Task 38672093

Name test_642-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND3962_0
Workunit 31614264
Created 25 Oct 2026, 22:26:17 UTC
Sent 25 Oct 2026, 22:26:19 UTC
Report deadline 30 Oct 2026, 22:26:19 UTC
Received 26 Oct 2026, 0:43:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 562435
Run time 1 hours 56 min 8 sec
CPU time 1 hours 44 min 42 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 646.20 MB
Peak swap size 2.19 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:49:16 (7576): wrapper (7.9.26016): starting
16:49:16 (7576): 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
16:49:19 (7576): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:49:19 (7576): 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
18:42:57 (7576): C:/Windows/system32/cmd.exe exited; CPU time 6282.078125
18:42:57 (7576): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 73801745 bytes.
Dumping objects ->
{3835251} normal block at 0x00000191CC6C8750, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x00000191CC6C87C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x00000191CC6C8C90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x00000191CC6C88A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x00000191CC6C8A60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x00000191CC66B2C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x00000191CABD1E20, 235 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) : {3835162} normal block at 0x00000191CABC65E0, 8 bytes long.
 Data: <  &#186;&#202;&#145;   > 00 00 BA CA 91 01 00 00 
{3834555} normal block at 0x00000191CABD2410, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000191CABC66D0, 8 bytes long.
 Data: < &#233;V&#204;&#145;   > 90 E9 56 CC 91 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000191CABD0000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000191CABB5BC0, 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 0x00000191CABD1860, 16 bytes long.
 Data: < 5&#189;&#202;&#145;           > 08 35 BD CA 91 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000191CABD1590, 16 bytes long.
 Data: <&#224;4&#189;&#202;&#145;           > E0 34 BD CA 91 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000191CABCCBD0, 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 0x00000191CABD14F0, 16 bytes long.
 Data: <&#184;4&#189;&#202;&#145;           > B8 34 BD CA 91 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000191CABD14A0, 16 bytes long.
 Data: < 4&#189;&#202;&#145;           > 90 34 BD CA 91 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000191CABD1450, 16 bytes long.
 Data: <h4&#189;&#202;&#145;           > 68 34 BD CA 91 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000191CABD1040, 16 bytes long.
 Data: <@4&#189;&#202;&#145;           > 40 34 BD CA 91 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000191CABCB730, 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 0x00000191CABD1C20, 16 bytes long.
 Data: <X[&#187;&#202;&#145;           > 58 5B BB CA 91 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000191CABCCB10, 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 0x00000191CABD16D0, 16 bytes long.
 Data: <0[&#187;&#202;&#145;           > 30 5B BB CA 91 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000191CABD1680, 16 bytes long.
 Data: < [&#187;&#202;&#145;           > 08 5B BB CA 91 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000191CABD1D60, 16 bytes long.
 Data: <&#224;Z&#187;&#202;&#145;           > E0 5A BB CA 91 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000191CABD1AE0, 16 bytes long.
 Data: <&#184;Z&#187;&#202;&#145;           > B8 5A BB CA 91 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000191CABD1D10, 16 bytes long.
 Data: < Z&#187;&#202;&#145;           > 90 5A BB CA 91 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000191CABD1630, 16 bytes long.
 Data: <hZ&#187;&#202;&#145;           > 68 5A BB CA 91 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000191CABCCED0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x00000191CABD1C70, 16 bytes long.
 Data: <@Z&#187;&#202;&#145;           > 40 5A BB CA 91 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000191CABB5A40, 320 bytes long.
 Data: <p &#189;&#202;&#145;   &#208;&#206;&#188;&#202;&#145;   > 70 1C BD CA 91 01 00 00 D0 CE BC CA 91 01 00 00 
{268} normal block at 0x00000191CABD13B0, 16 bytes long.
 Data: < 4&#189;&#202;&#145;           > 20 34 BD CA 91 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000191CABD19A0, 16 bytes long.
 Data: <&#248;3&#189;&#202;&#145;           > F8 33 BD CA 91 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000191CABCC4B0, 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 0x00000191CABD1360, 16 bytes long.
 Data: <&#208;3&#189;&#202;&#145;           > D0 33 BD CA 91 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000191CABCCDB0, 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 0x00000191CABD1310, 16 bytes long.
 Data: < 3&#189;&#202;&#145;           > 18 33 BD CA 91 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000191CABD0FF0, 16 bytes long.
 Data: <&#240;2&#189;&#202;&#145;           > F0 32 BD CA 91 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000191CABD11D0, 16 bytes long.
 Data: <&#200;2&#189;&#202;&#145;           > C8 32 BD CA 91 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000191CABD1400, 16 bytes long.
 Data: <&#160;2&#189;&#202;&#145;           > A0 32 BD CA 91 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000191CABD1770, 16 bytes long.
 Data: <x2&#189;&#202;&#145;           > 78 32 BD CA 91 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000191CABD0E60, 16 bytes long.
 Data: <P2&#189;&#202;&#145;           > 50 32 BD CA 91 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000191CABD12C0, 16 bytes long.
 Data: < &#177;&#188;&#202;&#145;           > 80 B1 BC CA 91 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000191CABCB180, 40 bytes long.
 Data: <&#192; &#189;&#202;&#145;   &#192;&#178;f&#204;&#145;   > C0 12 BD CA 91 01 00 00 C0 B2 66 CC 91 01 00 00 
{254} normal block at 0x00000191CABD1A40, 16 bytes long.
 Data: <02&#189;&#202;&#145;           > 30 32 BD CA 91 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000191CABD1270, 16 bytes long.
 Data: < 2&#189;&#202;&#145;           > 08 32 BD CA 91 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000191CABCCA50, 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 0x00000191CABD15E0, 16 bytes long.
 Data: <&#224;1&#189;&#202;&#145;           > E0 31 BD CA 91 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000191CABD31E0, 992 bytes long.
 Data: <&#224; &#189;&#202;&#145;   P&#202;&#188;&#202;&#145;   > E0 15 BD CA 91 01 00 00 50 CA BC CA 91 01 00 00 
{86} normal block at 0x00000191CABCD050, 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 0x00000191CABC70D0, 16 bytes long.
 Data: <0&#176;&#188;&#202;&#145;           > 30 B0 BC CA 91 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000191CABCB030, 40 bytes long.
 Data: <&#208;p&#188;&#202;&#145;   P&#208;&#188;&#202;&#145;   > D0 70 BC CA 91 01 00 00 50 D0 BC CA 91 01 00 00 
{63} normal block at 0x00000191CABC69F0, 16 bytes long.
 Data: < &#234;HE&#247;           > 80 EA 48 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000191CABC6EF0, 16 bytes long.
 Data: <@&#233;HE&#247;           > 40 E9 48 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000191CABC6FE0, 16 bytes long.
 Data: <&#248;WEE&#247;           > F8 57 45 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000191CABC6590, 16 bytes long.
 Data: <&#216;WEE&#247;           > D8 57 45 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000191CABC6680, 16 bytes long.
 Data: <P EE&#247;           > 50 04 45 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000191CABC6C20, 16 bytes long.
 Data: <0 EE&#247;           > 30 04 45 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000191CABC6D10, 16 bytes long.
 Data: <&#224; EE&#247;           > E0 02 45 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000191CABC6B30, 16 bytes long.
 Data: <  EE&#247;           > 10 04 45 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000191CABC6540, 16 bytes long.
 Data: <p EE&#247;           > 70 04 45 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000191CABC63B0, 16 bytes long.
 Data: < &#192;CE&#247;           > 18 C0 43 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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