Task 38688354

Name test_775-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND7476_0
Workunit 31629709
Created 28 Oct 2026, 13:19:16 UTC
Sent 28 Oct 2026, 13:19:19 UTC
Report deadline 2 Nov 2026, 13:19:19 UTC
Received 28 Oct 2026, 15:55:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644191
Run time 38 min 59 sec
CPU time 35 min 5 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,717.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 684.96 MB
Peak swap size 3.71 GB
Peak disk usage 3.51 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:17:37 (17068): wrapper (7.9.26016): starting
16:17:37 (17068): 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
16:17:38 (17068): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:17:38 (17068): 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\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 'C:\ProgramData\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
16:55:30 (17068): C:/Windows/system32/cmd.exe exited; CPU time 2105.781250
16:55:30 (17068): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 33624337 bytes.
Dumping objects ->
{3835287} normal block at 0x000001D9AB9252F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001D9AB925210, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001D9AB9250C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835254} normal block at 0x000001D9AB924E20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000001D9AB925280, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835212} normal block at 0x000001D9AD469C90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000001D9AB90DC30, 235 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) : {3835198} normal block at 0x000001D9AB91E200, 8 bytes long.
 Data: <  &#194;&#171;&#217;   > 00 00 C2 AB D9 01 00 00 
{3834575} normal block at 0x000001D9AB90DD60, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001D9AB91E1B0, 8 bytes long.
 Data: <&#160;KL&#173;&#217;   > A0 4B 4C AD D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001D9AB921D70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D9AB915B50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001D9AB926370, 16 bytes long.
 Data: <&#168;l&#146;&#171;&#217;           > A8 6C 92 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D9AB9266E0, 16 bytes long.
 Data: < l&#146;&#171;&#217;           > 80 6C 92 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D9AB91F8C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001D9AB925C90, 16 bytes long.
 Data: <Xl&#146;&#171;&#217;           > 58 6C 92 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D9AB925C40, 16 bytes long.
 Data: <0l&#146;&#171;&#217;           > 30 6C 92 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D9AB925E70, 16 bytes long.
 Data: < l&#146;&#171;&#217;           > 08 6C 92 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D9AB926140, 16 bytes long.
 Data: <&#224;k&#146;&#171;&#217;           > E0 6B 92 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D9AB9253D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001D9AB925BF0, 16 bytes long.
 Data: <&#232;&#241; &#171;&#217;           > E8 F1 90 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D9AB91FEC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001D9AB925B50, 16 bytes long.
 Data: <&#192;&#241; &#171;&#217;           > C0 F1 90 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D9AB926280, 16 bytes long.
 Data: < &#241; &#171;&#217;           > 98 F1 90 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D9AB925D80, 16 bytes long.
 Data: <p&#241; &#171;&#217;           > 70 F1 90 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D9AB9267D0, 16 bytes long.
 Data: <H&#241; &#171;&#217;           > 48 F1 90 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D9AB925B00, 16 bytes long.
 Data: < &#241; &#171;&#217;           > 20 F1 90 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D9AB925BA0, 16 bytes long.
 Data: <&#248;&#240; &#171;&#217;           > F8 F0 90 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D9AB91FB60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001D9AB9262D0, 16 bytes long.
 Data: <&#208;&#240; &#171;&#217;           > D0 F0 90 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D9AB90F0D0, 320 bytes long.
 Data: <&#208;b&#146;&#171;&#217;   `&#251;&#145;&#171;&#217;   > D0 62 92 AB D9 01 00 00 60 FB 91 AB D9 01 00 00 
{269} normal block at 0x000001D9AB926910, 16 bytes long.
 Data: <&#192;k&#146;&#171;&#217;           > C0 6B 92 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D9AB926050, 16 bytes long.
 Data: < k&#146;&#171;&#217;           > 98 6B 92 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D9AB91FAA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001D9AB926230, 16 bytes long.
 Data: <pk&#146;&#171;&#217;           > 70 6B 92 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D9AB91F920, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001D9AB9260F0, 16 bytes long.
 Data: <&#184;j&#146;&#171;&#217;           > B8 6A 92 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D9AB9265F0, 16 bytes long.
 Data: < j&#146;&#171;&#217;           > 90 6A 92 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D9AB926000, 16 bytes long.
 Data: <hj&#146;&#171;&#217;           > 68 6A 92 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D9AB925DD0, 16 bytes long.
 Data: <@j&#146;&#171;&#217;           > 40 6A 92 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D9AB9260A0, 16 bytes long.
 Data: < j&#146;&#171;&#217;           > 18 6A 92 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D9AB926320, 16 bytes long.
 Data: <&#240;i&#146;&#171;&#217;           > F0 69 92 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D9AB926190, 16 bytes long.
 Data: <0Q&#146;&#171;&#217;           > 30 51 92 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D9AB925130, 40 bytes long.
 Data: < a&#146;&#171;&#217;    &#156;F&#173;&#217;   > 90 61 92 AB D9 01 00 00 90 9C 46 AD D9 01 00 00 
{255} normal block at 0x000001D9AB9259C0, 16 bytes long.
 Data: <&#208;i&#146;&#171;&#217;           > D0 69 92 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D9AB925FB0, 16 bytes long.
 Data: <&#168;i&#146;&#171;&#217;           > A8 69 92 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D9AB91FD40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001D9AB925CE0, 16 bytes long.
 Data: < i&#146;&#171;&#217;           > 80 69 92 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001D9AB926980, 992 bytes long.
 Data: <&#224;\&#146;&#171;&#217;   @&#253;&#145;&#171;&#217;   > E0 5C 92 AB D9 01 00 00 40 FD 91 AB D9 01 00 00 
{87} normal block at 0x000001D9AB91F4A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001D9AB91D7B0, 16 bytes long.
 Data: < &#215; &#171;&#217;           > 00 D7 90 AB D9 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001D9AB90D700, 40 bytes long.
 Data: <&#176;&#215;&#145;&#171;&#217;   &#160;&#244;&#145;&#171;&#217;   > B0 D7 91 AB D9 01 00 00 A0 F4 91 AB D9 01 00 00 
{64} normal block at 0x000001D9AB91DDA0, 16 bytes long.
 Data: < &#234;&#202;&#215;&#246;           > 80 EA CA D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D9AB91E020, 16 bytes long.
 Data: <@&#233;&#202;&#215;&#246;           > 40 E9 CA D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D9AB91DD50, 16 bytes long.
 Data: <&#248;W&#199;&#215;&#246;           > F8 57 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D9AB91D940, 16 bytes long.
 Data: <&#216;W&#199;&#215;&#246;           > D8 57 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D9AB91DD00, 16 bytes long.
 Data: <P &#199;&#215;&#246;           > 50 04 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D9AB91D760, 16 bytes long.
 Data: <0 &#199;&#215;&#246;           > 30 04 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D9AB91DF30, 16 bytes long.
 Data: <&#224; &#199;&#215;&#246;           > E0 02 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D9AB91D6C0, 16 bytes long.
 Data: <  &#199;&#215;&#246;           > 10 04 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D9AB91D800, 16 bytes long.
 Data: <p &#199;&#215;&#246;           > 70 04 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D9AB91D670, 16 bytes long.
 Data: < &#192;&#197;&#215;&#246;           > 18 C0 C5 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra