Task 38681133

Name test_114-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND8775_0
Workunit 31622815
Created 27 Oct 2026, 2:48:01 UTC
Sent 27 Oct 2026, 2:48:04 UTC
Report deadline 1 Nov 2026, 2:48:04 UTC
Received 27 Oct 2026, 3:10:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629717
Run time 21 min 54 sec
CPU time 18 min 44 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 28,388.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 757.93 MB
Peak swap size 13.05 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:49:20 (71164): wrapper (7.9.26016): starting
21:49:20 (71164): 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
21:49:21 (71164): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:49:22 (71164): 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\31\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\31\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
22:10:08 (71164): C:/Windows/system32/cmd.exe exited; CPU time 1124.000000
22:10:08 (71164): 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: 35154971 bytes.
Dumping objects ->
{3835311} normal block at 0x000001D90D97AFD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000001D90D97AA90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000001D90D97AF60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x000001D90D97AEF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000001D90D97A630, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x000001D90D91DB80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001D90D97ECA0, 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) : {3835222} normal block at 0x000001D90BBEF450, 8 bytes long.
 Data: <    &#217;   > 00 00 08 0C D9 01 00 00 
{3834575} normal block at 0x000001D90D97EE00, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001D90BBEF0E0, 8 bytes long.
 Data: <&#160;I&#156; &#217;   > A0 49 9C 0D D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D90BBE6B20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D90BBE7250, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001D90BBF6550, 16 bytes long.
 Data: <&#168;Z&#191; &#217;           > A8 5A BF 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D90BBF6370, 16 bytes long.
 Data: < Z&#191; &#217;           > 80 5A BF 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D90BBEFF50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001D90BBF6320, 16 bytes long.
 Data: <XZ&#191; &#217;           > 58 5A BF 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D90BBF6000, 16 bytes long.
 Data: <0Z&#191; &#217;           > 30 5A BF 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D90BBF62D0, 16 bytes long.
 Data: < Z&#191; &#217;           > 08 5A BF 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D90BBF5F10, 16 bytes long.
 Data: <&#224;Y&#191; &#217;           > E0 59 BF 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D90BBF3E20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001D90BBF5FB0, 16 bytes long.
 Data: <&#232;&#251;&#189; &#217;           > E8 FB BD 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D90BBEFEF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001D90BBF5CE0, 16 bytes long.
 Data: <&#192;&#251;&#189; &#217;           > C0 FB BD 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D90BBF5C90, 16 bytes long.
 Data: < &#251;&#189; &#217;           > 98 FB BD 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D90BBF5D30, 16 bytes long.
 Data: <p&#251;&#189; &#217;           > 70 FB BD 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D90BBF6280, 16 bytes long.
 Data: <H&#251;&#189; &#217;           > 48 FB BD 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D90BBF6640, 16 bytes long.
 Data: < &#251;&#189; &#217;           > 20 FB BD 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D90BBF60A0, 16 bytes long.
 Data: <&#248;&#250;&#189; &#217;           > F8 FA BD 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D90BBF0310, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001D90BBF6820, 16 bytes long.
 Data: <&#208;&#250;&#189; &#217;           > D0 FA BD 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D90BBDFAD0, 320 bytes long.
 Data: < h&#191; &#217;     &#191; &#217;   > 20 68 BF 0B D9 01 00 00 10 03 BF 0B D9 01 00 00 
{276} normal block at 0x000001D90BBF61E0, 16 bytes long.
 Data: <&#192;Y&#191; &#217;           > C0 59 BF 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D90BBF6A50, 16 bytes long.
 Data: < Y&#191; &#217;           > 98 59 BF 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D90BBF02B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001D90BBF67D0, 16 bytes long.
 Data: <pY&#191; &#217;           > 70 59 BF 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D90BBF0250, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001D90BBF6A00, 16 bytes long.
 Data: <&#184;X&#191; &#217;           > B8 58 BF 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D90BBF6050, 16 bytes long.
 Data: < X&#191; &#217;           > 90 58 BF 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D90BBF5E70, 16 bytes long.
 Data: <hX&#191; &#217;           > 68 58 BF 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D90BBF66E0, 16 bytes long.
 Data: <@X&#191; &#217;           > 40 58 BF 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D90BBF6500, 16 bytes long.
 Data: < X&#191; &#217;           > 18 58 BF 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D90BBEE690, 16 bytes long.
 Data: <&#240;W&#191; &#217;           > F0 57 BF 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D90BBEE640, 16 bytes long.
 Data: <&#176;=&#191; &#217;           > B0 3D BF 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D90BBF3DB0, 40 bytes long.
 Data: <@&#230;&#190; &#217;    &#219;&#145; &#217;   > 40 E6 BE 0B D9 01 00 00 80 DB 91 0D D9 01 00 00 
{262} normal block at 0x000001D90BBEE5F0, 16 bytes long.
 Data: <&#208;W&#191; &#217;           > D0 57 BF 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D90BBEEE10, 16 bytes long.
 Data: <&#168;W&#191; &#217;           > A8 57 BF 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D90BBF0910, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001D90BBEEDC0, 16 bytes long.
 Data: < W&#191; &#217;           > 80 57 BF 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D90BBF5780, 992 bytes long.
 Data: <&#192;&#237;&#190; &#217;    	&#191; &#217;   > C0 ED BE 0B D9 01 00 00 10 09 BF 0B D9 01 00 00 
{94} normal block at 0x000001D90BBF0430, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001D90BBEED70, 16 bytes long.
 Data: <P@&#191; &#217;           > 50 40 BF 0B D9 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001D90BBF4050, 40 bytes long.
 Data: <p&#237;&#190; &#217;   0 &#191; &#217;   > 70 ED BE 0B D9 01 00 00 30 04 BF 0B D9 01 00 00 
{71} normal block at 0x000001D90BBEF360, 16 bytes long.
 Data: < &#234;S&#137;&#246;           > 80 EA 53 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D90BBEEF50, 16 bytes long.
 Data: <@&#233;S&#137;&#246;           > 40 E9 53 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D90BBEE7D0, 16 bytes long.
 Data: <&#248;WP&#137;&#246;           > F8 57 50 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D90BBEE780, 16 bytes long.
 Data: <&#216;WP&#137;&#246;           > D8 57 50 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D90BBEF310, 16 bytes long.
 Data: <P P&#137;&#246;           > 50 04 50 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D90BBEF1D0, 16 bytes long.
 Data: <0 P&#137;&#246;           > 30 04 50 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D90BBEE550, 16 bytes long.
 Data: <&#224; P&#137;&#246;           > E0 02 50 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D90BBEEA00, 16 bytes long.
 Data: <  P&#137;&#246;           > 10 04 50 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D90BBEE8C0, 16 bytes long.
 Data: <p P&#137;&#246;           > 70 04 50 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D90BBEEF00, 16 bytes long.
 Data: < &#192;N&#137;&#246;           > 18 C0 4E 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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