Task 38699579

Name test_854-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND0561_0
Workunit 31639968
Created 4 Nov 2026, 18:09:10 UTC
Sent 4 Nov 2026, 18:09:16 UTC
Report deadline 9 Nov 2026, 18:09:16 UTC
Received 6 Nov 2026, 10:29:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 655011
Run time 1 hours 17 min 53 sec
CPU time 1 hours 11 min 45 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,990.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 651.69 MB
Peak swap size 2.32 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:12:50 (12976): wrapper (7.9.26016): starting
10:12:50 (12976): 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
10:12:53 (12976): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:12:53 (12976): 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
11:28:07 (12976): C:/Windows/system32/cmd.exe exited; CPU time 4305.515625
11:28:07 (12976): 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: 51458901 bytes.
Dumping objects ->
{3835177} normal block at 0x0000013FB687DAE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x0000013FB687D220, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x0000013FB4E32840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835144} normal block at 0x0000013FB4E32E60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x0000013FB4E327D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835102} normal block at 0x0000013FB68C6200, 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) : {3835089} normal block at 0x0000013FB4E275A0, 8 bytes long.
 Data: <  k&#182;?   > 00 00 6B B6 3F 01 00 00 
{3833945} normal block at 0x0000013FB4E26F60, 8 bytes long.
 Data: <&#240;&#167;&#225;&#180;?   > F0 A7 E1 B4 3F 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000013FB4E1C440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013FB4E1C7B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000013FB4E354E0, 16 bytes long.
 Data: < c&#227;&#180;?           > 18 63 E3 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013FB4E35AD0, 16 bytes long.
 Data: <&#240;b&#227;&#180;?           > F0 62 E3 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013FB4E2DB30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000013FB4E353A0, 16 bytes long.
 Data: <&#200;b&#227;&#180;?           > C8 62 E3 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013FB4E35DA0, 16 bytes long.
 Data: <&#160;b&#227;&#180;?           > A0 62 E3 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013FB4E358A0, 16 bytes long.
 Data: <xb&#227;&#180;?           > 78 62 E3 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013FB4E35800, 16 bytes long.
 Data: <Pb&#227;&#180;?           > 50 62 E3 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013FB4E32990, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000013FB4E35A30, 16 bytes long.
 Data: <(&#180;&#225;&#180;?           > 28 B4 E1 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013FB4E2DE90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000013FB4E355D0, 16 bytes long.
 Data: < &#180;&#225;&#180;?           > 00 B4 E1 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013FB4E35D50, 16 bytes long.
 Data: <&#216;&#179;&#225;&#180;?           > D8 B3 E1 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013FB4E35B20, 16 bytes long.
 Data: <&#176;&#179;&#225;&#180;?           > B0 B3 E1 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013FB4E35E40, 16 bytes long.
 Data: < &#179;&#225;&#180;?           > 88 B3 E1 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013FB4E35170, 16 bytes long.
 Data: <`&#179;&#225;&#180;?           > 60 B3 E1 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013FB4E35030, 16 bytes long.
 Data: <8&#179;&#225;&#180;?           > 38 B3 E1 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013FB4E2D650, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000013FB4E35260, 16 bytes long.
 Data: < &#179;&#225;&#180;?           > 10 B3 E1 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013FB4E1B310, 320 bytes long.
 Data: <`R&#227;&#180;?   P&#214;&#226;&#180;?   > 60 52 E3 B4 3F 01 00 00 50 D6 E2 B4 3F 01 00 00 
{268} normal block at 0x0000013FB4E352B0, 16 bytes long.
 Data: <0b&#227;&#180;?           > 30 62 E3 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013FB4E35710, 16 bytes long.
 Data: < b&#227;&#180;?           > 08 62 E3 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013FB4E2DDD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000013FB4E35990, 16 bytes long.
 Data: <&#224;a&#227;&#180;?           > E0 61 E3 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013FB4E2DD70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000013FB4E35580, 16 bytes long.
 Data: <(a&#227;&#180;?           > 28 61 E3 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013FB4E35850, 16 bytes long.
 Data: < a&#227;&#180;?           > 00 61 E3 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013FB4E35B70, 16 bytes long.
 Data: <&#216;`&#227;&#180;?           > D8 60 E3 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013FB4E35210, 16 bytes long.
 Data: <&#176;`&#227;&#180;?           > B0 60 E3 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000013FB4E35D00, 16 bytes long.
 Data: < `&#227;&#180;?           > 88 60 E3 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000013FB4E356C0, 16 bytes long.
 Data: <``&#227;&#180;?           > 60 60 E3 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000013FB4E35350, 16 bytes long.
 Data: <&#160;,&#227;&#180;?           > A0 2C E3 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000013FB4E32CA0, 40 bytes long.
 Data: <PS&#227;&#180;?    b&#140;&#182;?   > 50 53 E3 B4 3F 01 00 00 00 62 8C B6 3F 01 00 00 
{254} normal block at 0x0000013FB4E35670, 16 bytes long.
 Data: <@`&#227;&#180;?           > 40 60 E3 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000013FB4E35DF0, 16 bytes long.
 Data: < `&#227;&#180;?           > 18 60 E3 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000013FB4E2D470, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000013FB4E35C60, 16 bytes long.
 Data: <&#240;_&#227;&#180;?           > F0 5F E3 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000013FB4E35FF0, 992 bytes long.
 Data: <`\&#227;&#180;?   p&#212;&#226;&#180;?   > 60 5C E3 B4 3F 01 00 00 70 D4 E2 B4 3F 01 00 00 
{86} normal block at 0x0000013FB4E2D830, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000013FB4E27C30, 16 bytes long.
 Data: <&#176;(&#227;&#180;?           > B0 28 E3 B4 3F 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000013FB4E328B0, 40 bytes long.
 Data: <0|&#226;&#180;?   0&#216;&#226;&#180;?   > 30 7C E2 B4 3F 01 00 00 30 D8 E2 B4 3F 01 00 00 
{63} normal block at 0x0000013FB4E27370, 16 bytes long.
 Data: < &#234;&#214;.&#247;           > 80 EA D6 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013FB4E27960, 16 bytes long.
 Data: <@&#233;&#214;.&#247;           > 40 E9 D6 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000013FB4E27EB0, 16 bytes long.
 Data: <&#248;W&#211;.&#247;           > F8 57 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000013FB4E27460, 16 bytes long.
 Data: <&#216;W&#211;.&#247;           > D8 57 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000013FB4E27550, 16 bytes long.
 Data: <P &#211;.&#247;           > 50 04 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000013FB4E27690, 16 bytes long.
 Data: <0 &#211;.&#247;           > 30 04 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000013FB4E27320, 16 bytes long.
 Data: <&#224; &#211;.&#247;           > E0 02 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000013FB4E27730, 16 bytes long.
 Data: <  &#211;.&#247;           > 10 04 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000013FB4E27500, 16 bytes long.
 Data: <p &#211;.&#247;           > 70 04 D3 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000013FB4E27BE0, 16 bytes long.
 Data: < &#192;&#209;.&#247;           > 18 C0 D1 2E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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