Task 38681556

Name test_387-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND2858_0
Workunit 31623217
Created 27 Oct 2026, 4:26:29 UTC
Sent 27 Oct 2026, 4:26:33 UTC
Report deadline 1 Nov 2026, 4:26:33 UTC
Received 27 Oct 2026, 5:52:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 562809
Run time 1 hours 13 min 30 sec
CPU time 1 hours 8 min 29 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,255.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 674.64 MB
Peak swap size 5.32 GB
Peak disk usage 3.89 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:41:04 (12060): wrapper (7.9.26016): starting
22:41:04 (12060): 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
22:41:07 (12060): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:41:07 (12060): 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\2\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\2\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
23:51:44 (12060): C:/Windows/system32/cmd.exe exited; CPU time 4109.531250
23:51:44 (12060): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 48936705 bytes.
Dumping objects ->
{3835249} normal block at 0x000001DB335E9FA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001DB335EA010, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000001DB335E9980, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835216} normal block at 0x000001DB335E94B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000001DB335E9910, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835174} normal block at 0x000001DB334DB740, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x000001DB319E2790, 235 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) : {3835160} normal block at 0x000001DB319D6440, 8 bytes long.
 Data: <  &#154;1&#219;   > 00 00 9A 31 DB 01 00 00 
{3834553} normal block at 0x000001DB319E1BB0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000001DB319D62B0, 8 bytes long.
 Data: <  \3&#219;   > 00 88 5C 33 DB 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001DB319DFD90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DB319C5AF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000001DB319E1320, 16 bytes long.
 Data: < 2&#158;1&#219;           > 98 32 9E 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DB319E12D0, 16 bytes long.
 Data: <p2&#158;1&#219;           > 70 32 9E 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DB319DD020, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000001DB319E1AF0, 16 bytes long.
 Data: <H2&#158;1&#219;           > 48 32 9E 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DB319E1230, 16 bytes long.
 Data: < 2&#158;1&#219;           > 20 32 9E 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DB319E1500, 16 bytes long.
 Data: <&#248;1&#158;1&#219;           > F8 31 9E 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DB319E1820, 16 bytes long.
 Data: <&#208;1&#158;1&#219;           > D0 31 9E 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DB319DB2F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000001DB319E14B0, 16 bytes long.
 Data: < Z&#156;1&#219;           > 88 5A 9C 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DB319DC4E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000001DB319E11E0, 16 bytes long.
 Data: <`Z&#156;1&#219;           > 60 5A 9C 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DB319E0F10, 16 bytes long.
 Data: <8Z&#156;1&#219;           > 38 5A 9C 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DB319E1370, 16 bytes long.
 Data: < Z&#156;1&#219;           > 10 5A 9C 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DB319E15F0, 16 bytes long.
 Data: <&#232;Y&#156;1&#219;           > E8 59 9C 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DB319E0D30, 16 bytes long.
 Data: <&#192;Y&#156;1&#219;           > C0 59 9C 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DB319E1140, 16 bytes long.
 Data: < Y&#156;1&#219;           > 98 59 9C 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DB319DC300, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000001DB319E10A0, 16 bytes long.
 Data: <pY&#156;1&#219;           > 70 59 9C 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DB319C5970, 320 bytes long.
 Data: <&#160; &#158;1&#219;    &#195; 1&#219;   > A0 10 9E 31 DB 01 00 00 00 C3 9D 31 DB 01 00 00 
{267} normal block at 0x000001DB319E0FB0, 16 bytes long.
 Data: <&#176;1&#158;1&#219;           > B0 31 9E 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DB319E13C0, 16 bytes long.
 Data: < 1&#158;1&#219;           > 88 31 9E 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DB319DC420, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000001DB319E0E20, 16 bytes long.
 Data: <`1&#158;1&#219;           > 60 31 9E 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DB319DCCC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000001DB319E1AA0, 16 bytes long.
 Data: <&#168;0&#158;1&#219;           > A8 30 9E 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DB319E1A00, 16 bytes long.
 Data: < 0&#158;1&#219;           > 80 30 9E 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DB319E0F60, 16 bytes long.
 Data: <X0&#158;1&#219;           > 58 30 9E 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DB319E0CE0, 16 bytes long.
 Data: <00&#158;1&#219;           > 30 30 9E 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DB319E1190, 16 bytes long.
 Data: < 0&#158;1&#219;           > 08 30 9E 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DB319E1050, 16 bytes long.
 Data: <&#224;/&#158;1&#219;           > E0 2F 9E 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DB319E0D80, 16 bytes long.
 Data: <`&#179; 1&#219;           > 60 B3 9D 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DB319DB360, 40 bytes long.
 Data: <  &#158;1&#219;   @&#183;M3&#219;   > 80 0D 9E 31 DB 01 00 00 40 B7 4D 33 DB 01 00 00 
{253} normal block at 0x000001DB319E1460, 16 bytes long.
 Data: <&#192;/&#158;1&#219;           > C0 2F 9E 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001DB319E1410, 16 bytes long.
 Data: < /&#158;1&#219;           > 98 2F 9E 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001DB319DC9C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000001DB319E0C90, 16 bytes long.
 Data: <p/&#158;1&#219;           > 70 2F 9E 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001DB319E2F70, 992 bytes long.
 Data: <  &#158;1&#219;   &#192;&#201; 1&#219;   > 90 0C 9E 31 DB 01 00 00 C0 C9 9D 31 DB 01 00 00 
{85} normal block at 0x000001DB319DCD80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000001DB319D6260, 16 bytes long.
 Data: < &#182; 1&#219;           > 00 B6 9D 31 DB 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001DB319DB600, 40 bytes long.
 Data: <`b 1&#219;    &#205; 1&#219;   > 60 62 9D 31 DB 01 00 00 80 CD 9D 31 DB 01 00 00 
{62} normal block at 0x000001DB319D6A30, 16 bytes long.
 Data: < &#234;&&#243;&#247;           > 80 EA 26 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DB319D6A80, 16 bytes long.
 Data: <@&#233;&&#243;&#247;           > 40 E9 26 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DB319D6990, 16 bytes long.
 Data: <&#248;W#&#243;&#247;           > F8 57 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DB319D7020, 16 bytes long.
 Data: <&#216;W#&#243;&#247;           > D8 57 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DB319D6F30, 16 bytes long.
 Data: <P #&#243;&#247;           > 50 04 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DB319D6760, 16 bytes long.
 Data: <0 #&#243;&#247;           > 30 04 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001DB319D6EE0, 16 bytes long.
 Data: <&#224; #&#243;&#247;           > E0 02 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001DB319D6E40, 16 bytes long.
 Data: <  #&#243;&#247;           > 10 04 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001DB319D6FD0, 16 bytes long.
 Data: <p #&#243;&#247;           > 70 04 23 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001DB319D6DA0, 16 bytes long.
 Data: < &#192;!&#243;&#247;           > 18 C0 21 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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