Task 38688768

Name test_825-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND0791_0
Workunit 31630090
Created 28 Oct 2026, 16:02:43 UTC
Sent 28 Oct 2026, 16:02:44 UTC
Report deadline 2 Nov 2026, 16:02:44 UTC
Received 28 Oct 2026, 20:09:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653795
Run time 59 min 29 sec
CPU time 56 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,071.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 652.09 MB
Peak swap size 3.75 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:10:48 (3332): wrapper (7.9.26016): starting
14:10:48 (3332): 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
14:10:49 (3332): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:10:49 (3332): 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\8\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\8\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
15:09:26 (3332): C:/Windows/system32/cmd.exe exited; CPU time 3403.843750
15:09:26 (3332): 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: 42650147 bytes.
Dumping objects ->
{3835176} normal block at 0x000001D5E5C555F0, 48 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 0x000001D5E5C54E10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x000001D5E5C55580, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835143} normal block at 0x000001D5E5C54DA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835132} normal block at 0x000001D5E5C54FD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835101} normal block at 0x000001D5E779A6C0, 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) : {3835088} normal block at 0x000001D5E5C26FA0, 8 bytes long.
 Data: <  e&#231;&#213;   > 00 00 65 E7 D5 01 00 00 
{3833945} normal block at 0x000001D5E5C26F00, 8 bytes long.
 Data: <&#160;:d&#231;&#213;   > A0 3A 64 E7 D5 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001D5E5C308C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D5E5C1C6E0, 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 0x000001D5E5C31A90, 16 bytes long.
 Data: <&#248;*&#195;&#229;&#213;           > F8 2A C3 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D5E5C32120, 16 bytes long.
 Data: <&#208;*&#195;&#229;&#213;           > D0 2A C3 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D5E5C2C2A0, 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 0x000001D5E5C322B0, 16 bytes long.
 Data: <&#168;*&#195;&#229;&#213;           > A8 2A C3 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D5E5C319A0, 16 bytes long.
 Data: < *&#195;&#229;&#213;           > 80 2A C3 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D5E5C31D60, 16 bytes long.
 Data: <X*&#195;&#229;&#213;           > 58 2A C3 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D5E5C31900, 16 bytes long.
 Data: <0*&#195;&#229;&#213;           > 30 2A C3 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D5E5C2AF70, 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 0x000001D5E5C31FE0, 16 bytes long.
 Data: <X&#178;&#193;&#229;&#213;           > 58 B2 C1 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D5E5C2CD80, 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 0x000001D5E5C323F0, 16 bytes long.
 Data: <0&#178;&#193;&#229;&#213;           > 30 B2 C1 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D5E5C32580, 16 bytes long.
 Data: < &#178;&#193;&#229;&#213;           > 08 B2 C1 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D5E5C32210, 16 bytes long.
 Data: <&#224;&#177;&#193;&#229;&#213;           > E0 B1 C1 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D5E5C31860, 16 bytes long.
 Data: <&#184;&#177;&#193;&#229;&#213;           > B8 B1 C1 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D5E5C31CC0, 16 bytes long.
 Data: < &#177;&#193;&#229;&#213;           > 90 B1 C1 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D5E5C32350, 16 bytes long.
 Data: <h&#177;&#193;&#229;&#213;           > 68 B1 C1 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D5E5C2CC60, 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 0x000001D5E5C32490, 16 bytes long.
 Data: <@&#177;&#193;&#229;&#213;           > 40 B1 C1 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D5E5C1B140, 320 bytes long.
 Data: < $&#195;&#229;&#213;   `&#204;&#194;&#229;&#213;   > 90 24 C3 E5 D5 01 00 00 60 CC C2 E5 D5 01 00 00 
{268} normal block at 0x000001D5E5C31F40, 16 bytes long.
 Data: < *&#195;&#229;&#213;           > 10 2A C3 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D5E5C31810, 16 bytes long.
 Data: <&#232;)&#195;&#229;&#213;           > E8 29 C3 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D5E5C2C8A0, 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 0x000001D5E5C320D0, 16 bytes long.
 Data: <&#192;)&#195;&#229;&#213;           > C0 29 C3 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D5E5C2CBA0, 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 0x000001D5E5C31950, 16 bytes long.
 Data: < )&#195;&#229;&#213;           > 08 29 C3 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D5E5C321C0, 16 bytes long.
 Data: <&#224;(&#195;&#229;&#213;           > E0 28 C3 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D5E5C32440, 16 bytes long.
 Data: <&#184;(&#195;&#229;&#213;           > B8 28 C3 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D5E5C32080, 16 bytes long.
 Data: < (&#195;&#229;&#213;           > 90 28 C3 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D5E5C32300, 16 bytes long.
 Data: <h(&#195;&#229;&#213;           > 68 28 C3 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D5E5C32760, 16 bytes long.
 Data: <@(&#195;&#229;&#213;           > 40 28 C3 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D5E5C32260, 16 bytes long.
 Data: < &#175;&#194;&#229;&#213;           > 00 AF C2 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D5E5C2AF00, 40 bytes long.
 Data: <`"&#195;&#229;&#213;   &#192;&#166;y&#231;&#213;   > 60 22 C3 E5 D5 01 00 00 C0 A6 79 E7 D5 01 00 00 
{254} normal block at 0x000001D5E5C318B0, 16 bytes long.
 Data: < (&#195;&#229;&#213;           > 20 28 C3 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D5E5C31A40, 16 bytes long.
 Data: <&#248;'&#195;&#229;&#213;           > F8 27 C3 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D5E5C2C480, 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 0x000001D5E5C31EF0, 16 bytes long.
 Data: <&#208;'&#195;&#229;&#213;           > D0 27 C3 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001D5E5C327D0, 992 bytes long.
 Data: <&#240; &#195;&#229;&#213;    &#196;&#194;&#229;&#213;   > F0 1E C3 E5 D5 01 00 00 80 C4 C2 E5 D5 01 00 00 
{86} normal block at 0x000001D5E5C2CC00, 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 0x000001D5E5C26BE0, 16 bytes long.
 Data: < &#174;&#194;&#229;&#213;           > 20 AE C2 E5 D5 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001D5E5C2AE20, 40 bytes long.
 Data: <&#224;k&#194;&#229;&#213;    &#204;&#194;&#229;&#213;   > E0 6B C2 E5 D5 01 00 00 00 CC C2 E5 D5 01 00 00 
{63} normal block at 0x000001D5E5C27090, 16 bytes long.
 Data: < &#234; U&#246;           > 80 EA 00 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D5E5C261E0, 16 bytes long.
 Data: <@&#233; U&#246;           > 40 E9 00 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D5E5C27040, 16 bytes long.
 Data: <&#248;W&#253;T&#246;           > F8 57 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D5E5C266E0, 16 bytes long.
 Data: <&#216;W&#253;T&#246;           > D8 57 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D5E5C26910, 16 bytes long.
 Data: <P &#253;T&#246;           > 50 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D5E5C26460, 16 bytes long.
 Data: <0 &#253;T&#246;           > 30 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D5E5C26B90, 16 bytes long.
 Data: <&#224; &#253;T&#246;           > E0 02 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D5E5C26320, 16 bytes long.
 Data: <  &#253;T&#246;           > 10 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D5E5C26190, 16 bytes long.
 Data: <p &#253;T&#246;           > 70 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001D5E5C26FF0, 16 bytes long.
 Data: < &#192;&#251;T&#246;           > 18 C0 FB 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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