Task 38666657

Name test_33-GPUGRID_TEST_ATM_40STEP_20261023-10-40-RND8295_1
Workunit 31609368
Created 25 Oct 2026, 4:16:29 UTC
Sent 25 Oct 2026, 4:24:59 UTC
Report deadline 30 Oct 2026, 4:24:59 UTC
Received 25 Oct 2026, 5:14:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654777
Run time 30 min 50 sec
CPU time 27 min 33 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 56,774.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 754.48 MB
Peak swap size 13.05 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:38:34 (10376): wrapper (7.9.26016): starting
04:38:34 (10376): 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
04:38:36 (10376): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:38:36 (10376): 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 0x0000026D9BFF3D90>: 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 0x0000026D9BFFCA10>: 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 0x0000026D9BFFD350>: 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 0x0000026D9BFFDC10>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\42\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\42\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
05:08:04 (10376): C:/Windows/system32/cmd.exe exited; CPU time 1653.812500
05:08:04 (10376): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 26775087 bytes.
Dumping objects ->
{3835236} normal block at 0x0000020656F1D880, 48 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 0x0000020656F1D5E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000020656F1D960, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x0000020655114DB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000020655114D40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x0000020656F64500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x000002065516AC10, 141 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) : {3835147} normal block at 0x000002065510EBA0, 8 bytes long.
 Data: <  fU    > 00 00 66 55 06 02 00 00 
{3834546} normal block at 0x000002065516BDF0, 141 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 0x000002065510F320, 8 bytes long.
 Data: < I&#252;V    > 90 49 FC 56 06 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000206551110C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020655106890, 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 0x0000020655115470, 16 bytes long.
 Data: < f U            > 18 66 11 55 06 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020655115FB0, 16 bytes long.
 Data: <&#240;e U            > F0 65 11 55 06 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002065510FD30, 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 0x0000020655115920, 16 bytes long.
 Data: <&#200;e U            > C8 65 11 55 06 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020655116230, 16 bytes long.
 Data: <&#160;e U            > A0 65 11 55 06 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020655115420, 16 bytes long.
 Data: <xe U            > 78 65 11 55 06 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000206551158D0, 16 bytes long.
 Data: <Pe U            > 50 65 11 55 06 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020655114AA0, 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 0x0000020655115A10, 16 bytes long.
 Data: <x&#239; U            > 78 EF 0F 55 06 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020655110450, 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 0x0000020655115970, 16 bytes long.
 Data: <P&#239; U            > 50 EF 0F 55 06 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020655115E20, 16 bytes long.
 Data: <(&#239; U            > 28 EF 0F 55 06 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020655115880, 16 bytes long.
 Data: < &#239; U            > 00 EF 0F 55 06 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000206551153D0, 16 bytes long.
 Data: <&#216;&#238; U            > D8 EE 0F 55 06 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000206551161E0, 16 bytes long.
 Data: <&#176;&#238; U            > B0 EE 0F 55 06 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020655116000, 16 bytes long.
 Data: < &#238; U            > 88 EE 0F 55 06 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002065510FC70, 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 0x0000020655115830, 16 bytes long.
 Data: <`&#238; U            > 60 EE 0F 55 06 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000206550FEE60, 320 bytes long.
 Data: <0X U    p&#252; U    > 30 58 11 55 06 02 00 00 70 FC 10 55 06 02 00 00 
{276} normal block at 0x0000020655116140, 16 bytes long.
 Data: <0e U            > 30 65 11 55 06 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020655115BF0, 16 bytes long.
 Data: < e U            > 08 65 11 55 06 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020655110690, 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 0x00000206551159C0, 16 bytes long.
 Data: <&#224;d U            > E0 64 11 55 06 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002065510FFD0, 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 0x0000020655115DD0, 16 bytes long.
 Data: <(d U            > 28 64 11 55 06 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020655115D80, 16 bytes long.
 Data: < d U            > 00 64 11 55 06 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020655115380, 16 bytes long.
 Data: <&#216;c U            > D8 63 11 55 06 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020655115330, 16 bytes long.
 Data: <&#176;c U            > B0 63 11 55 06 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000206551160F0, 16 bytes long.
 Data: < c U            > 88 63 11 55 06 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020655116190, 16 bytes long.
 Data: <`c U            > 60 63 11 55 06 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020655116280, 16 bytes long.
 Data: < G U            > 90 47 11 55 06 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020655114790, 40 bytes long.
 Data: < b U     E&#246;V    > 80 62 11 55 06 02 00 00 00 45 F6 56 06 02 00 00 
{262} normal block at 0x0000020655115B50, 16 bytes long.
 Data: <@c U            > 40 63 11 55 06 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020655115B00, 16 bytes long.
 Data: < c U            > 18 63 11 55 06 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002065510F9D0, 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 0x00000206551160A0, 16 bytes long.
 Data: <&#240;b U            > F0 62 11 55 06 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000206551162F0, 992 bytes long.
 Data: <&#160;` U    &#208;&#249; U    > A0 60 11 55 06 02 00 00 D0 F9 10 55 06 02 00 00 
{94} normal block at 0x000002065510FC10, 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 0x000002065510F5A0, 16 bytes long.
 Data: < N U            > 20 4E 11 55 06 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000020655114E20, 40 bytes long.
 Data: <&#160;&#245; U     &#252; U    > A0 F5 10 55 06 02 00 00 10 FC 10 55 06 02 00 00 
{71} normal block at 0x000002065510EE20, 16 bytes long.
 Data: < &#234;&#215; &#246;           > 80 EA D7 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002065510EC40, 16 bytes long.
 Data: <@&#233;&#215; &#246;           > 40 E9 D7 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002065510EA10, 16 bytes long.
 Data: <&#248;W&#212; &#246;           > F8 57 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002065510F280, 16 bytes long.
 Data: <&#216;W&#212; &#246;           > D8 57 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002065510E7E0, 16 bytes long.
 Data: <P &#212; &#246;           > 50 04 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002065510E9C0, 16 bytes long.
 Data: <0 &#212; &#246;           > 30 04 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002065510EB00, 16 bytes long.
 Data: <&#224; &#212; &#246;           > E0 02 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002065510ED30, 16 bytes long.
 Data: <  &#212; &#246;           > 10 04 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002065510F730, 16 bytes long.
 Data: <p &#212; &#246;           > 70 04 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002065510F3C0, 16 bytes long.
 Data: < &#192;&#210; &#246;           > 18 C0 D2 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra