Task 38673581

Name test_245-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND6089_0
Workunit 31615652
Created 26 Oct 2026, 2:49:48 UTC
Sent 26 Oct 2026, 2:49:52 UTC
Report deadline 31 Oct 2026, 2:49:52 UTC
Received 26 Oct 2026, 5:52:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 539539
Run time 1 hours 4 min 58 sec
CPU time 1 hours 3 min 6 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,056.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 674.50 MB
Peak swap size 5.22 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:47:55 (8728): wrapper (7.9.26016): starting
05:47:55 (8728): 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
05:47:56 (8728): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:47:56 (8728): 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
06:52:05 (8728): C:/Windows/system32/cmd.exe exited; CPU time 3786.078125
06:52:05 (8728): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 59423088 bytes.
Dumping objects ->
{3835272} normal block at 0x0000018F845319C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x0000018F84531950, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x0000018F84531A30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835239} normal block at 0x0000018F845318E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000018F84531F70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835197} normal block at 0x0000018F8615B480, 64 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 0x0000018F86274C40, 85 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) : {3835183} normal block at 0x0000018F84527570, 8 bytes long.
 Data: <  P&#132;    > 00 00 50 84 8F 01 00 00 
{3834555} normal block at 0x0000018F86275320, 85 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 0x0000018F84527890, 8 bytes long.
 Data: <&#192;*Z&#132;    > C0 2A 5A 84 8F 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000018F84530990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018F8451AD00, 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 0x0000018F84532190, 16 bytes long.
 Data: <&#216;7S&#132;            > D8 37 53 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018F84533040, 16 bytes long.
 Data: <&#176;7S&#132;            > B0 37 53 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018F8452D900, 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 0x0000018F84532FF0, 16 bytes long.
 Data: < 7S&#132;            > 88 37 53 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018F84532460, 16 bytes long.
 Data: <`7S&#132;            > 60 37 53 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018F84532D20, 16 bytes long.
 Data: <87S&#132;            > 38 37 53 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018F84532A50, 16 bytes long.
 Data: < 7S&#132;            > 10 37 53 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018F84531E90, 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 0x0000018F84532410, 16 bytes long.
 Data: <X&#212;R&#132;            > 58 D4 52 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018F8452D840, 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 0x0000018F84532F00, 16 bytes long.
 Data: <0&#212;R&#132;            > 30 D4 52 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018F845329B0, 16 bytes long.
 Data: < &#212;R&#132;            > 08 D4 52 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018F84532910, 16 bytes long.
 Data: <&#224;&#211;R&#132;            > E0 D3 52 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018F84532870, 16 bytes long.
 Data: <&#184;&#211;R&#132;            > B8 D3 52 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018F84532780, 16 bytes long.
 Data: < &#211;R&#132;            > 90 D3 52 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018F845324B0, 16 bytes long.
 Data: <h&#211;R&#132;            > 68 D3 52 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018F8452D540, 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 0x0000018F845323C0, 16 bytes long.
 Data: <@&#211;R&#132;            > 40 D3 52 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018F8452D340, 320 bytes long.
 Data: <&#192;#S&#132;    @&#213;R&#132;    > C0 23 53 84 8F 01 00 00 40 D5 52 84 8F 01 00 00 
{268} normal block at 0x0000018F84532280, 16 bytes long.
 Data: <&#240;6S&#132;            > F0 36 53 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018F84532F50, 16 bytes long.
 Data: <&#200;6S&#132;            > C8 36 53 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018F8452E080, 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 0x0000018F84532730, 16 bytes long.
 Data: <&#160;6S&#132;            > A0 36 53 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018F8452E260, 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 0x0000018F84532960, 16 bytes long.
 Data: <&#232;5S&#132;            > E8 35 53 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018F84532AF0, 16 bytes long.
 Data: <&#192;5S&#132;            > C0 35 53 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018F84532C30, 16 bytes long.
 Data: < 5S&#132;            > 98 35 53 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018F84532370, 16 bytes long.
 Data: <p5S&#132;            > 70 35 53 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018F845327D0, 16 bytes long.
 Data: <H5S&#132;            > 48 35 53 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018F845320F0, 16 bytes long.
 Data: < 5S&#132;            > 20 35 53 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018F845326E0, 16 bytes long.
 Data: <&#240; S&#132;            > F0 1B 53 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018F84531BF0, 40 bytes long.
 Data: <&#224;&S&#132;     &#180; &#134;    > E0 26 53 84 8F 01 00 00 80 B4 15 86 8F 01 00 00 
{254} normal block at 0x0000018F84532EB0, 16 bytes long.
 Data: < 5S&#132;            > 00 35 53 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018F845325A0, 16 bytes long.
 Data: <&#216;4S&#132;            > D8 34 53 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000018F8452D7E0, 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 0x0000018F84532E10, 16 bytes long.
 Data: <&#176;4S&#132;            > B0 34 53 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000018F845334B0, 992 bytes long.
 Data: < .S&#132;    &#224;&#215;R&#132;    > 10 2E 53 84 8F 01 00 00 E0 D7 52 84 8F 01 00 00 
{86} normal block at 0x0000018F8452E140, 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 0x0000018F84527CA0, 16 bytes long.
 Data: <&#224; S&#132;            > E0 1F 53 84 8F 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000018F84531FE0, 40 bytes long.
 Data: <&#160;|R&#132;    @&#225;R&#132;    > A0 7C 52 84 8F 01 00 00 40 E1 52 84 8F 01 00 00 
{63} normal block at 0x0000018F84527C50, 16 bytes long.
 Data: < &#234;%&#227;&#247;           > 80 EA 25 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018F845277A0, 16 bytes long.
 Data: <@&#233;%&#227;&#247;           > 40 E9 25 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018F84528100, 16 bytes long.
 Data: <&#248;W"&#227;&#247;           > F8 57 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018F84527B60, 16 bytes long.
 Data: <&#216;W"&#227;&#247;           > D8 57 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018F84527E30, 16 bytes long.
 Data: <P "&#227;&#247;           > 50 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018F84527D90, 16 bytes long.
 Data: <0 "&#227;&#247;           > 30 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018F84527750, 16 bytes long.
 Data: <&#224; "&#227;&#247;           > E0 02 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018F84527700, 16 bytes long.
 Data: <  "&#227;&#247;           > 10 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000018F84527660, 16 bytes long.
 Data: <p "&#227;&#247;           > 70 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000018F84527A20, 16 bytes long.
 Data: < &#192; &#227;&#247;           > 18 C0 20 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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