Task 38674235

Name test_457-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND3785_0
Workunit 31616280
Created 26 Oct 2026, 4:41:27 UTC
Sent 26 Oct 2026, 4:41:30 UTC
Report deadline 31 Oct 2026, 4:41:30 UTC
Received 27 Oct 2026, 16:54:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641248
Run time 1 hours 47 min 50 sec
CPU time 1 hours 46 min 14 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,740.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 753.95 MB
Peak swap size 11.40 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:07:39 (9936): wrapper (7.9.26016): starting
16:07:39 (9936): 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
16:07:40 (9936): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:07:40 (9936): 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\18\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\18\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
17:54:18 (9936): C:/Windows/system32/cmd.exe exited; CPU time 6374.015625
17:54:18 (9936): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 96514765 bytes.
Dumping objects ->
{3835466} normal block at 0x0000019ACC386220, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835455} normal block at 0x0000019ACC3860D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835444} normal block at 0x0000019ACC385CE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835433} normal block at 0x0000019ACC386060, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835422} normal block at 0x0000019ACC385F10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835391} normal block at 0x0000019ACE0FA400, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835380} normal block at 0x0000019ACC383D90, 180 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) : {3835377} normal block at 0x0000019ACC37EAB0, 8 bytes long.
 Data: <  1&#204;&#154;   > 00 00 31 CC 9A 01 00 00 
{3834659} normal block at 0x0000019ACC384510, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000019ACC37F0A0, 8 bytes long.
 Data: < Z &#206;&#154;   > 10 5A 18 CE 9A 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000019ACC380850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019ACC376030, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000019ACC386FF0, 16 bytes long.
 Data: <&#248;v8&#204;&#154;           > F8 76 38 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019ACC386A50, 16 bytes long.
 Data: <&#208;v8&#204;&#154;           > D0 76 38 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019ACC37FC00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000019ACC387310, 16 bytes long.
 Data: <&#168;v8&#204;&#154;           > A8 76 38 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019ACC3869B0, 16 bytes long.
 Data: < v8&#204;&#154;           > 80 76 38 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019ACC386870, 16 bytes long.
 Data: <Xv8&#204;&#154;           > 58 76 38 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019ACC386FA0, 16 bytes long.
 Data: <0v8&#204;&#154;           > 30 76 38 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019ACC385F80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000019ACC386A00, 16 bytes long.
 Data: <  7&#204;&#154;           > 98 90 37 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019ACC3804A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000019ACC386C80, 16 bytes long.
 Data: <p 7&#204;&#154;           > 70 90 37 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019ACC3871D0, 16 bytes long.
 Data: <H 7&#204;&#154;           > 48 90 37 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019ACC386CD0, 16 bytes long.
 Data: <  7&#204;&#154;           > 20 90 37 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019ACC386500, 16 bytes long.
 Data: <&#248;&#143;7&#204;&#154;           > F8 8F 37 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019ACC386960, 16 bytes long.
 Data: <&#208;&#143;7&#204;&#154;           > D0 8F 37 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019ACC386820, 16 bytes long.
 Data: <&#168;&#143;7&#204;&#154;           > A8 8F 37 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019ACC3805C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000019ACC387360, 16 bytes long.
 Data: < &#143;7&#204;&#154;           > 80 8F 37 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019ACC378F80, 320 bytes long.
 Data: <`s8&#204;&#154;   &#192; 8&#204;&#154;   > 60 73 38 CC 9A 01 00 00 C0 05 38 CC 9A 01 00 00 
{274} normal block at 0x0000019ACC3868C0, 16 bytes long.
 Data: < v8&#204;&#154;           > 10 76 38 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019ACC386F50, 16 bytes long.
 Data: <&#232;u8&#204;&#154;           > E8 75 38 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019ACC37F840, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000019ACC386410, 16 bytes long.
 Data: <&#192;u8&#204;&#154;           > C0 75 38 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019ACC37FFC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000019ACC386550, 16 bytes long.
 Data: < u8&#204;&#154;           > 08 75 38 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019ACC3872C0, 16 bytes long.
 Data: <&#224;t8&#204;&#154;           > E0 74 38 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019ACC386C30, 16 bytes long.
 Data: <&#184;t8&#204;&#154;           > B8 74 38 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019ACC386730, 16 bytes long.
 Data: < t8&#204;&#154;           > 90 74 38 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019ACC386BE0, 16 bytes long.
 Data: <ht8&#204;&#154;           > 68 74 38 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019ACC386780, 16 bytes long.
 Data: <@t8&#204;&#154;           > 40 74 38 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019ACC386910, 16 bytes long.
 Data: < b8&#204;&#154;           > 90 62 38 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019ACC386290, 40 bytes long.
 Data: < i8&#204;&#154;    &#164; &#206;&#154;   > 10 69 38 CC 9A 01 00 00 00 A4 0F CE 9A 01 00 00 
{260} normal block at 0x0000019ACC386B90, 16 bytes long.
 Data: < t8&#204;&#154;           > 20 74 38 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019ACC386DC0, 16 bytes long.
 Data: <&#248;s8&#204;&#154;           > F8 73 38 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019ACC380200, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000019ACC386B40, 16 bytes long.
 Data: <&#208;s8&#204;&#154;           > D0 73 38 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019ACC3873D0, 992 bytes long.
 Data: <@k8&#204;&#154;     8&#204;&#154;   > 40 6B 38 CC 9A 01 00 00 00 02 38 CC 9A 01 00 00 
{92} normal block at 0x0000019ACC380140, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000019ACC37F320, 16 bytes long.
 Data: <&#176;&#239;6&#204;&#154;           > B0 EF 36 CC 9A 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000019ACC36EFB0, 40 bytes long.
 Data: < &#243;7&#204;&#154;   @ 8&#204;&#154;   > 20 F3 37 CC 9A 01 00 00 40 01 38 CC 9A 01 00 00 
{69} normal block at 0x0000019ACC37F550, 16 bytes long.
 Data: < &#234;&#254; &#247;           > 80 EA FE 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019ACC37EF10, 16 bytes long.
 Data: <@&#233;&#254; &#247;           > 40 E9 FE 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019ACC37EE70, 16 bytes long.
 Data: <&#248;W&#251; &#247;           > F8 57 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019ACC37F780, 16 bytes long.
 Data: <&#216;W&#251; &#247;           > D8 57 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019ACC37ED30, 16 bytes long.
 Data: <P &#251; &#247;           > 50 04 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019ACC37F280, 16 bytes long.
 Data: <0 &#251; &#247;           > 30 04 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019ACC37E880, 16 bytes long.
 Data: <&#224; &#251; &#247;           > E0 02 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019ACC37F640, 16 bytes long.
 Data: <  &#251; &#247;           > 10 04 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019ACC37EBF0, 16 bytes long.
 Data: <p &#251; &#247;           > 70 04 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019ACC37F500, 16 bytes long.
 Data: < &#192;&#249; &#247;           > 18 C0 F9 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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