Task 38669480

Name test_168-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND1084_0
Workunit 31611823
Created 25 Oct 2026, 14:41:38 UTC
Sent 25 Oct 2026, 14:41:42 UTC
Report deadline 30 Oct 2026, 14:41:42 UTC
Received 28 Oct 2026, 23:44:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653511
Run time 23 min 27 sec
CPU time 20 min 5 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,752.94 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 766.79 MB
Peak swap size 6.96 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:22:25 (13768): wrapper (7.9.26016): starting
00:22:25 (13768): 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
00:22:28 (13768): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:22:28 (13768): 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\1\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\1\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
00:44:14 (13768): C:/Windows/system32/cmd.exe exited; CPU time 1205.000000
00:44:14 (13768): 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: 19375161 bytes.
Dumping objects ->
{3835458} normal block at 0x000002CDA16F4960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835447} normal block at 0x000002CDA16F4AB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835436} normal block at 0x000002CDA16F48F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835425} normal block at 0x000002CDA16F4880, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835414} normal block at 0x000002CDA16F4810, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835383} normal block at 0x000002CDA3358B50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835372} normal block at 0x000002CDA336E470, 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) : {3835369} normal block at 0x000002CDA16ECE60, 8 bytes long.
 Data: <  &#171;&#161;&#205;   > 00 00 AB A1 CD 02 00 00 
{3834648} normal block at 0x000002CDA336E890, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002CDA16ED270, 8 bytes long.
 Data: < ;>&#163;&#205;   > 00 3B 3E A3 CD 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002CDA16F10C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002CDA16E5B60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000002CDA16F5990, 16 bytes long.
 Data: <&#232;eo&#161;&#205;           > E8 65 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002CDA16F57B0, 16 bytes long.
 Data: <&#192;eo&#161;&#205;           > C0 65 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002CDA16EEEB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000002CDA16F5C10, 16 bytes long.
 Data: < eo&#161;&#205;           > 98 65 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002CDA16F5800, 16 bytes long.
 Data: <peo&#161;&#205;           > 70 65 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002CDA16F6250, 16 bytes long.
 Data: <Heo&#161;&#205;           > 48 65 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002CDA16F5D50, 16 bytes long.
 Data: < eo&#161;&#205;           > 20 65 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002CDA16F4C70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000002CDA16F60C0, 16 bytes long.
 Data: <&#168;Fo&#161;&#205;           > A8 46 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002CDA16EF390, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000002CDA16F6200, 16 bytes long.
 Data: < Fo&#161;&#205;           > 80 46 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002CDA16F5620, 16 bytes long.
 Data: <XFo&#161;&#205;           > 58 46 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002CDA16F5580, 16 bytes long.
 Data: <0Fo&#161;&#205;           > 30 46 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002CDA16F5530, 16 bytes long.
 Data: < Fo&#161;&#205;           > 08 46 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002CDA16F54E0, 16 bytes long.
 Data: <&#224;Eo&#161;&#205;           > E0 45 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002CDA16F61B0, 16 bytes long.
 Data: <&#184;Eo&#161;&#205;           > B8 45 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002CDA16EEB50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000002CDA16F6070, 16 bytes long.
 Data: < Eo&#161;&#205;           > 90 45 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002CDA16F4590, 320 bytes long.
 Data: <p`o&#161;&#205;   P&#235;n&#161;&#205;   > 70 60 6F A1 CD 02 00 00 50 EB 6E A1 CD 02 00 00 
{272} normal block at 0x000002CDA16F5DA0, 16 bytes long.
 Data: < eo&#161;&#205;           > 00 65 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002CDA16F5FD0, 16 bytes long.
 Data: <&#216;do&#161;&#205;           > D8 64 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002CDA16EF150, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000002CDA16F5490, 16 bytes long.
 Data: <&#176;do&#161;&#205;           > B0 64 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002CDA16EED30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000002CDA16F5AD0, 16 bytes long.
 Data: <&#248;co&#161;&#205;           > F8 63 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002CDA16F55D0, 16 bytes long.
 Data: <&#208;co&#161;&#205;           > D0 63 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002CDA16F6020, 16 bytes long.
 Data: <&#168;co&#161;&#205;           > A8 63 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002CDA16F5760, 16 bytes long.
 Data: < co&#161;&#205;           > 80 63 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002CDA16F53F0, 16 bytes long.
 Data: <Xco&#161;&#205;           > 58 63 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002CDA16F6160, 16 bytes long.
 Data: <0co&#161;&#205;           > 30 63 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002CDA16F53A0, 16 bytes long.
 Data: <PMo&#161;&#205;           > 50 4D 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002CDA16F4D50, 40 bytes long.
 Data: <&#160;So&#161;&#205;   P&#139;5&#163;&#205;   > A0 53 6F A1 CD 02 00 00 50 8B 35 A3 CD 02 00 00 
{258} normal block at 0x000002CDA16F5B70, 16 bytes long.
 Data: < co&#161;&#205;           > 10 63 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002CDA16F5D00, 16 bytes long.
 Data: <&#232;bo&#161;&#205;           > E8 62 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002CDA16EEAF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000002CDA16F56C0, 16 bytes long.
 Data: <&#192;bo&#161;&#205;           > C0 62 6F A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002CDA16F62C0, 992 bytes long.
 Data: <&#192;Vo&#161;&#205;   &#240;&#234;n&#161;&#205;   > C0 56 6F A1 CD 02 00 00 F0 EA 6E A1 CD 02 00 00 
{90} normal block at 0x000002CDA16EECD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002CDA16ED4F0, 16 bytes long.
 Data: <&#240;&#227;n&#161;&#205;           > F0 E3 6E A1 CD 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002CDA16EE3F0, 40 bytes long.
 Data: <&#240;&#212;n&#161;&#205;   &#208;&#236;n&#161;&#205;   > F0 D4 6E A1 CD 02 00 00 D0 EC 6E A1 CD 02 00 00 
{67} normal block at 0x000002CDA16ED9A0, 16 bytes long.
 Data: < &#234;x#&#246;           > 80 EA 78 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002CDA16ED1D0, 16 bytes long.
 Data: <@&#233;x#&#246;           > 40 E9 78 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002CDA16ECC80, 16 bytes long.
 Data: <&#248;Wu#&#246;           > F8 57 75 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002CDA16ECFA0, 16 bytes long.
 Data: <&#216;Wu#&#246;           > D8 57 75 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002CDA16ED3B0, 16 bytes long.
 Data: <P u#&#246;           > 50 04 75 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002CDA16ECD70, 16 bytes long.
 Data: <0 u#&#246;           > 30 04 75 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002CDA16ED310, 16 bytes long.
 Data: <&#224; u#&#246;           > E0 02 75 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002CDA16EDA40, 16 bytes long.
 Data: <  u#&#246;           > 10 04 75 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002CDA16ED6D0, 16 bytes long.
 Data: <p u#&#246;           > 70 04 75 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002CDA16ECC30, 16 bytes long.
 Data: < &#192;s#&#246;           > 18 C0 73 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra