Task 38697641

Name test_911-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND3699_0
Workunit 31638201
Created 1 Nov 2026, 18:49:04 UTC
Sent 1 Nov 2026, 18:49:10 UTC
Report deadline 6 Nov 2026, 18:49:10 UTC
Received 1 Nov 2026, 19:12:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653334
Run time 20 min 57 sec
CPU time 19 min 44 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,325.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.49 MB
Peak swap size 5.41 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:50:20 (6692): wrapper (7.9.26016): starting
07:50:20 (6692): 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
07:50:21 (6692): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:50:21 (6692): 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 0x000001956CFA8F90>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /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 0x000001956D06C8D0>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /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 0x000001956D06D110>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /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 0x000001956D06D950>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /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 0x000001956D06E2D0>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /simple/pyaml/
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\6\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\6\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
08:10:53 (6692): C:/Windows/system32/cmd.exe exited; CPU time 1184.078125
08:10:53 (6692): 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: 27758635 bytes.
Dumping objects ->
{3835618} normal block at 0x000001753A2EFFF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x000001753A2EFEA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835596} normal block at 0x000001753A2EFF80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835585} normal block at 0x0000017538704A10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835574} normal block at 0x0000017538704930, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835543} normal block at 0x000001753A3686C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000001753A37E830, 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) : {3835529} normal block at 0x00000175386FECE0, 8 bytes long.
 Data: <  &#197;8u   > 00 00 C5 38 75 01 00 00 
{3834723} normal block at 0x000001753A37E150, 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 0x00000175386FE970, 8 bytes long.
 Data: < G<:u   > 20 47 3C 3A 75 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000017538701250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000175386F6620, 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 0x0000017538706140, 16 bytes long.
 Data: <hfp8u           > 68 66 70 38 75 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017538705B50, 16 bytes long.
 Data: <@fp8u           > 40 66 70 38 75 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000175387004A0, 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 0x0000017538705B00, 16 bytes long.
 Data: < fp8u           > 18 66 70 38 75 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017538705C40, 16 bytes long.
 Data: <&#240;ep8u           > F0 65 70 38 75 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017538705380, 16 bytes long.
 Data: <&#200;ep8u           > C8 65 70 38 75 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017538705970, 16 bytes long.
 Data: <&#160;ep8u           > A0 65 70 38 75 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017538704D20, 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 0x0000017538705E70, 16 bytes long.
 Data: <&#232;&#233;n8u           > E8 E9 6E 38 75 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017538700020, 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 0x00000175387062D0, 16 bytes long.
 Data: <&#192;&#233;n8u           > C0 E9 6E 38 75 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017538705AB0, 16 bytes long.
 Data: < &#233;n8u           > 98 E9 6E 38 75 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017538706280, 16 bytes long.
 Data: <p&#233;n8u           > 70 E9 6E 38 75 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000175387056A0, 16 bytes long.
 Data: <H&#233;n8u           > 48 E9 6E 38 75 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017538705920, 16 bytes long.
 Data: < &#233;n8u           > 20 E9 6E 38 75 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017538705E20, 16 bytes long.
 Data: <&#248;&#232;n8u           > F8 E8 6E 38 75 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000175386FFEA0, 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 0x0000017538705CE0, 16 bytes long.
 Data: <&#208;&#232;n8u           > D0 E8 6E 38 75 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000175386EE8D0, 320 bytes long.
 Data: <&#224;\p8u   &#160;&#254;o8u   > E0 5C 70 38 75 01 00 00 A0 FE 6F 38 75 01 00 00 
{276} normal block at 0x0000017538705C90, 16 bytes long.
 Data: < ep8u           > 80 65 70 38 75 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017538705A60, 16 bytes long.
 Data: <Xep8u           > 58 65 70 38 75 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017538700440, 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 0x0000017538705DD0, 16 bytes long.
 Data: <0ep8u           > 30 65 70 38 75 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000175386FFF00, 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 0x0000017538705650, 16 bytes long.
 Data: <xdp8u           > 78 64 70 38 75 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000175387059C0, 16 bytes long.
 Data: <Pdp8u           > 50 64 70 38 75 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000175387053D0, 16 bytes long.
 Data: <(dp8u           > 28 64 70 38 75 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017538706230, 16 bytes long.
 Data: < dp8u           > 00 64 70 38 75 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017538705740, 16 bytes long.
 Data: <&#216;cp8u           > D8 63 70 38 75 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000175387061E0, 16 bytes long.
 Data: <&#176;cp8u           > B0 63 70 38 75 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000175387056F0, 16 bytes long.
 Data: <&#176;Lp8u           > B0 4C 70 38 75 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017538704CB0, 40 bytes long.
 Data: <&#240;Vp8u   &#192;&#134;6:u   > F0 56 70 38 75 01 00 00 C0 86 36 3A 75 01 00 00 
{262} normal block at 0x00000175387054C0, 16 bytes long.
 Data: < cp8u           > 90 63 70 38 75 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017538705470, 16 bytes long.
 Data: <hcp8u           > 68 63 70 38 75 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017538700140, 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 0x0000017538705FB0, 16 bytes long.
 Data: <@cp8u           > 40 63 70 38 75 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017538706340, 992 bytes long.
 Data: <&#176;_p8u   @ p8u   > B0 5F 70 38 75 01 00 00 40 01 70 38 75 01 00 00 
{94} normal block at 0x00000175386FF900, 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 0x00000175386FF190, 16 bytes long.
 Data: <&#240;Jp8u           > F0 4A 70 38 75 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000017538704AF0, 40 bytes long.
 Data: < &#241;o8u    &#249;o8u   > 90 F1 6F 38 75 01 00 00 00 F9 6F 38 75 01 00 00 
{71} normal block at 0x00000175386FF690, 16 bytes long.
 Data: < &#234;r&#254;&#246;           > 80 EA 72 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000175386FF550, 16 bytes long.
 Data: <@&#233;r&#254;&#246;           > 40 E9 72 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000175386FF6E0, 16 bytes long.
 Data: <&#248;Wo&#254;&#246;           > F8 57 6F FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000175386FEC90, 16 bytes long.
 Data: <&#216;Wo&#254;&#246;           > D8 57 6F FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000175386FF500, 16 bytes long.
 Data: <P o&#254;&#246;           > 50 04 6F FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000175386FED30, 16 bytes long.
 Data: <0 o&#254;&#246;           > 30 04 6F FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000175386FF730, 16 bytes long.
 Data: <&#224; o&#254;&#246;           > E0 02 6F FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000175386FF4B0, 16 bytes long.
 Data: <  o&#254;&#246;           > 10 04 6F FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000175386FE920, 16 bytes long.
 Data: <p o&#254;&#246;           > 70 04 6F FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000175386FEF10, 16 bytes long.
 Data: < &#192;m&#254;&#246;           > 18 C0 6D FE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra