Task 38687164

Name test_676-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND3088_0
Workunit 31628565
Created 28 Oct 2026, 6:21:38 UTC
Sent 28 Oct 2026, 6:21:43 UTC
Report deadline 2 Nov 2026, 6:21:43 UTC
Received 28 Oct 2026, 7:02:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638382
Run time 33 min 51 sec
CPU time 31 min 3 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,380.25 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 671.76 MB
Peak swap size 5.24 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:29:10 (7688): wrapper (7.9.26016): starting
01:29:10 (7688): 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
01:29:12 (7688): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:29:12 (7688): 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
02:01:43 (7688): C:/Windows/system32/cmd.exe exited; CPU time 1863.078125
02:01:43 (7688): 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: 28571237 bytes.
Dumping objects ->
{3835236} normal block at 0x0000018FFBE734F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000018FFBE73410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000018FFBE733A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x0000018FFBE732C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000018FFBE736B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x0000018FFDB3AE70, 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) : {3835148} normal block at 0x0000018FFBE6BDE0, 8 bytes long.
 Data: <  5&#252;    > 00 00 35 FC 8F 01 00 00 
{3833953} normal block at 0x0000018FFBE6BB10, 8 bytes long.
 Data: <pb&#178;&#253;    > 70 62 B2 FD 8F 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000018FFBE70130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018FFBE65F80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000018FFBE73A20, 16 bytes long.
 Data: <hP&#231;&#251;            > 68 50 E7 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018FFBE73F20, 16 bytes long.
 Data: <@P&#231;&#251;            > 40 50 E7 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018FFBE6E280, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000018FFBE739D0, 16 bytes long.
 Data: < P&#231;&#251;            > 18 50 E7 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018FFBE742E0, 16 bytes long.
 Data: <&#240;O&#231;&#251;            > F0 4F E7 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018FFBE74560, 16 bytes long.
 Data: <&#200;O&#231;&#251;            > C8 4F E7 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018FFBE74600, 16 bytes long.
 Data: <&#160;O&#231;&#251;            > A0 4F E7 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018FFBE73250, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000018FFBE74830, 16 bytes long.
 Data: <H&#246;&#229;&#251;            > 48 F6 E5 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018FFBE6DD40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000018FFBE74240, 16 bytes long.
 Data: < &#246;&#229;&#251;            > 20 F6 E5 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018FFBE74510, 16 bytes long.
 Data: <&#248;&#245;&#229;&#251;            > F8 F5 E5 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018FFBE740B0, 16 bytes long.
 Data: <&#208;&#245;&#229;&#251;            > D0 F5 E5 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018FFBE74290, 16 bytes long.
 Data: <&#168;&#245;&#229;&#251;            > A8 F5 E5 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018FFBE744C0, 16 bytes long.
 Data: < &#245;&#229;&#251;            > 80 F5 E5 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018FFBE745B0, 16 bytes long.
 Data: <X&#245;&#229;&#251;            > 58 F5 E5 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018FFBE6DB60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000018FFBE74790, 16 bytes long.
 Data: <0&#245;&#229;&#251;            > 30 F5 E5 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018FFBE5F530, 320 bytes long.
 Data: < G&#231;&#251;    `&#219;&#230;&#251;    > 90 47 E7 FB 8F 01 00 00 60 DB E6 FB 8F 01 00 00 
{272} normal block at 0x0000018FFBE74420, 16 bytes long.
 Data: < O&#231;&#251;            > 80 4F E7 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018FFBE73980, 16 bytes long.
 Data: <XO&#231;&#251;            > 58 4F E7 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018FFBE6DB00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000018FFBE74330, 16 bytes long.
 Data: <0O&#231;&#251;            > 30 4F E7 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018FFBE6E400, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000018FFBE747E0, 16 bytes long.
 Data: <xN&#231;&#251;            > 78 4E E7 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018FFBE74380, 16 bytes long.
 Data: <PN&#231;&#251;            > 50 4E E7 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018FFBE746F0, 16 bytes long.
 Data: <(N&#231;&#251;            > 28 4E E7 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018FFBE73D40, 16 bytes long.
 Data: < N&#231;&#251;            > 00 4E E7 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018FFBE741F0, 16 bytes long.
 Data: <&#216;M&#231;&#251;            > D8 4D E7 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018FFBE741A0, 16 bytes long.
 Data: <&#176;M&#231;&#251;            > B0 4D E7 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018FFBE74740, 16 bytes long.
 Data: < 7&#231;&#251;            > 90 37 E7 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018FFBE73790, 40 bytes long.
 Data: <@G&#231;&#251;    p&#174;&#179;&#253;    > 40 47 E7 FB 8F 01 00 00 70 AE B3 FD 8F 01 00 00 
{258} normal block at 0x0000018FFBE74470, 16 bytes long.
 Data: < M&#231;&#251;            > 90 4D E7 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018FFBE73CF0, 16 bytes long.
 Data: <hM&#231;&#251;            > 68 4D E7 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018FFBE6DE60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000018FFBE73E30, 16 bytes long.
 Data: <@M&#231;&#251;            > 40 4D E7 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000018FFBE74D40, 992 bytes long.
 Data: <0>&#231;&#251;    `&#222;&#230;&#251;    > 30 3E E7 FB 8F 01 00 00 60 DE E6 FB 8F 01 00 00 
{90} normal block at 0x0000018FFBE6E220, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000018FFBE6C380, 16 bytes long.
 Data: <&#192;&#241;&#229;&#251;            > C0 F1 E5 FB 8F 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000018FFBE5F1C0, 40 bytes long.
 Data: < &#195;&#230;&#251;     &#226;&#230;&#251;    > 80 C3 E6 FB 8F 01 00 00 20 E2 E6 FB 8F 01 00 00 
{67} normal block at 0x0000018FFBE6BA70, 16 bytes long.
 Data: < &#234;Ka&#246;           > 80 EA 4B 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018FFBE6C4C0, 16 bytes long.
 Data: <@&#233;Ka&#246;           > 40 E9 4B 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018FFBE6BC50, 16 bytes long.
 Data: <&#248;WHa&#246;           > F8 57 48 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018FFBE6C010, 16 bytes long.
 Data: <&#216;WHa&#246;           > D8 57 48 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018FFBE6C470, 16 bytes long.
 Data: <P Ha&#246;           > 50 04 48 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018FFBE6C510, 16 bytes long.
 Data: <0 Ha&#246;           > 30 04 48 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018FFBE6C5B0, 16 bytes long.
 Data: <&#224; Ha&#246;           > E0 02 48 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018FFBE6C1F0, 16 bytes long.
 Data: <  Ha&#246;           > 10 04 48 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018FFBE6C560, 16 bytes long.
 Data: <p Ha&#246;           > 70 04 48 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018FFBE6C240, 16 bytes long.
 Data: < &#192;Fa&#246;           > 18 C0 46 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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