Task 38681930

Name test_455-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND7215_0
Workunit 31623571
Created 27 Oct 2026, 5:54:40 UTC
Sent 27 Oct 2026, 5:54:48 UTC
Report deadline 1 Nov 2026, 5:54:48 UTC
Received 27 Oct 2026, 6:30:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654838
Run time 15 min 22 sec
CPU time 14 min 39 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 732.29 MB
Peak swap size 13.19 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:13:39 (42992): wrapper (7.9.26016): starting
02:13:39 (42992): 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
02:13:40 (42992): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:13:40 (42992): 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
02:28:23 (42992): C:/Windows/system32/cmd.exe exited; CPU time 879.359375
02:28:23 (42992): 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: 21376543 bytes.
Dumping objects ->
{3835501} normal block at 0x0000028786A02D50, 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 0x0000028786A03370, 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 0x0000028786A03060, 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 0x0000028786A03300, 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 0x0000028786A02F10, 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 0x00000287887AC180, 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 0x00000287869FD1F0, 8 bytes long.
 Data: <  b &#135;   > 00 00 62 88 87 02 00 00 
{3833939} normal block at 0x00000287869FCED0, 8 bytes long.
 Data: <`&#145;&#132; &#135;   > 60 91 84 88 87 02 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x00000287869FDBC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000287869F5C00, 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 0x0000028786A04A20, 16 bytes long.
 Data: < ;&#160;&#134;&#135;           > 18 3B A0 86 87 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028786A04020, 16 bytes long.
 Data: <&#240;:&#160;&#134;&#135;           > F0 3A A0 86 87 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028786A02180, 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 0x0000028786A040C0, 16 bytes long.
 Data: <&#200;:&#160;&#134;&#135;           > C8 3A A0 86 87 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028786A04750, 16 bytes long.
 Data: <&#160;:&#160;&#134;&#135;           > A0 3A A0 86 87 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028786A048E0, 16 bytes long.
 Data: <x:&#160;&#134;&#135;           > 78 3A A0 86 87 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028786A03CB0, 16 bytes long.
 Data: <P:&#160;&#134;&#135;           > 50 3A A0 86 87 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028786A03140, 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 0x0000028786A03D00, 16 bytes long.
 Data: <8&#147;&#159;&#134;&#135;           > 38 93 9F 86 87 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028786A02420, 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 0x0000028786A04930, 16 bytes long.
 Data: < &#147;&#159;&#134;&#135;           > 10 93 9F 86 87 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028786A03F30, 16 bytes long.
 Data: <&#232;&#146;&#159;&#134;&#135;           > E8 92 9F 86 87 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028786A04890, 16 bytes long.
 Data: <&#192;&#146;&#159;&#134;&#135;           > C0 92 9F 86 87 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028786A03E40, 16 bytes long.
 Data: < &#146;&#159;&#134;&#135;           > 98 92 9F 86 87 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028786A044D0, 16 bytes long.
 Data: <p&#146;&#159;&#134;&#135;           > 70 92 9F 86 87 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028786A04480, 16 bytes long.
 Data: <H&#146;&#159;&#134;&#135;           > 48 92 9F 86 87 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028786A01D60, 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 0x0000028786A049D0, 16 bytes long.
 Data: < &#146;&#159;&#134;&#135;           > 20 92 9F 86 87 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000287869F9220, 320 bytes long.
 Data: <&#208;I&#160;&#134;&#135;   ` &#160;&#134;&#135;   > D0 49 A0 86 87 02 00 00 60 1D A0 86 87 02 00 00 
{265} normal block at 0x0000028786A043E0, 16 bytes long.
 Data: <0:&#160;&#134;&#135;           > 30 3A A0 86 87 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028786A03DF0, 16 bytes long.
 Data: < :&#160;&#134;&#135;           > 08 3A A0 86 87 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028786A01F40, 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 0x0000028786A03DA0, 16 bytes long.
 Data: <&#224;9&#160;&#134;&#135;           > E0 39 A0 86 87 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028786A01B80, 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 0x0000028786A04070, 16 bytes long.
 Data: <(9&#160;&#134;&#135;           > 28 39 A0 86 87 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028786A04390, 16 bytes long.
 Data: < 9&#160;&#134;&#135;           > 00 39 A0 86 87 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028786A04A70, 16 bytes long.
 Data: <&#216;8&#160;&#134;&#135;           > D8 38 A0 86 87 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028786A041B0, 16 bytes long.
 Data: <&#176;8&#160;&#134;&#135;           > B0 38 A0 86 87 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000287869FCCA0, 16 bytes long.
 Data: < 8&#160;&#134;&#135;           > 88 38 A0 86 87 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000287869FCAC0, 16 bytes long.
 Data: <`8&#160;&#134;&#135;           > 60 38 A0 86 87 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000287869FC980, 16 bytes long.
 Data: <&#208;0&#160;&#134;&#135;           > D0 30 A0 86 87 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000028786A030D0, 40 bytes long.
 Data: < &#201;&#159;&#134;&#135;    &#193;z &#135;   > 80 C9 9F 86 87 02 00 00 80 C1 7A 88 87 02 00 00 
{251} normal block at 0x00000287869FC930, 16 bytes long.
 Data: <@8&#160;&#134;&#135;           > 40 38 A0 86 87 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000287869FD740, 16 bytes long.
 Data: < 8&#160;&#134;&#135;           > 18 38 A0 86 87 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000028786A02060, 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 0x00000287869FD830, 16 bytes long.
 Data: <&#240;7&#160;&#134;&#135;           > F0 37 A0 86 87 02 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x0000028786A037F0, 992 bytes long.
 Data: <0&#216;&#159;&#134;&#135;   ` &#160;&#134;&#135;   > 30 D8 9F 86 87 02 00 00 60 20 A0 86 87 02 00 00 
{83} normal block at 0x0000028786A022A0, 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 0x00000287869FCDE0, 16 bytes long.
 Data: <p&#138;&#158;&#134;&#135;           > 70 8A 9E 86 87 02 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x00000287869E8A70, 40 bytes long.
 Data: <&#224;&#205;&#159;&#134;&#135;   &#160;"&#160;&#134;&#135;   > E0 CD 9F 86 87 02 00 00 A0 22 A0 86 87 02 00 00 
{60} normal block at 0x00000287869FCC50, 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 0x00000287869FD650, 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 0x00000287869FD4C0, 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 0x00000287869FCE80, 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 0x00000287869FCE30, 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 0x00000287869FD600, 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 0x00000287869FD5B0, 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 0x00000287869FD470, 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 0x00000287869FCD40, 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 0x00000287869FCB60, 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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