Task 38675515

Name test_546-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND0521_0
Workunit 31617482
Created 26 Oct 2026, 8:31:08 UTC
Sent 26 Oct 2026, 8:31:11 UTC
Report deadline 31 Oct 2026, 8:31:11 UTC
Received 26 Oct 2026, 9:52:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654946
Run time 1 hours 2 min 14 sec
CPU time 58 min 57 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,147.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.25 MB
Peak swap size 5.35 GB
Peak disk usage 3.91 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:35:26 (8640): wrapper (7.9.26016): starting
09:35:26 (8640): 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
09:35:27 (8640): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:35:27 (8640): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000002340A065C10>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000002340A079C10>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000002340A07A150>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=1, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000002340A07A9D0>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=0, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000002340A07B3D0>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
  WARNING: The script pyaml.exe is installed in 'C:\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:\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
10:36:38 (8640): C:/Windows/system32/cmd.exe exited; CPU time 3537.484375
10:36:38 (8640): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 49491011 bytes.
Dumping objects ->
{3835464} normal block at 0x00000258A92047F0, 48 bytes long.
 Data: <PATH=C:\boinc\sl> 50 41 54 48 3D 43 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835453} normal block at 0x00000258AAFF5D70, 32 bytes long.
 Data: <HOME=C:\boinc\sl> 48 4F 4D 45 3D 43 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835442} normal block at 0x00000258AAFF66D0, 32 bytes long.
 Data: <TMP=C:\boinc\slo> 54 4D 50 3D 43 3A 5C 62 6F 69 6E 63 5C 73 6C 6F 
{3835431} normal block at 0x00000258AAFF5DD0, 32 bytes long.
 Data: <TEMP=C:\boinc\sl> 54 45 4D 50 3D 43 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835420} normal block at 0x00000258AAFF5290, 32 bytes long.
 Data: <TMPDIR=C:\boinc\> 54 4D 50 44 49 52 3D 43 3A 5C 62 6F 69 6E 63 5C 
{3835389} normal block at 0x00000258A92045C0, 48 bytes long.
 Data: <PATH=C:\boinc\sl> 50 41 54 48 3D 43 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835378} normal block at 0x00000258AAFBE430, 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) : {3835375} normal block at 0x00000258A9201320, 8 bytes long.
 Data: <  r&#169;X   > 00 00 72 A9 58 02 00 00 
{3834659} normal block at 0x00000258AAFBE380, 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 0x00000258A92015F0, 8 bytes long.
 Data: <&#208;' &#171;X   > D0 27 00 AB 58 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000258A91F5C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000258A91F7110, 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 0x00000258A9205C80, 16 bytes long.
 Data: <&#168;T &#169;X           > A8 54 20 A9 58 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000258A9205CD0, 16 bytes long.
 Data: < T &#169;X           > 80 54 20 A9 58 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000258A91FF870, 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 0x00000258A9205BE0, 16 bytes long.
 Data: <XT &#169;X           > 58 54 20 A9 58 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000258A9205EB0, 16 bytes long.
 Data: <0T &#169;X           > 30 54 20 A9 58 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000258A9205F00, 16 bytes long.
 Data: < T &#169;X           > 08 54 20 A9 58 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000258A9205B40, 16 bytes long.
 Data: <&#224;S &#169;X           > E0 53 20 A9 58 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000258A9204940, 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 0x00000258A9206400, 16 bytes long.
 Data: <&#216;&#181; &#169;X           > D8 B5 1E A9 58 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000258A9200050, 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 0x00000258A9206270, 16 bytes long.
 Data: <&#176;&#181; &#169;X           > B0 B5 1E A9 58 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000258A92061D0, 16 bytes long.
 Data: < &#181; &#169;X           > 88 B5 1E A9 58 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000258A9205A00, 16 bytes long.
 Data: <`&#181; &#169;X           > 60 B5 1E A9 58 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000258A9205FA0, 16 bytes long.
 Data: <8&#181; &#169;X           > 38 B5 1E A9 58 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000258A92059B0, 16 bytes long.
 Data: < &#181; &#169;X           > 10 B5 1E A9 58 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000258A9205640, 16 bytes long.
 Data: <&#232;&#180; &#169;X           > E8 B4 1E A9 58 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000258A91FFDB0, 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 0x00000258A92055F0, 16 bytes long.
 Data: <&#192;&#180; &#169;X           > C0 B4 1E A9 58 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000258A91EB4C0, 320 bytes long.
 Data: <&#240;U &#169;X   &#176;&#253; &#169;X   > F0 55 20 A9 58 02 00 00 B0 FD 1F A9 58 02 00 00 
{276} normal block at 0x00000258A9205D70, 16 bytes long.
 Data: <&#192;S &#169;X           > C0 53 20 A9 58 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000258A9205F50, 16 bytes long.
 Data: < S &#169;X           > 98 53 20 A9 58 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000258A91FF8D0, 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 0x00000258A92056E0, 16 bytes long.
 Data: <pS &#169;X           > 70 53 20 A9 58 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000258A91FF690, 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 0x00000258A92063B0, 16 bytes long.
 Data: <&#184;R &#169;X           > B8 52 20 A9 58 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000258A9206090, 16 bytes long.
 Data: < R &#169;X           > 90 52 20 A9 58 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000258A9205C30, 16 bytes long.
 Data: <hR &#169;X           > 68 52 20 A9 58 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000258A9205AF0, 16 bytes long.
 Data: <@R &#169;X           > 40 52 20 A9 58 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000258A9206540, 16 bytes long.
 Data: < R &#169;X           > 18 52 20 A9 58 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000258A92015A0, 16 bytes long.
 Data: <&#240;Q &#169;X           > F0 51 20 A9 58 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000258A9201550, 16 bytes long.
 Data: <&#160;F &#169;X           > A0 46 20 A9 58 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000258A92046A0, 40 bytes long.
 Data: <P  &#169;X   &#192;E &#169;X   > 50 15 20 A9 58 02 00 00 C0 45 20 A9 58 02 00 00 
{262} normal block at 0x00000258A92013C0, 16 bytes long.
 Data: <&#208;Q &#169;X           > D0 51 20 A9 58 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000258A9201370, 16 bytes long.
 Data: <&#168;Q &#169;X           > A8 51 20 A9 58 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000258A92000B0, 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 0x00000258A9201140, 16 bytes long.
 Data: < Q &#169;X           > 80 51 20 A9 58 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000258A9205180, 992 bytes long.
 Data: <@  &#169;X   &#176;  &#169;X   > 40 11 20 A9 58 02 00 00 B0 00 20 A9 58 02 00 00 
{94} normal block at 0x00000258A91FFBD0, 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 0x00000258A9200BA0, 16 bytes long.
 Data: < &#239; &#169;X           > 80 EF 1E A9 58 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000258A91EEF80, 40 bytes long.
 Data: <&#160;  &#169;X   &#208;&#251; &#169;X   > A0 0B 20 A9 58 02 00 00 D0 FB 1F A9 58 02 00 00 
{71} normal block at 0x00000258A9200EC0, 16 bytes long.
 Data: < &#234;w3&#246;           > 80 EA 77 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000258A9200B50, 16 bytes long.
 Data: <@&#233;w3&#246;           > 40 E9 77 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000258A92008D0, 16 bytes long.
 Data: <&#248;Wt3&#246;           > F8 57 74 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000258A9200830, 16 bytes long.
 Data: <&#216;Wt3&#246;           > D8 57 74 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000258A9201230, 16 bytes long.
 Data: <P t3&#246;           > 50 04 74 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000258A9200E20, 16 bytes long.
 Data: <0 t3&#246;           > 30 04 74 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000258A9200D80, 16 bytes long.
 Data: <&#224; t3&#246;           > E0 02 74 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000258A9200AB0, 16 bytes long.
 Data: <  t3&#246;           > 10 04 74 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000258A9201410, 16 bytes long.
 Data: <p t3&#246;           > 70 04 74 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000258A9201000, 16 bytes long.
 Data: < &#192;r3&#246;           > 18 C0 72 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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