Task 38666917

Name test_228-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND2923_0
Workunit 31609645
Created 25 Oct 2026, 5:28:46 UTC
Sent 25 Oct 2026, 5:30:55 UTC
Report deadline 30 Oct 2026, 5:30:55 UTC
Received 25 Oct 2026, 22:25:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653921
Run time 1 hours 22 min 34 sec
CPU time 1 hours 22 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,101.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.06 MB
Peak swap size 6.82 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:55:22 (39576): wrapper (7.9.26016): starting
00:55:22 (39576): 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
00:55:25 (39576): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:55:25 (39576): 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
03:24:19 (39576): C:/Windows/system32/cmd.exe exited; CPU time 4954.359375
03:24:19 (39576): 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: 190596629 bytes.
Dumping objects ->
{3835177} normal block at 0x0000016F624EA350, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x0000016F624EAA50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x0000016F624EA820, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835144} normal block at 0x0000016F624EA7B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x0000016F624EACF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835102} normal block at 0x0000016F63F90590, 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) : {3835089} normal block at 0x0000016F624C7930, 8 bytes long.
 Data: <  Hbo   > 00 00 48 62 6F 01 00 00 
{3833949} normal block at 0x0000016F624C7480, 8 bytes long.
 Data: <&#192;iJbo   > C0 69 4A 62 6F 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000016F624C5940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016F624C6B00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000016F624C7020, 16 bytes long.
 Data: <&#216;nLbo           > D8 6E 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016F624C7200, 16 bytes long.
 Data: <&#176;nLbo           > B0 6E 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016F624BA440, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000016F624C7840, 16 bytes long.
 Data: < nLbo           > 88 6E 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016F624C35D0, 16 bytes long.
 Data: <`nLbo           > 60 6E 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016F624C3D50, 16 bytes long.
 Data: <8nLbo           > 38 6E 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016F624C3D00, 16 bytes long.
 Data: < nLbo           > 10 6E 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016F624C1BA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000016F624C2FE0, 16 bytes long.
 Data: < jLbo           > 98 6A 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016F624B9CC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000016F624C3530, 16 bytes long.
 Data: <pjLbo           > 70 6A 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016F624C34E0, 16 bytes long.
 Data: <HjLbo           > 48 6A 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016F624C3CB0, 16 bytes long.
 Data: < jLbo           > 20 6A 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016F624C3C60, 16 bytes long.
 Data: <&#248;iLbo           > F8 69 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016F624C31C0, 16 bytes long.
 Data: <&#208;iLbo           > D0 69 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016F624C3EE0, 16 bytes long.
 Data: <&#168;iLbo           > A8 69 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016F624B9DE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000016F624C3800, 16 bytes long.
 Data: <&#128;iLbo           > 80 69 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016F624C6980, 320 bytes long.
 Data: < 8Lbo   &#224;&#157;Kbo   > 00 38 4C 62 6F 01 00 00 E0 9D 4B 62 6F 01 00 00 
{270} normal block at 0x0000016F624C3490, 16 bytes long.
 Data: <&#240;mLbo           > F0 6D 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016F624C3C10, 16 bytes long.
 Data: <&#200;mLbo           > C8 6D 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016F624B9D80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000016F624C3AD0, 16 bytes long.
 Data: <&#160;mLbo           > A0 6D 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016F624B9A80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000016F624C3BC0, 16 bytes long.
 Data: <&#232;lLbo           > E8 6C 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016F624C3B70, 16 bytes long.
 Data: <&#192;lLbo           > C0 6C 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016F624C3B20, 16 bytes long.
 Data: < lLbo           > 98 6C 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016F624C3170, 16 bytes long.
 Data: <plLbo           > 70 6C 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016F624C3A80, 16 bytes long.
 Data: <HlLbo           > 48 6C 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016F624C32B0, 16 bytes long.
 Data: < lLbo           > 20 6C 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016F624C3120, 16 bytes long.
 Data: <  Lbo           > 00 19 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016F624C1900, 40 bytes long.
 Data: < 1Lbo   &#144; &#249;co   > 20 31 4C 62 6F 01 00 00 90 05 F9 63 6F 01 00 00 
{256} normal block at 0x0000016F624C3620, 16 bytes long.
 Data: < lLbo           > 00 6C 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000016F624C3580, 16 bytes long.
 Data: <&#216;kLbo           > D8 6B 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000016F624BA260, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000016F624C3350, 16 bytes long.
 Data: <&#176;kLbo           > B0 6B 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000016F624C6BB0, 992 bytes long.
 Data: <P3Lbo   `&#162;Kbo   > 50 33 4C 62 6F 01 00 00 60 A2 4B 62 6F 01 00 00 
{88} normal block at 0x0000016F624BA620, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000016F624C3210, 16 bytes long.
 Data: <@ Lbo           > 40 17 4C 62 6F 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000016F624C1740, 40 bytes long.
 Data: < 2Lbo    &#166;Kbo   > 10 32 4C 62 6F 01 00 00 20 A6 4B 62 6F 01 00 00 
{65} normal block at 0x0000016F624C33A0, 16 bytes long.
 Data: <&#128;&#234;&#211;&#168;&#247;           > 80 EA D3 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016F624C2F90, 16 bytes long.
 Data: <@&#233;&#211;&#168;&#247;           > 40 E9 D3 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016F624C3760, 16 bytes long.
 Data: <&#248;W&#208;&#168;&#247;           > F8 57 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016F624C3940, 16 bytes long.
 Data: <&#216;W&#208;&#168;&#247;           > D8 57 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016F624B7940, 16 bytes long.
 Data: <P &#208;&#168;&#247;           > 50 04 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016F624B78A0, 16 bytes long.
 Data: <0 &#208;&#168;&#247;           > 30 04 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016F624B6FE0, 16 bytes long.
 Data: <&#224; &#208;&#168;&#247;           > E0 02 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000016F624B7850, 16 bytes long.
 Data: <  &#208;&#168;&#247;           > 10 04 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000016F624B6F90, 16 bytes long.
 Data: <p &#208;&#168;&#247;           > 70 04 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000016F624B6F40, 16 bytes long.
 Data: < &#192;&#206;&#168;&#247;           > 18 C0 CE A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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