Task 38679704

Name test_865-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND3949_0
Workunit 31621468
Created 26 Oct 2026, 21:28:09 UTC
Sent 26 Oct 2026, 21:28:14 UTC
Report deadline 31 Oct 2026, 21:28:14 UTC
Received 26 Oct 2026, 22:07:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654838
Run time 15 min 27 sec
CPU time 14 min 40 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 82,578.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.32 MB
Peak swap size 13.18 GB
Peak disk usage 3.76 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:52:42 (36636): wrapper (7.9.26016): starting
17:52:42 (36636): 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
17:52:43 (36636): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:52:43 (36636): 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
18:07:31 (36636): C:/Windows/system32/cmd.exe exited; CPU time 880.000000
18:07:31 (36636): 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: 21233217 bytes.
Dumping objects ->
{3835501} normal block at 0x000001A678D13480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835490} normal block at 0x000001A678D13410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x000001A678D13330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835468} normal block at 0x000001A678D132C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835457} normal block at 0x000001A678D13250, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835426} normal block at 0x000001A67A94D7E0, 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) : {3835413} normal block at 0x000001A678D0EF60, 8 bytes long.
 Data: <  &#199;x&#166;   > 00 00 C7 78 A6 01 00 00 
{3833939} normal block at 0x000001A678D0E650, 8 bytes long.
 Data: <p&#235;&#138;z&#166;   > 70 EB 8A 7A A6 01 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000001A678D16D20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A678D06FC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x000001A678D14730, 16 bytes long.
 Data: < ?&#209;x&#166;           > 08 3F D1 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A678D14BE0, 16 bytes long.
 Data: <&#224;>&#209;x&#166;           > E0 3E D1 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A678D125B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x000001A678D142D0, 16 bytes long.
 Data: <&#184;>&#209;x&#166;           > B8 3E D1 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A678D140A0, 16 bytes long.
 Data: < >&#209;x&#166;           > 90 3E D1 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A678D14E60, 16 bytes long.
 Data: <h>&#209;x&#166;           > 68 3E D1 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A678D14050, 16 bytes long.
 Data: <@>&#209;x&#166;           > 40 3E D1 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A678D13100, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x000001A678D14190, 16 bytes long.
 Data: <&#168;	&#208;x&#166;           > A8 09 D0 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A678D12670, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x000001A678D14140, 16 bytes long.
 Data: < 	&#208;x&#166;           > 80 09 D0 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A678D149B0, 16 bytes long.
 Data: <X	&#208;x&#166;           > 58 09 D0 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A678D14E10, 16 bytes long.
 Data: <0	&#208;x&#166;           > 30 09 D0 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A678D148C0, 16 bytes long.
 Data: < 	&#208;x&#166;           > 08 09 D0 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A678D14DC0, 16 bytes long.
 Data: <&#224; &#208;x&#166;           > E0 08 D0 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A678D14230, 16 bytes long.
 Data: <&#184; &#208;x&#166;           > B8 08 D0 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A678D12190, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x000001A678D147D0, 16 bytes long.
 Data: <  &#208;x&#166;           > 90 08 D0 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A678D00890, 320 bytes long.
 Data: <&#208;G&#209;x&#166;    !&#209;x&#166;   > D0 47 D1 78 A6 01 00 00 90 21 D1 78 A6 01 00 00 
{265} normal block at 0x000001A678D14F00, 16 bytes long.
 Data: < >&#209;x&#166;           > 20 3E D1 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A678D14500, 16 bytes long.
 Data: <&#248;=&#209;x&#166;           > F8 3D D1 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A678D12F10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x000001A678D14D70, 16 bytes long.
 Data: <&#208;=&#209;x&#166;           > D0 3D D1 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A678D12430, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x000001A678D14690, 16 bytes long.
 Data: < =&#209;x&#166;           > 18 3D D1 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A678D14CD0, 16 bytes long.
 Data: <&#240;<&#209;x&#166;           > F0 3C D1 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A678D14A50, 16 bytes long.
 Data: <&#200;<&#209;x&#166;           > C8 3C D1 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A678D14D20, 16 bytes long.
 Data: <&#160;<&#209;x&#166;           > A0 3C D1 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A678D0E0B0, 16 bytes long.
 Data: <x<&#209;x&#166;           > 78 3C D1 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A678D0E100, 16 bytes long.
 Data: <P<&#209;x&#166;           > 50 3C D1 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001A678D0E060, 16 bytes long.
 Data: <&#176;6&#209;x&#166;           > B0 36 D1 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001A678D136B0, 40 bytes long.
 Data: <`&#224;&#208;x&#166;   &#224;&#215;&#148;z&#166;   > 60 E0 D0 78 A6 01 00 00 E0 D7 94 7A A6 01 00 00 
{251} normal block at 0x000001A678D0E600, 16 bytes long.
 Data: <0<&#209;x&#166;           > 30 3C D1 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001A678D0E1A0, 16 bytes long.
 Data: < <&#209;x&#166;           > 08 3C D1 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001A678D12A90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x000001A678D0EE70, 16 bytes long.
 Data: <&#224;;&#209;x&#166;           > E0 3B D1 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000001A678D13BE0, 992 bytes long.
 Data: <p&#238;&#208;x&#166;    *&#209;x&#166;   > 70 EE D0 78 A6 01 00 00 90 2A D1 78 A6 01 00 00 
{83} normal block at 0x000001A678D126D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x000001A678D0E920, 16 bytes long.
 Data: <&#192;&#210;&#207;x&#166;           > C0 D2 CF 78 A6 01 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001A678CFD2C0, 40 bytes long.
 Data: < &#233;&#208;x&#166;   &#208;&&#209;x&#166;   > 20 E9 D0 78 A6 01 00 00 D0 26 D1 78 A6 01 00 00 
{60} normal block at 0x000001A678D0E7E0, 16 bytes long.
 Data: < &#234;^S&#247;           > 80 EA 5E 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A678D0E830, 16 bytes long.
 Data: <@&#233;^S&#247;           > 40 E9 5E 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A678D0E9C0, 16 bytes long.
 Data: <&#248;W[S&#247;           > F8 57 5B 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A678D0EEC0, 16 bytes long.
 Data: <&#216;W[S&#247;           > D8 57 5B 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001A678D0E6F0, 16 bytes long.
 Data: <P [S&#247;           > 50 04 5B 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001A678D0E2E0, 16 bytes long.
 Data: <0 [S&#247;           > 30 04 5B 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001A678D0E790, 16 bytes long.
 Data: <&#224; [S&#247;           > E0 02 5B 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001A678D0EBF0, 16 bytes long.
 Data: <  [S&#247;           > 10 04 5B 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001A678D0E880, 16 bytes long.
 Data: <p [S&#247;           > 70 04 5B 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000001A678D0EAB0, 16 bytes long.
 Data: < &#192;YS&#247;           > 18 C0 59 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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