Task 38656066

Name test_89-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND5642_0
Workunit 31599812
Created 24 Oct 2026, 10:17:00 UTC
Sent 24 Oct 2026, 10:17:07 UTC
Report deadline 29 Oct 2026, 10:17:07 UTC
Received 24 Oct 2026, 10:44:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647482
Run time 23 min 28 sec
CPU time 19 min 57 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 37,850.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 706.29 MB
Peak swap size 6.93 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:21:39 (32372): wrapper (7.9.26016): starting
12:21:39 (32372): 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
12:21:41 (32372): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:21:41 (32372): 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
12:44:00 (32372): C:/Windows/system32/cmd.exe exited; CPU time 1197.406250
12:44:00 (32372): 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: 20840437 bytes.
Dumping objects ->
{3835197} normal block at 0x000002BD5E24D0E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000002BD5E24CF20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000002BD5E24CE40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835164} normal block at 0x000002BD5C5748A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x000002BD5C574980, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835122} normal block at 0x000002BD5E299E40, 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) : {3835109} normal block at 0x000002BD5C5703A0, 8 bytes long.
 Data: <  P\&#189;   > 00 00 50 5C BD 02 00 00 
{3833961} normal block at 0x000002BD5C56FA90, 8 bytes long.
 Data: <0.2^&#189;   > 30 2E 32 5E BD 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002BD5C5668B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002BD5C5672B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002BD5C575580, 16 bytes long.
 Data: <(gW\&#189;           > 28 67 57 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002BD5C575B70, 16 bytes long.
 Data: < gW\&#189;           > 00 67 57 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002BD5C571460, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002BD5C575EE0, 16 bytes long.
 Data: <&#216;fW\&#189;           > D8 66 57 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BD5C575530, 16 bytes long.
 Data: <&#176;fW\&#189;           > B0 66 57 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002BD5C576110, 16 bytes long.
 Data: < fW\&#189;           > 88 66 57 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BD5C5756C0, 16 bytes long.
 Data: <`fW\&#189;           > 60 66 57 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BD5C5749F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002BD5C575440, 16 bytes long.
 Data: <&#216;&#241;U\&#189;           > D8 F1 55 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BD5C5706E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002BD5C576390, 16 bytes long.
 Data: <&#176;&#241;U\&#189;           > B0 F1 55 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BD5C575C60, 16 bytes long.
 Data: < &#241;U\&#189;           > 88 F1 55 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BD5C5755D0, 16 bytes long.
 Data: <`&#241;U\&#189;           > 60 F1 55 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BD5C5760C0, 16 bytes long.
 Data: <8&#241;U\&#189;           > 38 F1 55 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BD5C576340, 16 bytes long.
 Data: < &#241;U\&#189;           > 10 F1 55 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BD5C5762A0, 16 bytes long.
 Data: <&#232;&#240;U\&#189;           > E8 F0 55 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BD5C570920, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002BD5C5762F0, 16 bytes long.
 Data: <&#192;&#240;U\&#189;           > C0 F0 55 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BD5C55F0C0, 320 bytes long.
 Data: <&#240;bW\&#189;    	W\&#189;   > F0 62 57 5C BD 02 00 00 20 09 57 5C BD 02 00 00 
{276} normal block at 0x000002BD5C575990, 16 bytes long.
 Data: <@fW\&#189;           > 40 66 57 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BD5C576160, 16 bytes long.
 Data: < fW\&#189;           > 18 66 57 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BD5C5715E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002BD5C575760, 16 bytes long.
 Data: <&#240;eW\&#189;           > F0 65 57 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BD5C5714C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002BD5C576070, 16 bytes long.
 Data: <8eW\&#189;           > 38 65 57 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BD5C5758A0, 16 bytes long.
 Data: < eW\&#189;           > 10 65 57 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BD5C575D50, 16 bytes long.
 Data: <&#232;dW\&#189;           > E8 64 57 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BD5C576250, 16 bytes long.
 Data: <&#192;dW\&#189;           > C0 64 57 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BD5C575E90, 16 bytes long.
 Data: < dW\&#189;           > 98 64 57 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BD5C575E40, 16 bytes long.
 Data: <pdW\&#189;           > 70 64 57 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BD5C576020, 16 bytes long.
 Data: < FW\&#189;           > 00 46 57 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002BD5C574600, 40 bytes long.
 Data: < `W\&#189;   @&#158;)^&#189;   > 20 60 57 5C BD 02 00 00 40 9E 29 5E BD 02 00 00 
{262} normal block at 0x000002BD5C5761B0, 16 bytes long.
 Data: <PdW\&#189;           > 50 64 57 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BD5C575FD0, 16 bytes long.
 Data: <(dW\&#189;           > 28 64 57 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002BD5C570E60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002BD5C575670, 16 bytes long.
 Data: < dW\&#189;           > 00 64 57 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BD5C576400, 992 bytes long.
 Data: <pVW\&#189;   ` W\&#189;   > 70 56 57 5C BD 02 00 00 60 0E 57 5C BD 02 00 00 
{94} normal block at 0x000002BD5C571220, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002BD5C570170, 16 bytes long.
 Data: < IW\&#189;           > 10 49 57 5C BD 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002BD5C574910, 40 bytes long.
 Data: <p W\&#189;     W\&#189;   > 70 01 57 5C BD 02 00 00 20 12 57 5C BD 02 00 00 
{71} normal block at 0x000002BD5C570440, 16 bytes long.
 Data: < &#234; &#251;&#247;           > 80 EA 03 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002BD5C570620, 16 bytes long.
 Data: <@&#233; &#251;&#247;           > 40 E9 03 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002BD5C56F9F0, 16 bytes long.
 Data: <&#248;W &#251;&#247;           > F8 57 00 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BD5C5704E0, 16 bytes long.
 Data: <&#216;W &#251;&#247;           > D8 57 00 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BD5C5702B0, 16 bytes long.
 Data: <P  &#251;&#247;           > 50 04 00 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BD5C56FB30, 16 bytes long.
 Data: <0  &#251;&#247;           > 30 04 00 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BD5C56FFE0, 16 bytes long.
 Data: <&#224;  &#251;&#247;           > E0 02 00 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BD5C570490, 16 bytes long.
 Data: <   &#251;&#247;           > 10 04 00 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BD5C570120, 16 bytes long.
 Data: <p  &#251;&#247;           > 70 04 00 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BD5C5700D0, 16 bytes long.
 Data: < &#192;&#254;&#250;&#247;           > 18 C0 FE FA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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