Task 38655292

Name test_345-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND2280_1
Workunit 31597908
Created 24 Oct 2026, 9:22:39 UTC
Sent 24 Oct 2026, 9:22:48 UTC
Report deadline 29 Oct 2026, 9:22:48 UTC
Received 24 Oct 2026, 13:36:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550227
Run time 1 hours 26 min 3 sec
CPU time 1 hours 15 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,806.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.77 MB
Peak swap size 5.24 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:10:41 (9044): wrapper (7.9.26016): starting
05:10:41 (9044): 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
05:10:44 (9044): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:10:44 (9044): 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\6\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\6\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
06:35:10 (9044): C:/Windows/system32/cmd.exe exited; CPU time 4553.968750
06:35:10 (9044): 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: 69699289 bytes.
Dumping objects ->
{3835221} normal block at 0x000002A27D1A0ED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000002A27D1A0DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000002A27D1A1100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835188} normal block at 0x000002A27D1A1250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x000002A27D1A0B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835146} normal block at 0x000002A27D24B870, 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) : {3835133} normal block at 0x000002A27B655A30, 8 bytes long.
 Data: <  c{&#162;   > 00 00 63 7B A2 02 00 00 
{3833949} normal block at 0x000002A27B655AD0, 8 bytes long.
 Data: <&#224;&#250;#}&#162;   > E0 FA 23 7D A2 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002A27B660240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A27B646120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002A27B661870, 16 bytes long.
 Data: <H3f{&#162;           > 48 33 66 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A27B661820, 16 bytes long.
 Data: < 3f{&#162;           > 20 33 66 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A27B65C780, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002A27B661230, 16 bytes long.
 Data: <&#248;2f{&#162;           > F8 32 66 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A27B661AA0, 16 bytes long.
 Data: <&#208;2f{&#162;           > D0 32 66 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A27B6618C0, 16 bytes long.
 Data: <&#168;2f{&#162;           > A8 32 66 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A27B661140, 16 bytes long.
 Data: < 2f{&#162;           > 80 32 66 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A27B65AAF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002A27B661370, 16 bytes long.
 Data: <X&#188;e{&#162;           > 58 BC 65 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A27B65C2A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002A27B661780, 16 bytes long.
 Data: <0&#188;e{&#162;           > 30 BC 65 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A27B661F50, 16 bytes long.
 Data: < &#188;e{&#162;           > 08 BC 65 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A27B661190, 16 bytes long.
 Data: <&#224;&#187;e{&#162;           > E0 BB 65 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A27B661F00, 16 bytes long.
 Data: <&#184;&#187;e{&#162;           > B8 BB 65 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A27B661730, 16 bytes long.
 Data: < &#187;e{&#162;           > 90 BB 65 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A27B6615F0, 16 bytes long.
 Data: <h&#187;e{&#162;           > 68 BB 65 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A27B65C600, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{272} normal block at 0x000002A27B661410, 16 bytes long.
 Data: <@&#187;e{&#162;           > 40 BB 65 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A27B65BB40, 320 bytes long.
 Data: <  f{&#162;    &#198;e{&#162;   > 10 14 66 7B A2 02 00 00 00 C6 65 7B A2 02 00 00 
{270} normal block at 0x000002A27B661C30, 16 bytes long.
 Data: <`2f{&#162;           > 60 32 66 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A27B6616E0, 16 bytes long.
 Data: <82f{&#162;           > 38 32 66 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A27B65BE20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002A27B661E10, 16 bytes long.
 Data: < 2f{&#162;           > 10 32 66 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A27B65C540, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002A27B661550, 16 bytes long.
 Data: <X1f{&#162;           > 58 31 66 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A27B661FA0, 16 bytes long.
 Data: <01f{&#162;           > 30 31 66 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A27B661A50, 16 bytes long.
 Data: < 1f{&#162;           > 08 31 66 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A27B661D70, 16 bytes long.
 Data: <&#224;0f{&#162;           > E0 30 66 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A27B661A00, 16 bytes long.
 Data: <&#184;0f{&#162;           > B8 30 66 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A27B661050, 16 bytes long.
 Data: < 0f{&#162;           > 90 30 66 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A27B661EB0, 16 bytes long.
 Data: <0&#169;e{&#162;           > 30 A9 65 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A27B65A930, 40 bytes long.
 Data: <&#176; f{&#162;   p&#184;$}&#162;   > B0 1E 66 7B A2 02 00 00 70 B8 24 7D A2 02 00 00 
{256} normal block at 0x000002A27B6610A0, 16 bytes long.
 Data: <p0f{&#162;           > 70 30 66 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A27B6611E0, 16 bytes long.
 Data: <H0f{&#162;           > 48 30 66 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002A27B65C3C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002A27B6619B0, 16 bytes long.
 Data: < 0f{&#162;           > 20 30 66 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002A27B663020, 992 bytes long.
 Data: <&#176; f{&#162;   &#192;&#195;e{&#162;   > B0 19 66 7B A2 02 00 00 C0 C3 65 7B A2 02 00 00 
{88} normal block at 0x000002A27B65C720, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002A27B6564D0, 16 bytes long.
 Data: <@&#172;e{&#162;           > 40 AC 65 7B A2 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002A27B65AC40, 40 bytes long.
 Data: <&#208;de{&#162;    &#199;e{&#162;   > D0 64 65 7B A2 02 00 00 20 C7 65 7B A2 02 00 00 
{65} normal block at 0x000002A27B6559E0, 16 bytes long.
 Data: < &#234;Q&#201;&#247;           > 80 EA 51 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A27B655760, 16 bytes long.
 Data: <@&#233;Q&#201;&#247;           > 40 E9 51 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A27B655B20, 16 bytes long.
 Data: <&#248;WN&#201;&#247;           > F8 57 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A27B656390, 16 bytes long.
 Data: <&#216;WN&#201;&#247;           > D8 57 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A27B655620, 16 bytes long.
 Data: <P N&#201;&#247;           > 50 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A27B655DA0, 16 bytes long.
 Data: <0 N&#201;&#247;           > 30 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A27B655D50, 16 bytes long.
 Data: <&#224; N&#201;&#247;           > E0 02 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002A27B656480, 16 bytes long.
 Data: <  N&#201;&#247;           > 10 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002A27B655B70, 16 bytes long.
 Data: <p N&#201;&#247;           > 70 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002A27B655580, 16 bytes long.
 Data: < &#192;L&#201;&#247;           > 18 C0 4C C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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