Task 38672407

Name test_966-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND8701_0
Workunit 31614551
Created 25 Oct 2026, 23:20:05 UTC
Sent 25 Oct 2026, 23:20:07 UTC
Report deadline 30 Oct 2026, 23:20:07 UTC
Received 26 Oct 2026, 2:01:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648022
Run time 32 min 34 sec
CPU time 30 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 18,986.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 804.57 MB
Peak swap size 10.00 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:46:00 (36568): wrapper (7.9.26016): starting
02:46:00 (36568): 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
02:46:01 (36568): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:46:01 (36568): 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
03:18:18 (36568): C:/Windows/system32/cmd.exe exited; CPU time 1859.781250
03:18:18 (36568): 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: 55541465 bytes.
Dumping objects ->
{3835491} normal block at 0x0000018EE8DDE030, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000018EE8DDE500, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x0000018EE8DDDE00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835458} normal block at 0x0000018EE7084F30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835447} normal block at 0x0000018EE7084EC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835416} normal block at 0x0000018EE8E2BBB0, 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) : {3835403} normal block at 0x0000018EE707DFB0, 8 bytes long.
 Data: <   &#231;&#142;   > 00 00 05 E7 8E 01 00 00 
{3833963} normal block at 0x0000018EE707E370, 8 bytes long.
 Data: <&#208;F &#231;&#142;   > D0 46 08 E7 8E 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000018EE7081680, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018EE70761C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000018EE7086720, 16 bytes long.
 Data: <&#248;k &#231;&#142;           > F8 6B 08 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018EE7085AA0, 16 bytes long.
 Data: <&#208;k &#231;&#142;           > D0 6B 08 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018EE707F9F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000018EE7085A00, 16 bytes long.
 Data: <&#168;k &#231;&#142;           > A8 6B 08 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018EE7086040, 16 bytes long.
 Data: < k &#231;&#142;           > 80 6B 08 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018EE7085FA0, 16 bytes long.
 Data: <Xk &#231;&#142;           > 58 6B 08 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018EE70866D0, 16 bytes long.
 Data: <0k &#231;&#142;           > 30 6B 08 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018EE7085240, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000018EE7085910, 16 bytes long.
 Data: <&#232;&#239; &#231;&#142;           > E8 EF 06 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018EE707FF30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000018EE7085BE0, 16 bytes long.
 Data: <&#192;&#239; &#231;&#142;           > C0 EF 06 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018EE7085B90, 16 bytes long.
 Data: < &#239; &#231;&#142;           > 98 EF 06 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018EE7085F50, 16 bytes long.
 Data: <p&#239; &#231;&#142;           > 70 EF 06 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018EE70865E0, 16 bytes long.
 Data: <H&#239; &#231;&#142;           > 48 EF 06 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018EE7085A50, 16 bytes long.
 Data: < &#239; &#231;&#142;           > 20 EF 06 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018EE7085C80, 16 bytes long.
 Data: <&#248;&#238; &#231;&#142;           > F8 EE 06 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018EE707F990, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000018EE7086770, 16 bytes long.
 Data: <&#208;&#238; &#231;&#142;           > D0 EE 06 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018EE706EED0, 320 bytes long.
 Data: <pg &#231;&#142;    &#249; &#231;&#142;   > 70 67 08 E7 8E 01 00 00 90 F9 07 E7 8E 01 00 00 
{277} normal block at 0x0000018EE7086590, 16 bytes long.
 Data: < k &#231;&#142;           > 10 6B 08 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018EE7086630, 16 bytes long.
 Data: <&#232;j &#231;&#142;           > E8 6A 08 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018EE707F8D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000018EE70864F0, 16 bytes long.
 Data: <&#192;j &#231;&#142;           > C0 6A 08 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018EE707FB70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000018EE70864A0, 16 bytes long.
 Data: < j &#231;&#142;           > 08 6A 08 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018EE7085C30, 16 bytes long.
 Data: <&#224;i &#231;&#142;           > E0 69 08 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018EE7086540, 16 bytes long.
 Data: <&#184;i &#231;&#142;           > B8 69 08 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018EE7086130, 16 bytes long.
 Data: < i &#231;&#142;           > 90 69 08 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018EE70862C0, 16 bytes long.
 Data: <hi &#231;&#142;           > 68 69 08 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018EE7086400, 16 bytes long.
 Data: <@i &#231;&#142;           > 40 69 08 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018EE7086450, 16 bytes long.
 Data: < P &#231;&#142;           > 80 50 08 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018EE7085080, 40 bytes long.
 Data: <Pd &#231;&#142;   &#176;&#187;&#226;&#232;&#142;   > 50 64 08 E7 8E 01 00 00 B0 BB E2 E8 8E 01 00 00 
{263} normal block at 0x0000018EE7086360, 16 bytes long.
 Data: < i &#231;&#142;           > 20 69 08 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018EE7085F00, 16 bytes long.
 Data: <&#248;h &#231;&#142;           > F8 68 08 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018EE707F2D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000018EE7086810, 16 bytes long.
 Data: <&#208;h &#231;&#142;           > D0 68 08 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018EE70868D0, 992 bytes long.
 Data: < h &#231;&#142;   &#208;&#242; &#231;&#142;   > 10 68 08 E7 8E 01 00 00 D0 F2 07 E7 8E 01 00 00 
{95} normal block at 0x0000018EE707FE10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000018EE707D470, 16 bytes long.
 Data: < P &#231;&#142;           > 10 50 08 E7 8E 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000018EE7085010, 40 bytes long.
 Data: <p&#212; &#231;&#142;    &#254; &#231;&#142;   > 70 D4 07 E7 8E 01 00 00 10 FE 07 E7 8E 01 00 00 
{72} normal block at 0x0000018EE707E190, 16 bytes long.
 Data: < &#234;&#249;P&#246;           > 80 EA F9 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018EE707D740, 16 bytes long.
 Data: <@&#233;&#249;P&#246;           > 40 E9 F9 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018EE707D600, 16 bytes long.
 Data: <&#248;W&#246;P&#246;           > F8 57 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018EE707DB50, 16 bytes long.
 Data: <&#216;W&#246;P&#246;           > D8 57 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018EE707E140, 16 bytes long.
 Data: <P &#246;P&#246;           > 50 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018EE707D6A0, 16 bytes long.
 Data: <0 &#246;P&#246;           > 30 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018EE707D5B0, 16 bytes long.
 Data: <&#224; &#246;P&#246;           > E0 02 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018EE707E1E0, 16 bytes long.
 Data: <  &#246;P&#246;           > 10 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018EE707D560, 16 bytes long.
 Data: <p &#246;P&#246;           > 70 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018EE707DC40, 16 bytes long.
 Data: < &#192;&#244;P&#246;           > 18 C0 F4 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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