Task 38674641

Name test_938-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND4377_1
Workunit 31616649
Created 26 Oct 2026, 5:54:38 UTC
Sent 26 Oct 2026, 5:54:43 UTC
Report deadline 31 Oct 2026, 5:54:43 UTC
Received 26 Oct 2026, 7:07:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651831
Run time 31 min 6 sec
CPU time 28 min 29 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 19,472.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 753.41 MB
Peak swap size 12.93 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:36:28 (23512): wrapper (7.9.26016): starting
02:36:28 (23512): 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
02:36:30 (23512): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:36:30 (23512): 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\30\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\30\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
03:06:23 (23512): C:/Windows/system32/cmd.exe exited; CPU time 1709.296875
03:06:23 (23512): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 31254391 bytes.
Dumping objects ->
{3835536} normal block at 0x000002A6A218CA50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x000002A6A0374E00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835514} normal block at 0x000002A6A0374D90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835503} normal block at 0x000002A6A0374D20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x000002A6A0374C40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835461} normal block at 0x000002A6A21DAD40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835450} normal block at 0x000002A6A03D9D90, 140 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) : {3835447} normal block at 0x000002A6A036F590, 8 bytes long.
 Data: <   &#160;&#166;   > 00 00 88 A0 A6 02 00 00 
{3834695} normal block at 0x000002A6A03DAA90, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002A6A036F4F0, 8 bytes long.
 Data: <`S&&#162;&#166;   > 60 53 26 A2 A6 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002A6A0370F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A6A03661B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002A6A0375A00, 16 bytes long.
 Data: <Hg7&#160;&#166;           > 48 67 37 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A6A0375E60, 16 bytes long.
 Data: < g7&#160;&#166;           > 20 67 37 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A6A0370280, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002A6A0375910, 16 bytes long.
 Data: <&#248;f7&#160;&#166;           > F8 66 37 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A6A03757D0, 16 bytes long.
 Data: <&#208;f7&#160;&#166;           > D0 66 37 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A6A03755F0, 16 bytes long.
 Data: <&#168;f7&#160;&#166;           > A8 66 37 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A6A0376270, 16 bytes long.
 Data: < f7&#160;&#166;           > 80 66 37 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A6A0374BD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002A6A03761D0, 16 bytes long.
 Data: <&#168;&#231;6&#160;&#166;           > A8 E7 36 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A6A036FFE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002A6A0375460, 16 bytes long.
 Data: < &#231;6&#160;&#166;           > 80 E7 36 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A6A0375CD0, 16 bytes long.
 Data: <X&#231;6&#160;&#166;           > 58 E7 36 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A6A03755A0, 16 bytes long.
 Data: <0&#231;6&#160;&#166;           > 30 E7 36 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A6A03759B0, 16 bytes long.
 Data: < &#231;6&#160;&#166;           > 08 E7 36 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A6A0375FF0, 16 bytes long.
 Data: <&#224;&#230;6&#160;&#166;           > E0 E6 36 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A6A0375AA0, 16 bytes long.
 Data: <&#184;&#230;6&#160;&#166;           > B8 E6 36 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A6A036FF80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002A6A0376220, 16 bytes long.
 Data: < &#230;6&#160;&#166;           > 90 E6 36 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A6A036E690, 320 bytes long.
 Data: < b7&#160;&#166;    &#255;6&#160;&#166;   > 20 62 37 A0 A6 02 00 00 80 FF 36 A0 A6 02 00 00 
{277} normal block at 0x000002A6A0375F50, 16 bytes long.
 Data: <`f7&#160;&#166;           > 60 66 37 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A6A0376180, 16 bytes long.
 Data: <8f7&#160;&#166;           > 38 66 37 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A6A036FE00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002A6A0375E10, 16 bytes long.
 Data: < f7&#160;&#166;           > 10 66 37 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A6A036FCE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002A6A0375870, 16 bytes long.
 Data: <Xe7&#160;&#166;           > 58 65 37 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A6A0375DC0, 16 bytes long.
 Data: <0e7&#160;&#166;           > 30 65 37 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A6A0375D20, 16 bytes long.
 Data: < e7&#160;&#166;           > 08 65 37 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A6A03758C0, 16 bytes long.
 Data: <&#224;d7&#160;&#166;           > E0 64 37 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A6A0375780, 16 bytes long.
 Data: <&#184;d7&#160;&#166;           > B8 64 37 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A6A0375500, 16 bytes long.
 Data: < d7&#160;&#166;           > 90 64 37 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A6A0375C80, 16 bytes long.
 Data: <pN7&#160;&#166;           > 70 4E 37 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A6A0374E70, 40 bytes long.
 Data: < \7&#160;&#166;   @&#173; &#162;&#166;   > 80 5C 37 A0 A6 02 00 00 40 AD 1D A2 A6 02 00 00 
{263} normal block at 0x000002A6A0375960, 16 bytes long.
 Data: <pd7&#160;&#166;           > 70 64 37 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A6A03763B0, 16 bytes long.
 Data: <Hd7&#160;&#166;           > 48 64 37 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A6A0370400, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002A6A0375C30, 16 bytes long.
 Data: < d7&#160;&#166;           > 20 64 37 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A6A0376420, 992 bytes long.
 Data: <0\7&#160;&#166;     7&#160;&#166;   > 30 5C 37 A0 A6 02 00 00 00 04 37 A0 A6 02 00 00 
{95} normal block at 0x000002A6A036FDA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002A6A036F2C0, 16 bytes long.
 Data: <@&#212;5&#160;&#166;           > 40 D4 35 A0 A6 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002A6A035D440, 40 bytes long.
 Data: <&#192;&#242;6&#160;&#166;   &#160;&#253;6&#160;&#166;   > C0 F2 36 A0 A6 02 00 00 A0 FD 36 A0 A6 02 00 00 
{72} normal block at 0x000002A6A036F540, 16 bytes long.
 Data: < &#234; &#173;&#247;           > 80 EA 0C AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A6A036F450, 16 bytes long.
 Data: <@&#233; &#173;&#247;           > 40 E9 0C AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A6A036F7C0, 16 bytes long.
 Data: <&#248;W	&#173;&#247;           > F8 57 09 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A6A036F220, 16 bytes long.
 Data: <&#216;W	&#173;&#247;           > D8 57 09 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A6A036ED70, 16 bytes long.
 Data: <P 	&#173;&#247;           > 50 04 09 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A6A036EDC0, 16 bytes long.
 Data: <0 	&#173;&#247;           > 30 04 09 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A6A036EC80, 16 bytes long.
 Data: <&#224; 	&#173;&#247;           > E0 02 09 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A6A036EC30, 16 bytes long.
 Data: <  	&#173;&#247;           > 10 04 09 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A6A036F6D0, 16 bytes long.
 Data: <p 	&#173;&#247;           > 70 04 09 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A6A036F4A0, 16 bytes long.
 Data: < &#192; &#173;&#247;           > 18 C0 07 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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