Task 38666237

Name test_782-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND8974_1
Workunit 31608853
Created 25 Oct 2026, 2:24:33 UTC
Sent 25 Oct 2026, 4:30:36 UTC
Report deadline 30 Oct 2026, 4:30:36 UTC
Received 25 Oct 2026, 7:45:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636179
Run time 3 hours 13 min 33 sec
CPU time 3 hours 13 min 33 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 50,491.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 762.79 MB
Peak swap size 10.04 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:33:14 (39228): wrapper (7.9.26016): starting
05:33:14 (39228): 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
05:33:15 (39228): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:33:15 (39228): 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
08:45:00 (39228): C:/Windows/system32/cmd.exe exited; CPU time 11613.515625
08:45:00 (39228): 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: 215988865 bytes.
Dumping objects ->
{3835481} normal block at 0x0000018616AEBFA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x0000018616AC77D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x0000018616AC7760, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x0000018616AC7680, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x0000018616AC7610, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x000001861885AF10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835395} normal block at 0x0000018616B20380, 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) : {3835392} normal block at 0x0000018616AC1610, 8 bytes long.
 Data: <    &#134;   > 00 00 15 17 86 01 00 00 
{3834669} normal block at 0x0000018616B1FD00, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000018616AC1430, 8 bytes long.
 Data: < &#224;&#170; &#134;   > 90 E0 AA 16 86 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000018616AB8200, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018616AB01F0, 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 0x0000018616AC7BF0, 16 bytes long.
 Data: <&#168;&#140;&#172; &#134;           > A8 8C AC 16 86 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018616AC85F0, 16 bytes long.
 Data: < &#140;&#172; &#134;           > 80 8C AC 16 86 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018616ABEA50, 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 0x0000018616AC80A0, 16 bytes long.
 Data: <X&#140;&#172; &#134;           > 58 8C AC 16 86 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018616AC7F10, 16 bytes long.
 Data: <0&#140;&#172; &#134;           > 30 8C AC 16 86 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018616AC7D80, 16 bytes long.
 Data: < &#140;&#172; &#134;           > 08 8C AC 16 86 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018616AC8780, 16 bytes long.
 Data: <&#224;&#139;&#172; &#134;           > E0 8B AC 16 86 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018616AC78B0, 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 0x0000018616AC7EC0, 16 bytes long.
 Data: <  &#171; &#134;           > 08 12 AB 16 86 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018616ABEDB0, 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 0x0000018616AC8140, 16 bytes long.
 Data: <&#224; &#171; &#134;           > E0 11 AB 16 86 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018616AC8370, 16 bytes long.
 Data: <&#184; &#171; &#134;           > B8 11 AB 16 86 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018616AC8190, 16 bytes long.
 Data: <  &#171; &#134;           > 90 11 AB 16 86 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018616AC8690, 16 bytes long.
 Data: <h &#171; &#134;           > 68 11 AB 16 86 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018616AC87D0, 16 bytes long.
 Data: <@ &#171; &#134;           > 40 11 AB 16 86 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018616AC81E0, 16 bytes long.
 Data: <  &#171; &#134;           > 18 11 AB 16 86 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018616ABF110, 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 0x0000018616AC8280, 16 bytes long.
 Data: <&#240; &#171; &#134;           > F0 10 AB 16 86 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018616AB10F0, 320 bytes long.
 Data: < &#130;&#172; &#134;    &#241;&#171; &#134;   > 80 82 AC 16 86 01 00 00 10 F1 AB 16 86 01 00 00 
{277} normal block at 0x0000018616AC82D0, 16 bytes long.
 Data: <&#192;&#139;&#172; &#134;           > C0 8B AC 16 86 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018616AC7A60, 16 bytes long.
 Data: < &#139;&#172; &#134;           > 98 8B AC 16 86 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018616ABF650, 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 0x0000018616AC8050, 16 bytes long.
 Data: <p&#139;&#172; &#134;           > 70 8B AC 16 86 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018616ABF0B0, 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 0x0000018616AC8320, 16 bytes long.
 Data: <&#184;&#138;&#172; &#134;           > B8 8A AC 16 86 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018616AC8460, 16 bytes long.
 Data: < &#138;&#172; &#134;           > 90 8A AC 16 86 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018616AC7A10, 16 bytes long.
 Data: <h&#138;&#172; &#134;           > 68 8A AC 16 86 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018616AC7E70, 16 bytes long.
 Data: <@&#138;&#172; &#134;           > 40 8A AC 16 86 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018616AC8000, 16 bytes long.
 Data: < &#138;&#172; &#134;           > 18 8A AC 16 86 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018616AC7DD0, 16 bytes long.
 Data: <&#240;&#137;&#172; &#134;           > F0 89 AC 16 86 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018616AC83C0, 16 bytes long.
 Data: <@x&#172; &#134;           > 40 78 AC 16 86 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018616AC7840, 40 bytes long.
 Data: <&#192;&#131;&#172; &#134;    &#175;&#133; &#134;   > C0 83 AC 16 86 01 00 00 10 AF 85 18 86 01 00 00 
{263} normal block at 0x0000018616AC85A0, 16 bytes long.
 Data: <&#208;&#137;&#172; &#134;           > D0 89 AC 16 86 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018616AC7E20, 16 bytes long.
 Data: <&#168;&#137;&#172; &#134;           > A8 89 AC 16 86 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018616ABF5F0, 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 0x0000018616AC8550, 16 bytes long.
 Data: < &#137;&#172; &#134;           > 80 89 AC 16 86 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018616AC8980, 992 bytes long.
 Data: <P&#133;&#172; &#134;   &#240;&#245;&#171; &#134;   > 50 85 AC 16 86 01 00 00 F0 F5 AB 16 86 01 00 00 
{95} normal block at 0x0000018616ABF3B0, 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 0x0000018616AC09E0, 16 bytes long.
 Data: <&#176;&#233;&#170; &#134;           > B0 E9 AA 16 86 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000018616AAE9B0, 40 bytes long.
 Data: <&#224;	&#172; &#134;   &#176;&#243;&#171; &#134;   > E0 09 AC 16 86 01 00 00 B0 F3 AB 16 86 01 00 00 
{72} normal block at 0x0000018616AC0D00, 16 bytes long.
 Data: < &#234;pR&#246;           > 80 EA 70 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018616AC1160, 16 bytes long.
 Data: <@&#233;pR&#246;           > 40 E9 70 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018616AC12A0, 16 bytes long.
 Data: <&#248;WmR&#246;           > F8 57 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018616AC0C60, 16 bytes long.
 Data: <&#216;WmR&#246;           > D8 57 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018616AC0B70, 16 bytes long.
 Data: <P mR&#246;           > 50 04 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018616AC0F30, 16 bytes long.
 Data: <0 mR&#246;           > 30 04 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018616AC11B0, 16 bytes long.
 Data: <&#224; mR&#246;           > E0 02 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018616AC16B0, 16 bytes long.
 Data: <  mR&#246;           > 10 04 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018616AC1020, 16 bytes long.
 Data: <p mR&#246;           > 70 04 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018616AC1750, 16 bytes long.
 Data: < &#192;kR&#246;           > 18 C0 6B 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra