Task 38681500

Name test_97-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND5737_0
Workunit 31623164
Created 27 Oct 2026, 4:13:53 UTC
Sent 27 Oct 2026, 4:13:58 UTC
Report deadline 1 Nov 2026, 4:13:58 UTC
Received 27 Oct 2026, 4:58:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625376
Run time 33 min 28 sec
CPU time 32 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,184.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.22 MB
Peak swap size 3.54 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:25:13 (9668): wrapper (7.9.26016): starting
12:25:13 (9668): 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
12:25:15 (9668): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:25:15 (9668): 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 'D:\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 'D:\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
12:57:42 (9668): C:/Windows/system32/cmd.exe exited; CPU time 1924.359375
12:57:42 (9668): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 25343025 bytes.
Dumping objects ->
{3835056} normal block at 0x000002D6216A3B30, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835045} normal block at 0x000002D6216A3C10, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835034} normal block at 0x000002D6216A4070, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835023} normal block at 0x000002D6216A4000, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835012} normal block at 0x000002D61FC3D040, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3834981} normal block at 0x000002D6216DCD60, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3834970} normal block at 0x000002D61FC3B810, 200 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) : {3834967} normal block at 0x000002D61FC38890, 8 bytes long.
 Data: <  &#132;!&#214;   > 00 00 84 21 D6 02 00 00 
{3834466} normal block at 0x000002D61FC3AC60, 200 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 0x000002D61FC38200, 8 bytes long.
 Data: <&#224;&#209;&#200; &#214;   > E0 D1 C8 1F D6 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000002D61FC43AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D61FC25B00, 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 0x000002D61FC45580, 16 bytes long.
 Data: < [&#196; &#214;           > 98 5B C4 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D61FC45350, 16 bytes long.
 Data: <p[&#196; &#214;           > 70 5B C4 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D61FC3EF40, 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 0x000002D61FC452B0, 16 bytes long.
 Data: <H[&#196; &#214;           > 48 5B C4 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D61FC45530, 16 bytes long.
 Data: < [&#196; &#214;           > 20 5B C4 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D61FC454E0, 16 bytes long.
 Data: <&#248;Z&#196; &#214;           > F8 5A C4 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D61FC45490, 16 bytes long.
 Data: <&#208;Z&#196; &#214;           > D0 5A C4 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D61FC3D0B0, 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 0x000002D61FC45440, 16 bytes long.
 Data: < Z&#194; &#214;           > 98 5A C2 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D61FC3FAE0, 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 0x000002D61FC45260, 16 bytes long.
 Data: <pZ&#194; &#214;           > 70 5A C2 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D61FC44D10, 16 bytes long.
 Data: <HZ&#194; &#214;           > 48 5A C2 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D61FC453A0, 16 bytes long.
 Data: < Z&#194; &#214;           > 20 5A C2 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D61FC455D0, 16 bytes long.
 Data: <&#248;Y&#194; &#214;           > F8 59 C2 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D61FC449A0, 16 bytes long.
 Data: <&#208;Y&#194; &#214;           > D0 59 C2 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D61FC45300, 16 bytes long.
 Data: <&#168;Y&#194; &#214;           > A8 59 C2 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D61FC3EE80, 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 0x000002D61FC45670, 16 bytes long.
 Data: < Y&#194; &#214;           > 80 59 C2 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D61FC25980, 320 bytes long.
 Data: <pV&#196; &#214;    &#238;&#195; &#214;   > 70 56 C4 1F D6 02 00 00 80 EE C3 1F D6 02 00 00 
{267} normal block at 0x000002D61FC45030, 16 bytes long.
 Data: <&#176;Z&#196; &#214;           > B0 5A C4 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D61FC44B80, 16 bytes long.
 Data: < Z&#196; &#214;           > 88 5A C4 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D61FC3FC60, 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 0x000002D61FC44EF0, 16 bytes long.
 Data: <`Z&#196; &#214;           > 60 5A C4 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D61FC3FC00, 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 0x000002D61FC45620, 16 bytes long.
 Data: <&#168;Y&#196; &#214;           > A8 59 C4 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D61FC45210, 16 bytes long.
 Data: < Y&#196; &#214;           > 80 59 C4 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D61FC45800, 16 bytes long.
 Data: <XY&#196; &#214;           > 58 59 C4 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D61FC453F0, 16 bytes long.
 Data: <0Y&#196; &#214;           > 30 59 C4 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002D61FC44E50, 16 bytes long.
 Data: < Y&#196; &#214;           > 08 59 C4 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002D61FC44B30, 16 bytes long.
 Data: <&#224;X&#196; &#214;           > E0 58 C4 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002D61FC45170, 16 bytes long.
 Data: <&#240;&#206;&#195; &#214;           > F0 CE C3 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002D61FC3CEF0, 40 bytes long.
 Data: <pQ&#196; &#214;   `&#205;m!&#214;   > 70 51 C4 1F D6 02 00 00 60 CD 6D 21 D6 02 00 00 
{253} normal block at 0x000002D61FC450D0, 16 bytes long.
 Data: <&#192;X&#196; &#214;           > C0 58 C4 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002D61FC457B0, 16 bytes long.
 Data: < X&#196; &#214;           > 98 58 C4 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002D61FC3FBA0, 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 0x000002D61FC45080, 16 bytes long.
 Data: <pX&#196; &#214;           > 70 58 C4 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000002D61FC45870, 992 bytes long.
 Data: < P&#196; &#214;   &#160;&#251;&#195; &#214;   > 80 50 C4 1F D6 02 00 00 A0 FB C3 1F D6 02 00 00 
{85} normal block at 0x000002D61FC3FB40, 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 0x000002D61FC38250, 16 bytes long.
 Data: <&#192;&#204;&#195; &#214;           > C0 CC C3 1F D6 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002D61FC3CCC0, 40 bytes long.
 Data: <P&#130;&#195; &#214;   @&#251;&#195; &#214;   > 50 82 C3 1F D6 02 00 00 40 FB C3 1F D6 02 00 00 
{62} normal block at 0x000002D61FC38430, 16 bytes long.
 Data: < &#234;~&#192;&#247;           > 80 EA 7E C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D61FC38A20, 16 bytes long.
 Data: <@&#233;~&#192;&#247;           > 40 E9 7E C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002D61FC381B0, 16 bytes long.
 Data: <&#248;W{&#192;&#247;           > F8 57 7B C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002D61FC386B0, 16 bytes long.
 Data: <&#216;W{&#192;&#247;           > D8 57 7B C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002D61FC38CF0, 16 bytes long.
 Data: <P {&#192;&#247;           > 50 04 7B C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002D61FC37F80, 16 bytes long.
 Data: <0 {&#192;&#247;           > 30 04 7B C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002D61FC38390, 16 bytes long.
 Data: <&#224; {&#192;&#247;           > E0 02 7B C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002D61FC38340, 16 bytes long.
 Data: <  {&#192;&#247;           > 10 04 7B C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002D61FC38110, 16 bytes long.
 Data: <p {&#192;&#247;           > 70 04 7B C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002D61FC38840, 16 bytes long.
 Data: < &#192;y&#192;&#247;           > 18 C0 79 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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