Task 38669639

Name test_14-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND4642_0
Workunit 31611959
Created 25 Oct 2026, 15:10:23 UTC
Sent 25 Oct 2026, 15:10:25 UTC
Report deadline 30 Oct 2026, 15:10:25 UTC
Received 25 Oct 2026, 15:35:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590858
Run time 23 min 20 sec
CPU time 22 min 9 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,266.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 674.25 MB
Peak swap size 3.98 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
16:11:41 (13276): wrapper (7.9.26016): starting
16:11:41 (13276): 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
16:11:42 (13276): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:11:42 (13276): 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\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:\ProgramData\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
16:34:34 (13276): C:/Windows/system32/cmd.exe exited; CPU time 1329.015625
16:34:34 (13276): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 23699811 bytes.
Dumping objects ->
{3835503} normal block at 0x0000021FA4886E30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x0000021FA4886DC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x0000021FA4886880, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835470} normal block at 0x0000021FA4886490, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x0000021FA2AF7550, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835428} normal block at 0x0000021FA47FC050, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835415} normal block at 0x0000021FA2AF03D0, 8 bytes long.
 Data: <  &#248;&#162;    > 00 00 F8 A2 1F 02 00 00 
{3833963} normal block at 0x0000021FA2AEF6B0, 8 bytes long.
 Data: < p&#175;&#162;    > 00 70 AF A2 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000021FA2AF3ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021FA2AE7930, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000021FA2AF7D60, 16 bytes long.
 Data: <H &#175;&#162;            > 48 90 AF A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021FA2AF8BC0, 16 bytes long.
 Data: <  &#175;&#162;            > 20 90 AF A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021FA2AF2420, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000021FA2AF8670, 16 bytes long.
 Data: <&#248; &#175;&#162;            > F8 8F AF A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021FA2AF88F0, 16 bytes long.
 Data: <&#208; &#175;&#162;            > D0 8F AF A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021FA2AF8580, 16 bytes long.
 Data: <&#168; &#175;&#162;            > A8 8F AF A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021FA2AF8170, 16 bytes long.
 Data: <  &#175;&#162;            > 80 8F AF A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021FA2AF75C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000021FA2AF7E50, 16 bytes long.
 Data: <&#232;&#235;&#173;&#162;            > E8 EB AD A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021FA2AF2360, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000021FA2AF81C0, 16 bytes long.
 Data: <&#192;&#235;&#173;&#162;            > C0 EB AD A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021FA2AF89E0, 16 bytes long.
 Data: < &#235;&#173;&#162;            > 98 EB AD A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021FA2AF8800, 16 bytes long.
 Data: <p&#235;&#173;&#162;            > 70 EB AD A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021FA2AF8490, 16 bytes long.
 Data: <H&#235;&#173;&#162;            > 48 EB AD A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021FA2AF8940, 16 bytes long.
 Data: < &#235;&#173;&#162;            > 20 EB AD A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021FA2AF8350, 16 bytes long.
 Data: <&#248;&#234;&#173;&#162;            > F8 EA AD A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021FA2AF28A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000021FA2AF8120, 16 bytes long.
 Data: <&#208;&#234;&#173;&#162;            > D0 EA AD A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021FA2ADEAD0, 320 bytes long.
 Data: <  &#175;&#162;    &#160;(&#175;&#162;    > 20 81 AF A2 1F 02 00 00 A0 28 AF A2 1F 02 00 00 
{277} normal block at 0x0000021FA2AF8620, 16 bytes long.
 Data: <` &#175;&#162;            > 60 8F AF A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021FA2AF8300, 16 bytes long.
 Data: <8 &#175;&#162;            > 38 8F AF A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021FA2AF2240, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000021FA2AF7DB0, 16 bytes long.
 Data: <  &#175;&#162;            > 10 8F AF A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021FA2AF1F40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000021FA2AF84E0, 16 bytes long.
 Data: <X&#142;&#175;&#162;            > 58 8E AF A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021FA2AF8B70, 16 bytes long.
 Data: <0&#142;&#175;&#162;            > 30 8E AF A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021FA2AF88A0, 16 bytes long.
 Data: < &#142;&#175;&#162;            > 08 8E AF A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021FA2AF80D0, 16 bytes long.
 Data: <&#224; &#175;&#162;            > E0 8D AF A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021FA2AF86C0, 16 bytes long.
 Data: <&#184; &#175;&#162;            > B8 8D AF A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021FA2AF8990, 16 bytes long.
 Data: <  &#175;&#162;            > 90 8D AF A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021FA2AF83A0, 16 bytes long.
 Data: <`x&#175;&#162;            > 60 78 AF A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021FA2AF7860, 40 bytes long.
 Data: <&#160;&#131;&#175;&#162;    P&#192; &#164;    > A0 83 AF A2 1F 02 00 00 50 C0 7F A4 1F 02 00 00 
{263} normal block at 0x0000021FA2AF8CB0, 16 bytes long.
 Data: <p &#175;&#162;            > 70 8D AF A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021FA2AF7F90, 16 bytes long.
 Data: <H &#175;&#162;            > 48 8D AF A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021FA2AF2780, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000021FA2AF85D0, 16 bytes long.
 Data: <  &#175;&#162;            > 20 8D AF A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021FA2AF8D20, 992 bytes long.
 Data: <&#208;&#133;&#175;&#162;     '&#175;&#162;    > D0 85 AF A2 1F 02 00 00 80 27 AF A2 1F 02 00 00 
{95} normal block at 0x0000021FA2AF2900, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000021FA2AEFF70, 16 bytes long.
 Data: <&#224;{&#175;&#162;            > E0 7B AF A2 1F 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000021FA2AF7BE0, 40 bytes long.
 Data: <p&#255;&#174;&#162;     )&#175;&#162;    > 70 FF AE A2 1F 02 00 00 00 29 AF A2 1F 02 00 00 
{72} normal block at 0x0000021FA2AEF700, 16 bytes long.
 Data: < &#234;4&#215;&#247;           > 80 EA 34 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021FA2AEFD90, 16 bytes long.
 Data: <@&#233;4&#215;&#247;           > 40 E9 34 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021FA2AEF7A0, 16 bytes long.
 Data: <&#248;W1&#215;&#247;           > F8 57 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021FA2AF0010, 16 bytes long.
 Data: <&#216;W1&#215;&#247;           > D8 57 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021FA2AEFCA0, 16 bytes long.
 Data: <P 1&#215;&#247;           > 50 04 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021FA2AF02E0, 16 bytes long.
 Data: <0 1&#215;&#247;           > 30 04 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021FA2AEFAC0, 16 bytes long.
 Data: <&#224; 1&#215;&#247;           > E0 02 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021FA2AF0290, 16 bytes long.
 Data: <  1&#215;&#247;           > 10 04 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021FA2AEF750, 16 bytes long.
 Data: <p 1&#215;&#247;           > 70 04 31 D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021FA2AEFE30, 16 bytes long.
 Data: < &#192;/&#215;&#247;           > 18 C0 2F D7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra