Task 38669823

Name test_583-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND4690_0
Workunit 31612131
Created 25 Oct 2026, 15:41:58 UTC
Sent 25 Oct 2026, 15:42:02 UTC
Report deadline 30 Oct 2026, 15:42:02 UTC
Received 25 Oct 2026, 19:09:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 574909
Run time 2 hours 46 min 13 sec
CPU time 2 hours 42 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,906.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.97 MB
Peak swap size 5.21 GB
Peak disk usage 3.90 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:24:29 (24316): wrapper (7.9.26016): starting
11:24:29 (24316): 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
11:24:31 (24316): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:24:31 (24316): 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
14:09:21 (24316): C:/Windows/system32/cmd.exe exited; CPU time 9761.250000
14:09:21 (24316): 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: 158763737 bytes.
Dumping objects ->
{3835202} normal block at 0x0000028CF56D1520, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x0000028CF5684F60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000028CF5684CC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x0000028CF5685350, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x0000028CF56852E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x0000028CF742A590, 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) : {3835114} normal block at 0x0000028CF567D5F0, 8 bytes long.
 Data: <  &#181;&#245;&#140;   > 00 00 B5 F5 8C 02 00 00 
{3833965} normal block at 0x0000028CF567DE10, 8 bytes long.
 Data: < KK&#247;&#140;   > 80 4B 4B F7 8C 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000028CF5681DC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000028CF5676200, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000028CF5685AB0, 16 bytes long.
 Data: <&#184;kh&#245;&#140;           > B8 6B 68 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000028CF5685EC0, 16 bytes long.
 Data: < kh&#245;&#140;           > 90 6B 68 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000028CF567F270, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000028CF5685C90, 16 bytes long.
 Data: <hkh&#245;&#140;           > 68 6B 68 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028CF5685D30, 16 bytes long.
 Data: <@kh&#245;&#140;           > 40 6B 68 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028CF5685C40, 16 bytes long.
 Data: < kh&#245;&#140;           > 18 6B 68 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028CF5685E70, 16 bytes long.
 Data: <&#240;jh&#245;&#140;           > F0 6A 68 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028CF5685040, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000028CF5686320, 16 bytes long.
 Data: <&#248;&#245;f&#245;&#140;           > F8 F5 66 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028CF567F390, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000028CF5685BF0, 16 bytes long.
 Data: <&#208;&#245;f&#245;&#140;           > D0 F5 66 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028CF5685A60, 16 bytes long.
 Data: <&#168;&#245;f&#245;&#140;           > A8 F5 66 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028CF5685E20, 16 bytes long.
 Data: < &#245;f&#245;&#140;           > 80 F5 66 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028CF56862D0, 16 bytes long.
 Data: <X&#245;f&#245;&#140;           > 58 F5 66 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028CF5685DD0, 16 bytes long.
 Data: <0&#245;f&#245;&#140;           > 30 F5 66 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028CF5685D80, 16 bytes long.
 Data: < &#245;f&#245;&#140;           > 08 F5 66 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028CF567FE70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000028CF5686280, 16 bytes long.
 Data: <&#224;&#244;f&#245;&#140;           > E0 F4 66 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028CF566F4E0, 320 bytes long.
 Data: < bh&#245;&#140;   p&#254;g&#245;&#140;   > 80 62 68 F5 8C 02 00 00 70 FE 67 F5 8C 02 00 00 
{278} normal block at 0x0000028CF5686230, 16 bytes long.
 Data: <&#208;jh&#245;&#140;           > D0 6A 68 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028CF5686050, 16 bytes long.
 Data: <&#168;jh&#245;&#140;           > A8 6A 68 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028CF567F510, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000028CF56864B0, 16 bytes long.
 Data: < jh&#245;&#140;           > 80 6A 68 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028CF567FBD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000028CF5685A10, 16 bytes long.
 Data: <&#200;ih&#245;&#140;           > C8 69 68 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028CF5685BA0, 16 bytes long.
 Data: <&#160;ih&#245;&#140;           > A0 69 68 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028CF56859C0, 16 bytes long.
 Data: <xih&#245;&#140;           > 78 69 68 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028CF5686000, 16 bytes long.
 Data: <Pih&#245;&#140;           > 50 69 68 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028CF56860F0, 16 bytes long.
 Data: <(ih&#245;&#140;           > 28 69 68 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028CF5686690, 16 bytes long.
 Data: < ih&#245;&#140;           > 00 69 68 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028CF5685FB0, 16 bytes long.
 Data: < Nh&#245;&#140;           > 10 4E 68 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028CF5684E10, 40 bytes long.
 Data: <&#176;_h&#245;&#140;    &#165;B&#247;&#140;   > B0 5F 68 F5 8C 02 00 00 90 A5 42 F7 8C 02 00 00 
{264} normal block at 0x0000028CF5686190, 16 bytes long.
 Data: <&#224;hh&#245;&#140;           > E0 68 68 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028CF5685F10, 16 bytes long.
 Data: <&#184;hh&#245;&#140;           > B8 68 68 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028CF567FB70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000028CF56863C0, 16 bytes long.
 Data: < hh&#245;&#140;           > 90 68 68 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028CF5686890, 992 bytes long.
 Data: <&#192;ch&#245;&#140;   p&#251;g&#245;&#140;   > C0 63 68 F5 8C 02 00 00 70 FB 67 F5 8C 02 00 00 
{96} normal block at 0x0000028CF567F6F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000028CF567DA00, 16 bytes long.
 Data: < &#237;g&#245;&#140;           > 00 ED 67 F5 8C 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000028CF567ED00, 40 bytes long.
 Data: < &#218;g&#245;&#140;   &#240;&#246;g&#245;&#140;   > 00 DA 67 F5 8C 02 00 00 F0 F6 67 F5 8C 02 00 00 
{73} normal block at 0x0000028CF567DD70, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 1C F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000028CF567E040, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 1C F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000028CF567D960, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028CF567E360, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028CF567DB40, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028CF567E090, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028CF567E2C0, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028CF567D6E0, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028CF567E1D0, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028CF567D9B0, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 17 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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