data: <hX&#187;>&#188;           > 68 58 BB 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BC3EBB05F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001BC3EBB65B0, 16 bytes long.
 Data: <@X&#187;>&#188;           > 40 58 BB 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BC3EBB0710, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001BC3EBB61A0, 16 bytes long.
 Data: < W&#187;>&#188;           > 88 57 BB 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BC3EBB6150, 16 bytes long.
 Data: <`W&#187;>&#188;           > 60 57 BB 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BC3EBB6920, 16 bytes long.
 Data: <8W&#187;>&#188;           > 38 57 BB 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BC3EBB5B60, 16 bytes long.
 Data: < W&#187;>&#188;           > 10 57 BB 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BC3EBB12B0, 16 bytes long.
 Data: <&#232;V&#187;>&#188;           > E8 56 BB 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BC3EBB0AE0, 16 bytes long.
 Data: <&#192;V&#187;>&#188;           > C0 56 BB 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BC3EBB0A40, 16 bytes long.
 Data: < J&#187;>&#188;           > 90 4A BB 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BC3EBB4A90, 40 bytes long.
 Data: <@ &#187;>&#188;    N&#187;>&#188;   > 40 0A BB 3E BC 01 00 00 80 4E BB 3E BC 01 00 00 
{260} normal block at 0x000001BC3EBB16C0, 16 bytes long.
 Data: <&#160;V&#187;>&#188;           > A0 56 BB 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BC3EBB1210, 16 bytes long.
 Data: <xV&#187;>&#188;           > 78 56 BB 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BC3EBAF9F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001BC3EBB11C0, 16 bytes long.
 Data: <PV&#187;>&#188;           > 50 56 BB 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BC3EBB5650, 992 bytes long.
 Data: <&#192; &#187;>&#188;   &#240;&#249;&#186;>&#188;   > C0 11 BB 3E BC 01 00 00 F0 F9 BA 3E BC 01 00 00 
{92} normal block at 0x000001BC3EBAFDB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001BC3EBB0CC0, 16 bytes long.
 Data: <0M&#187;>&#188;           > 30 4D BB 3E BC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001BC3EBB4D30, 40 bytes long.
 Data: <&#192; &#187;>&#188;   &#176;&#253;&#186;>&#188;   > C0 0C BB 3E BC 01 00 00 B0 FD BA 3E BC 01 00 00 
{69} normal block at 0x000001BC3EBB1350, 16 bytes long.
 Data: < &#234;&#243;&#234;&#247;           > 80 EA F3 EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BC3EBB14E0, 16 bytes long.
 Data: <@&#233;&#243;&#234;&#247;           > 40 E9 F3 EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BC3EBB09F0, 16 bytes long.
 Data: <&#248;W&#240;&#234;&#247;           > F8 57 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BC3EBB18F0, 16 bytes long.
 Data: <&#216;W&#240;&#234;&#247;           > D8 57 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BC3EBB1850, 16 bytes long.
 Data: <P &#240;&#234;&#247;           > 50 04 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BC3EBB1300, 16 bytes long.
 Data: <0 &#240;&#234;&#247;           > 30 04 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BC3EBB0D60, 16 bytes long.
 Data: <&#224; &#240;&#234;&#247;           > E0 02 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BC3EBB15D0, 16 bytes long.
 Data: <  &#240;&#234;&#247;           > 10 04 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BC3EBB0C20, 16 bytes long.
 Data: <p &#240;&#234;&#247;           > 70 04 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BC3EBB0E00, 16 bytes long.
 Data: < &#192;&#238;&#234;&#247;           > 18 C0 EE EA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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