Task 38660840

Name test_1032-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND5425_0
Workunit 31604308
Created 24 Oct 2026, 14:48:56 UTC
Sent 24 Oct 2026, 14:57:59 UTC
Report deadline 29 Oct 2026, 14:57:59 UTC
Received 24 Oct 2026, 15:15:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652400
Run time 16 min 30 sec
CPU time 15 min 9 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,481.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.92 MB
Peak swap size 8.49 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:59:17 (10072): wrapper (7.9.26016): starting
16:59:17 (10072): 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
16:59:18 (10072): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:59:18 (10072): 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
17:15:06 (10072): C:/Windows/system32/cmd.exe exited; CPU time 909.625000
17:15:06 (10072): 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: 18317091 bytes.
Dumping objects ->
{3835229} normal block at 0x000001C3139E3FD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001C3139E42E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001C3139E45F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835196} normal block at 0x000001C3139E43C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000001C3139E4040, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835154} normal block at 0x000001C31561BA40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835143} normal block at 0x000001C31567D410, 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 0x000001C3139DD6F0, 8 bytes long.
 Data: <  &#151; &#195;   > 00 00 97 13 C3 01 00 00 
{3834544} normal block at 0x000001C31567CDE0, 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 0x000001C3139DD7E0, 8 bytes long.
 Data: <&#192;&#223;&#156; &#195;   > C0 DF 9C 13 C3 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C3139DF170, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C3139D67F0, 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 0x000001C3139E2BB0, 16 bytes long.
 Data: <&#168;=&#158; &#195;           > A8 3D 9E 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C3139E2F70, 16 bytes long.
 Data: < =&#158; &#195;           > 80 3D 9E 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C3139DE0A0, 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 0x000001C3139E3830, 16 bytes long.
 Data: <X=&#158; &#195;           > 58 3D 9E 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C3139E3790, 16 bytes long.
 Data: <0=&#158; &#195;           > 30 3D 9E 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C3139E3740, 16 bytes long.
 Data: < =&#158; &#195;           > 08 3D 9E 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C3139E36A0, 16 bytes long.
 Data: <&#224;<&#158; &#195;           > E0 3C 9E 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C3139E4200, 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 0x000001C3139E3470, 16 bytes long.
 Data: <&#248;&#199;  &#195;           > F8 C7 9D 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C3139DE5E0, 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 0x000001C3139E36F0, 16 bytes long.
 Data: <&#208;&#199;  &#195;           > D0 C7 9D 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C3139E35B0, 16 bytes long.
 Data: <&#168;&#199;  &#195;           > A8 C7 9D 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C3139E3970, 16 bytes long.
 Data: < &#199;  &#195;           > 80 C7 9D 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C3139E3560, 16 bytes long.
 Data: <X&#199;  &#195;           > 58 C7 9D 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C3139E2ED0, 16 bytes long.
 Data: <0&#199;  &#195;           > 30 C7 9D 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C3139E3150, 16 bytes long.
 Data: < &#199;  &#195;           > 08 C7 9D 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C3139DE400, 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 0x000001C3139E2D90, 16 bytes long.
 Data: <&#224;&#198;  &#195;           > E0 C6 9D 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C3139DC6E0, 320 bytes long.
 Data: < -&#158; &#195;    &#228;  &#195;   > 90 2D 9E 13 C3 01 00 00 00 E4 9D 13 C3 01 00 00 
{275} normal block at 0x000001C3139E34C0, 16 bytes long.
 Data: <&#192;<&#158; &#195;           > C0 3C 9E 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C3139E2B60, 16 bytes long.
 Data: < <&#158; &#195;           > 98 3C 9E 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C3139DE1C0, 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 0x000001C3139E2C50, 16 bytes long.
 Data: <p<&#158; &#195;           > 70 3C 9E 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C3139DE280, 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 0x000001C3139E37E0, 16 bytes long.
 Data: <&#184;;&#158; &#195;           > B8 3B 9E 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C3139E3650, 16 bytes long.
 Data: < ;&#158; &#195;           > 90 3B 9E 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C3139E2FC0, 16 bytes long.
 Data: <h;&#158; &#195;           > 68 3B 9E 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C3139E3100, 16 bytes long.
 Data: <@;&#158; &#195;           > 40 3B 9E 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C3139E2B10, 16 bytes long.
 Data: < ;&#158; &#195;           > 18 3B 9E 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C3139E3380, 16 bytes long.
 Data: <&#240;:&#158; &#195;           > F0 3A 9E 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C3139E2CA0, 16 bytes long.
 Data: <`&#228;&#156; &#195;           > 60 E4 9C 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C3139CE460, 40 bytes long.
 Data: <&#160;,&#158; &#195;   @&#186;a &#195;   > A0 2C 9E 13 C3 01 00 00 40 BA 61 15 C3 01 00 00 
{261} normal block at 0x000001C3139E2AC0, 16 bytes long.
 Data: <&#208;:&#158; &#195;           > D0 3A 9E 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C3139E3290, 16 bytes long.
 Data: <&#168;:&#158; &#195;           > A8 3A 9E 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C3139DDC80, 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 0x000001C3139E3240, 16 bytes long.
 Data: < :&#158; &#195;           > 80 3A 9E 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C3139E3A80, 992 bytes long.
 Data: <@2&#158; &#195;    &#220;  &#195;   > 40 32 9E 13 C3 01 00 00 80 DC 9D 13 C3 01 00 00 
{93} normal block at 0x000001C3139DE7C0, 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 0x000001C3139DD6A0, 16 bytes long.
 Data: <&#192; &#156; &#195;           > C0 8D 9C 13 C3 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001C3139C8DC0, 40 bytes long.
 Data: <&#160;&#214;  &#195;   &#192;&#231;  &#195;   > A0 D6 9D 13 C3 01 00 00 C0 E7 9D 13 C3 01 00 00 
{70} normal block at 0x000001C3139DCF70, 16 bytes long.
 Data: < &#234;&#205;k&#247;           > 80 EA CD 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C3139DD470, 16 bytes long.
 Data: <@&#233;&#205;k&#247;           > 40 E9 CD 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C3139DD5B0, 16 bytes long.
 Data: <&#248;W&#202;k&#247;           > F8 57 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C3139DD240, 16 bytes long.
 Data: <&#216;W&#202;k&#247;           > D8 57 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C3139DD2E0, 16 bytes long.
 Data: <P &#202;k&#247;           > 50 04 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C3139DCA20, 16 bytes long.
 Data: <0 &#202;k&#247;           > 30 04 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C3139DD4C0, 16 bytes long.
 Data: <&#224; &#202;k&#247;           > E0 02 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C3139DD650, 16 bytes long.
 Data: <  &#202;k&#247;           > 10 04 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C3139DD420, 16 bytes long.
 Data: <p &#202;k&#247;           > 70 04 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C3139DD600, 16 bytes long.
 Data: < &#192;&#200;k&#247;           > 18 C0 C8 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra