Task 38667925

Name test_236-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND2740_0
Workunit 31610501
Created 25 Oct 2026, 9:58:02 UTC
Sent 25 Oct 2026, 9:58:05 UTC
Report deadline 30 Oct 2026, 9:58:05 UTC
Received 25 Oct 2026, 13:57:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 562435
Run time 1 hours 39 min 4 sec
CPU time 1 hours 29 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 646.79 MB
Peak swap size 2.19 GB
Peak disk usage 3.87 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:20:42 (9384): wrapper (7.9.26016): starting
06:20:42 (9384): 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
06:20:46 (9384): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:20:46 (9384): 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
07:57:14 (9384): C:/Windows/system32/cmd.exe exited; CPU time 5352.187500
07:57:14 (9384): 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: 62734425 bytes.
Dumping objects ->
{3835251} normal block at 0x0000016855B19390, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000016855B18C20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000016855B18F30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x0000016855B18B40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000016855B19550, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x0000016855ABC0C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x0000016853FA21B0, 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) : {3835162} normal block at 0x0000016853F970D0, 8 bytes long.
 Data: <  &#146;Uh   > 00 00 92 55 68 01 00 00 
{3834555} normal block at 0x0000016853FA2670, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000016853F96860, 8 bytes long.
 Data: < &#233;&#145;Uh   > 90 E9 91 55 68 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000016853FA0000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016853F85BC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000016853FA19A0, 16 bytes long.
 Data: < 5&#250;Sh           > 08 35 FA 53 68 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016853FA18B0, 16 bytes long.
 Data: <&#224;4&#250;Sh           > E0 34 FA 53 68 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016853F9C450, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000016853FA1860, 16 bytes long.
 Data: <&#184;4&#250;Sh           > B8 34 FA 53 68 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016853FA1900, 16 bytes long.
 Data: < 4&#250;Sh           > 90 34 FA 53 68 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016853FA11D0, 16 bytes long.
 Data: <h4&#250;Sh           > 68 34 FA 53 68 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016853FA19F0, 16 bytes long.
 Data: <@4&#250;Sh           > 40 34 FA 53 68 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016853F9B0A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000016853FA1770, 16 bytes long.
 Data: <X[&#248;Sh           > 58 5B F8 53 68 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016853F9D290, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000016853FA16D0, 16 bytes long.
 Data: <0[&#248;Sh           > 30 5B F8 53 68 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016853FA1680, 16 bytes long.
 Data: < [&#248;Sh           > 08 5B F8 53 68 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016853FA1AE0, 16 bytes long.
 Data: <&#224;Z&#248;Sh           > E0 5A F8 53 68 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016853FA1540, 16 bytes long.
 Data: <&#184;Z&#248;Sh           > B8 5A F8 53 68 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016853FA1A40, 16 bytes long.
 Data: < Z&#248;Sh           > 90 5A F8 53 68 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016853FA1180, 16 bytes long.
 Data: <hZ&#248;Sh           > 68 5A F8 53 68 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016853F9C8D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000016853FA1C20, 16 bytes long.
 Data: <@Z&#248;Sh           > 40 5A F8 53 68 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016853F85A40, 320 bytes long.
 Data: <  &#250;Sh   &#208;&#200;&#249;Sh   > 20 1C FA 53 68 01 00 00 D0 C8 F9 53 68 01 00 00 
{268} normal block at 0x0000016853FA10E0, 16 bytes long.
 Data: < 4&#250;Sh           > 20 34 FA 53 68 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016853FA1130, 16 bytes long.
 Data: <&#248;3&#250;Sh           > F8 33 FA 53 68 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016853F9D230, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000016853FA1400, 16 bytes long.
 Data: <&#208;3&#250;Sh           > D0 33 FA 53 68 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016853F9C3F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000016853FA1950, 16 bytes long.
 Data: < 3&#250;Sh           > 18 33 FA 53 68 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016853FA1090, 16 bytes long.
 Data: <&#240;2&#250;Sh           > F0 32 FA 53 68 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016853FA14F0, 16 bytes long.
 Data: <&#200;2&#250;Sh           > C8 32 FA 53 68 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016853FA1CC0, 16 bytes long.
 Data: <&#160;2&#250;Sh           > A0 32 FA 53 68 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016853FA1810, 16 bytes long.
 Data: <x2&#250;Sh           > 78 32 FA 53 68 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016853FA1040, 16 bytes long.
 Data: <P2&#250;Sh           > 50 32 FA 53 68 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000016853FA1720, 16 bytes long.
 Data: <0&#176;&#249;Sh           > 30 B0 F9 53 68 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000016853F9B030, 40 bytes long.
 Data: <  &#250;Sh   &#192;&#192;&#171;Uh   > 20 17 FA 53 68 01 00 00 C0 C0 AB 55 68 01 00 00 
{254} normal block at 0x0000016853FA14A0, 16 bytes long.
 Data: <02&#250;Sh           > 30 32 FA 53 68 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000016853FA1B30, 16 bytes long.
 Data: < 2&#250;Sh           > 08 32 FA 53 68 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000016853F9C570, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000016853FA13B0, 16 bytes long.
 Data: <&#224;1&#250;Sh           > E0 31 FA 53 68 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000016853FA31E0, 992 bytes long.
 Data: <&#176; &#250;Sh   p&#197;&#249;Sh   > B0 13 FA 53 68 01 00 00 70 C5 F9 53 68 01 00 00 
{86} normal block at 0x0000016853F9CAB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000016853F96DB0, 16 bytes long.
 Data: <p&#181;&#249;Sh           > 70 B5 F9 53 68 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000016853F9B570, 40 bytes long.
 Data: <&#176;m&#249;Sh   &#176;&#202;&#249;Sh   > B0 6D F9 53 68 01 00 00 B0 CA F9 53 68 01 00 00 
{63} normal block at 0x0000016853F96D10, 16 bytes long.
 Data: < &#234;&#197;&#189;&#247;           > 80 EA C5 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016853F96C20, 16 bytes long.
 Data: <@&#233;&#197;&#189;&#247;           > 40 E9 C5 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016853F96B30, 16 bytes long.
 Data: <&#248;W&#194;&#189;&#247;           > F8 57 C2 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016853F96B80, 16 bytes long.
 Data: <&#216;W&#194;&#189;&#247;           > D8 57 C2 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016853F964F0, 16 bytes long.
 Data: <P &#194;&#189;&#247;           > 50 04 C2 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000016853F97170, 16 bytes long.
 Data: <0 &#194;&#189;&#247;           > 30 04 C2 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000016853F964A0, 16 bytes long.
 Data: <&#224; &#194;&#189;&#247;           > E0 02 C2 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000016853F97080, 16 bytes long.
 Data: <  &#194;&#189;&#247;           > 10 04 C2 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000016853F96680, 16 bytes long.
 Data: <p &#194;&#189;&#247;           > 70 04 C2 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000016853F96AE0, 16 bytes long.
 Data: < &#192;&#192;&#189;&#247;           > 18 C0 C0 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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