Task 38684835

Name test_887-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND6111_0
Workunit 31626336
Created 27 Oct 2026, 18:13:18 UTC
Sent 27 Oct 2026, 18:13:26 UTC
Report deadline 1 Nov 2026, 18:13:26 UTC
Received 27 Oct 2026, 18:40:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622627
Run time 25 min 42 sec
CPU time 23 min 8 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,317.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.50 MB
Peak swap size 9.92 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:14:19 (33668): wrapper (7.9.26016): starting
15:14:19 (33668): 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
15:14:20 (33668): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:14:20 (33668): 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\4\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\4\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
15:39:21 (33668): C:/Windows/system32/cmd.exe exited; CPU time 1388.468750
15:39:21 (33668): 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: 27556171 bytes.
Dumping objects ->
{3835223} normal block at 0x0000020BCCE80D80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000020BCCE81640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x0000020BCCE80990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x0000020BCCE81100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x0000020BCCE80AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x0000020BCCF2B600, 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) : {3835135} normal block at 0x0000020BCB18C8C0, 8 bytes long.
 Data: <  l&#203;    > 00 00 6C CB 0B 02 00 00 
{3833977} normal block at 0x0000020BCB18C910, 8 bytes long.
 Data: < &#232;&#232;&#204;    > 80 E8 E8 CC 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x0000020BCB18E1C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000020BCB186B20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x0000020BCB194A40, 16 bytes long.
 Data: <&#232;U &#203;            > E8 55 19 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000020BCB194400, 16 bytes long.
 Data: <&#192;U &#203;            > C0 55 19 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000020BCB18E860, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x0000020BCB194630, 16 bytes long.
 Data: < U &#203;            > 98 55 19 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000020BCB194C70, 16 bytes long.
 Data: <pU &#203;            > 70 55 19 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020BCB194450, 16 bytes long.
 Data: <HU &#203;            > 48 55 19 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020BCB1948B0, 16 bytes long.
 Data: < U &#203;            > 20 55 19 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020BCB18FC70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x0000020BCB194770, 16 bytes long.
 Data: <&#168;&#252; &#203;            > A8 FC 17 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020BCB18E7A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x0000020BCB1947C0, 16 bytes long.
 Data: < &#252; &#203;            > 80 FC 17 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020BCB194E00, 16 bytes long.
 Data: <X&#252; &#203;            > 58 FC 17 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020BCB194310, 16 bytes long.
 Data: <0&#252; &#203;            > 30 FC 17 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020BCB194860, 16 bytes long.
 Data: < &#252; &#203;            > 08 FC 17 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020BCB1943B0, 16 bytes long.
 Data: <&#224;&#251; &#203;            > E0 FB 17 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020BCB1942C0, 16 bytes long.
 Data: <&#184;&#251; &#203;            > B8 FB 17 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020BCB18EA40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x0000020BCB194360, 16 bytes long.
 Data: < &#251; &#203;            > 90 FB 17 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020BCB17FB90, 320 bytes long.
 Data: <`C &#203;    @&#234; &#203;    > 60 43 19 CB 0B 02 00 00 40 EA 18 CB 0B 02 00 00 
{284} normal block at 0x0000020BCB193FA0, 16 bytes long.
 Data: < U &#203;            > 00 55 19 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020BCB194130, 16 bytes long.
 Data: <&#216;T &#203;            > D8 54 19 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020BCB18F1C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x0000020BCB193F50, 16 bytes long.
 Data: <&#176;T &#203;            > B0 54 19 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020BCB18E5C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x0000020BCB194C20, 16 bytes long.
 Data: <&#248;S &#203;            > F8 53 19 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020BCB194270, 16 bytes long.
 Data: <&#208;S &#203;            > D0 53 19 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020BCB1940E0, 16 bytes long.
 Data: <&#168;S &#203;            > A8 53 19 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020BCB194590, 16 bytes long.
 Data: < S &#203;            > 80 53 19 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020BCB194540, 16 bytes long.
 Data: <XS &#203;            > 58 53 19 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020BCB194900, 16 bytes long.
 Data: <0S &#203;            > 30 53 19 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020BCB193F00, 16 bytes long.
 Data: < &#252; &#203;            > 00 FC 18 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020BCB18FC00, 40 bytes long.
 Data: < ? &#203;     &#182;&#242;&#204;    > 00 3F 19 CB 0B 02 00 00 00 B6 F2 CC 0B 02 00 00 
{270} normal block at 0x0000020BCB194220, 16 bytes long.
 Data: < S &#203;            > 10 53 19 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020BCB1945E0, 16 bytes long.
 Data: <&#232;R &#203;            > E8 52 19 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020BCB18E9E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x0000020BCB194720, 16 bytes long.
 Data: <&#192;R &#203;            > C0 52 19 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020BCB1952C0, 992 bytes long.
 Data: < G &#203;    &#224;&#233; &#203;    > 20 47 19 CB 0B 02 00 00 E0 E9 18 CB 0B 02 00 00 
{102} normal block at 0x0000020BCB18E8C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x0000020BCB18C9B0, 16 bytes long.
 Data: <&#192;&#246; &#203;            > C0 F6 18 CB 0B 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000020BCB18F6C0, 40 bytes long.
 Data: <&#176;&#201; &#203;    &#192;&#232; &#203;    > B0 C9 18 CB 0B 02 00 00 C0 E8 18 CB 0B 02 00 00 
{79} normal block at 0x0000020BCB18CAF0, 16 bytes long.
 Data: < &#234;&#216;}&#246;           > 80 EA D8 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000020BCB18CB90, 16 bytes long.
 Data: <@&#233;&#216;}&#246;           > 40 E9 D8 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000020BCB18CF50, 16 bytes long.
 Data: <&#248;W&#213;}&#246;           > F8 57 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000020BCB18C550, 16 bytes long.
 Data: <&#216;W&#213;}&#246;           > D8 57 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000020BCB18C5F0, 16 bytes long.
 Data: <P &#213;}&#246;           > 50 04 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000020BCB18CD70, 16 bytes long.
 Data: <0 &#213;}&#246;           > 30 04 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020BCB18C0A0, 16 bytes long.
 Data: <&#224; &#213;}&#246;           > E0 02 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020BCB18CAA0, 16 bytes long.
 Data: <  &#213;}&#246;           > 10 04 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020BCB18C410, 16 bytes long.
 Data: <p &#213;}&#246;           > 70 04 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020BCB18C050, 16 bytes long.
 Data: < &#192;&#211;}&#246;           > 18 C0 D3 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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