Task 38695671

Name test_955-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND9927_0
Workunit 31636356
Created 31 Oct 2026, 13:40:41 UTC
Sent 31 Oct 2026, 13:40:47 UTC
Report deadline 5 Nov 2026, 13:40:47 UTC
Received 3 Nov 2026, 5:48:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643232
Run time 41 min 45 sec
CPU time 39 min 3 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,806.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 668.26 MB
Peak swap size 5.22 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:08:41 (12952): wrapper (7.9.26016): starting
06:08:41 (12952): 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
06:08:42 (12952): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:08:42 (12952): 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 'G:\BOINC\slots\3\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 'G:\BOINC\slots\3\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
06:48:04 (12952): C:/Windows/system32/cmd.exe exited; CPU time 2343.906250
06:48:04 (12952): 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: 34811653 bytes.
Dumping objects ->
{3835229} normal block at 0x000002BF914C4D20, 48 bytes long.
 Data: <PATH=G:\BOINC\sl> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835218} normal block at 0x000002BF930C7390, 32 bytes long.
 Data: <HOME=G:\BOINC\sl> 48 4F 4D 45 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835207} normal block at 0x000002BF930C7690, 32 bytes long.
 Data: <TMP=G:\BOINC\slo> 54 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835196} normal block at 0x000002BF930C7330, 32 bytes long.
 Data: <TEMP=G:\BOINC\sl> 54 45 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835185} normal block at 0x000002BF930C72D0, 32 bytes long.
 Data: <TMPDIR=G:\BOINC\> 54 4D 50 44 49 52 3D 47 3A 5C 42 4F 49 4E 43 5C 
{3835154} normal block at 0x000002BF914C4930, 48 bytes long.
 Data: <PATH=G:\BOINC\sl> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835143} normal block at 0x000002BF9308F390, 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) : {3835140} normal block at 0x000002BF914BD1E0, 8 bytes long.
 Data: <  &#154;&#145;&#191;   > 00 00 9A 91 BF 02 00 00 
{3834539} normal block at 0x000002BF9308F2E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002BF914BDDC0, 8 bytes long.
 Data: < ? &#147;&#191;   > 00 3F 0D 93 BF 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002BF914C12F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002BF914B64F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002BF914C6530, 16 bytes long.
 Data: <hiL&#145;&#191;           > 68 69 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002BF914C5D60, 16 bytes long.
 Data: <@iL&#145;&#191;           > 40 69 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002BF914BF5A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002BF914C63A0, 16 bytes long.
 Data: < iL&#145;&#191;           > 18 69 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002BF914C5F90, 16 bytes long.
 Data: <&#240;hL&#145;&#191;           > F0 68 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BF914C5950, 16 bytes long.
 Data: <&#200;hL&#145;&#191;           > C8 68 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BF914C5900, 16 bytes long.
 Data: <&#160;hL&#145;&#191;           > A0 68 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BF914C47E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002BF914C6210, 16 bytes long.
 Data: <hSL&#145;&#191;           > 68 53 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002BF914BEFA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002BF914C62B0, 16 bytes long.
 Data: <@SL&#145;&#191;           > 40 53 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BF914C5E00, 16 bytes long.
 Data: < SL&#145;&#191;           > 18 53 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BF914C5C70, 16 bytes long.
 Data: <&#240;RL&#145;&#191;           > F0 52 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BF914C61C0, 16 bytes long.
 Data: <&#200;RL&#145;&#191;           > C8 52 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BF914C6350, 16 bytes long.
 Data: <&#160;RL&#145;&#191;           > A0 52 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BF914C5860, 16 bytes long.
 Data: <xRL&#145;&#191;           > 78 52 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BF914BECA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002BF914C5B80, 16 bytes long.
 Data: <PRL&#145;&#191;           > 50 52 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BF914C5250, 320 bytes long.
 Data: < [L&#145;&#191;   &#160;&#236;K&#145;&#191;   > 80 5B 4C 91 BF 02 00 00 A0 EC 4B 91 BF 02 00 00 
{275} normal block at 0x000002BF914C5770, 16 bytes long.
 Data: < hL&#145;&#191;           > 80 68 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BF914C5BD0, 16 bytes long.
 Data: <XhL&#145;&#191;           > 58 68 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BF914BF2A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002BF914C6580, 16 bytes long.
 Data: <0hL&#145;&#191;           > 30 68 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BF914BEF40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002BF914C6300, 16 bytes long.
 Data: <xgL&#145;&#191;           > 78 67 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BF914C5F40, 16 bytes long.
 Data: <PgL&#145;&#191;           > 50 67 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BF914C5DB0, 16 bytes long.
 Data: <(gL&#145;&#191;           > 28 67 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BF914C6260, 16 bytes long.
 Data: < gL&#145;&#191;           > 00 67 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BF914C5E50, 16 bytes long.
 Data: <&#216;fL&#145;&#191;           > D8 66 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BF914C5EA0, 16 bytes long.
 Data: <&#176;fL&#145;&#191;           > B0 66 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002BF914C5D10, 16 bytes long.
 Data: <`KL&#145;&#191;           > 60 4B 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BF914C4B60, 40 bytes long.
 Data: < ]L&#145;&#191;   0IL&#145;&#191;   > 10 5D 4C 91 BF 02 00 00 30 49 4C 91 BF 02 00 00 
{261} normal block at 0x000002BF914C58B0, 16 bytes long.
 Data: < fL&#145;&#191;           > 90 66 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002BF914C5810, 16 bytes long.
 Data: <hfL&#145;&#191;           > 68 66 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BF914BF7E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002BF914C5EF0, 16 bytes long.
 Data: <@fL&#145;&#191;           > 40 66 4C 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002BF914C6640, 992 bytes long.
 Data: <&#240;^L&#145;&#191;   &#224;&#247;K&#145;&#191;   > F0 5E 4C 91 BF 02 00 00 E0 F7 4B 91 BF 02 00 00 
{93} normal block at 0x000002BF914BEBE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002BF914BD690, 16 bytes long.
 Data: < &#229;J&#145;&#191;           > 00 E5 4A 91 BF 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002BF914AE500, 40 bytes long.
 Data: < &#214;K&#145;&#191;   &#224;&#235;K&#145;&#191;   > 90 D6 4B 91 BF 02 00 00 E0 EB 4B 91 BF 02 00 00 
{70} normal block at 0x000002BF914BE090, 16 bytes long.
 Data: < &#234; M&#246;           > 80 EA 08 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002BF914BD7D0, 16 bytes long.
 Data: <@&#233; M&#246;           > 40 E9 08 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BF914BD640, 16 bytes long.
 Data: <&#248;W M&#246;           > F8 57 05 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BF914BD5A0, 16 bytes long.
 Data: <&#216;W M&#246;           > D8 57 05 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BF914BDD70, 16 bytes long.
 Data: <P  M&#246;           > 50 04 05 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BF914BD910, 16 bytes long.
 Data: <0  M&#246;           > 30 04 05 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BF914BD370, 16 bytes long.
 Data: <&#224;  M&#246;           > E0 02 05 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BF914BDFF0, 16 bytes long.
 Data: <   M&#246;           > 10 04 05 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BF914BE040, 16 bytes long.
 Data: <p  M&#246;           > 70 04 05 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002BF914BD870, 16 bytes long.
 Data: < &#192; M&#246;           > 18 C0 03 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra