Task 38683413

Name test_630-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND4712_0
Workunit 31624973
Created 27 Oct 2026, 11:43:20 UTC
Sent 27 Oct 2026, 11:43:23 UTC
Report deadline 1 Nov 2026, 11:43:23 UTC
Received 27 Oct 2026, 13:05:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654728
Run time 1 hours 8 min 55 sec
CPU time 1 hours 5 min 7 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,255.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 634.66 MB
Peak swap size 3.69 GB
Peak disk usage 3.41 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:57:28 (7984): wrapper (7.9.26016): starting
06:57:28 (7984): 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
06:57:29 (7984): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:57:29 (7984): 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
08:05:15 (7984): C:/Windows/system32/cmd.exe exited; CPU time 3907.546875
08:05:15 (7984): 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: 53190277 bytes.
Dumping objects ->
{3835276} normal block at 0x0000018219ED4570, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000018219ED4500, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000018219ED4880, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x0000018219ED4490, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000018219ED47A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000001821BBFADE0, 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) : {3835188} normal block at 0x0000018219ECF4F0, 8 bytes long.
 Data: <  &#233; &#130;   > 00 00 E9 19 82 01 00 00 
{3833957} normal block at 0x0000018219ED0300, 8 bytes long.
 Data: <&#208;H&#200; &#130;   > D0 48 C8 1B 82 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000018219ED08C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018219EC6020, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000018219ED6500, 16 bytes long.
 Data: <&#184;T&#237; &#130;           > B8 54 ED 19 82 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018219ED5A60, 16 bytes long.
 Data: < T&#237; &#130;           > 90 54 ED 19 82 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018219ECEDE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000018219ED5A10, 16 bytes long.
 Data: <hT&#237; &#130;           > 68 54 ED 19 82 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018219ED6000, 16 bytes long.
 Data: <@T&#237; &#130;           > 40 54 ED 19 82 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018219ED5740, 16 bytes long.
 Data: < T&#237; &#130;           > 18 54 ED 19 82 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018219ED5B50, 16 bytes long.
 Data: <&#240;S&#237; &#130;           > F0 53 ED 19 82 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018219ED49D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000018219ED56A0, 16 bytes long.
 Data: <&#168;&#142;&#236; &#130;           > A8 8E EC 19 82 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018219ECEF00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000018219ED56F0, 16 bytes long.
 Data: < &#142;&#236; &#130;           > 80 8E EC 19 82 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018219ED5BA0, 16 bytes long.
 Data: <X&#142;&#236; &#130;           > 58 8E EC 19 82 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018219ED5BF0, 16 bytes long.
 Data: <0&#142;&#236; &#130;           > 30 8E EC 19 82 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018219ED6460, 16 bytes long.
 Data: < &#142;&#236; &#130;           > 08 8E EC 19 82 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018219ED58D0, 16 bytes long.
 Data: <&#224; &#236; &#130;           > E0 8D EC 19 82 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018219ED5C90, 16 bytes long.
 Data: <&#184; &#236; &#130;           > B8 8D EC 19 82 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018219ECE540, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x0000018219ED6410, 16 bytes long.
 Data: <  &#236; &#130;           > 90 8D EC 19 82 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018219EC8D90, 320 bytes long.
 Data: < d&#237; &#130;   @&#229;&#236; &#130;   > 10 64 ED 19 82 01 00 00 40 E5 EC 19 82 01 00 00 
{274} normal block at 0x0000018219ED5650, 16 bytes long.
 Data: <&#208;S&#237; &#130;           > D0 53 ED 19 82 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018219ED5920, 16 bytes long.
 Data: <&#168;S&#237; &#130;           > A8 53 ED 19 82 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018219ECE8A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000018219ED5600, 16 bytes long.
 Data: < S&#237; &#130;           > 80 53 ED 19 82 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018219ECF200, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000018219ED5D30, 16 bytes long.
 Data: <&#200;R&#237; &#130;           > C8 52 ED 19 82 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018219ED5CE0, 16 bytes long.
 Data: <&#160;R&#237; &#130;           > A0 52 ED 19 82 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018219ED6050, 16 bytes long.
 Data: <xR&#237; &#130;           > 78 52 ED 19 82 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018219ED64B0, 16 bytes long.
 Data: <PR&#237; &#130;           > 50 52 ED 19 82 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018219ECF720, 16 bytes long.
 Data: <(R&#237; &#130;           > 28 52 ED 19 82 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018219ECF630, 16 bytes long.
 Data: < R&#237; &#130;           > 00 52 ED 19 82 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018219ECFCC0, 16 bytes long.
 Data: <&#240;H&#237; &#130;           > F0 48 ED 19 82 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018219ED48F0, 40 bytes long.
 Data: <&#192;&#252;&#236; &#130;   &#224;&#173;&#191; &#130;   > C0 FC EC 19 82 01 00 00 E0 AD BF 1B 82 01 00 00 
{260} normal block at 0x0000018219ECFA90, 16 bytes long.
 Data: <&#224;Q&#237; &#130;           > E0 51 ED 19 82 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018219ECF590, 16 bytes long.
 Data: <&#184;Q&#237; &#130;           > B8 51 ED 19 82 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018219ECF140, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000018219ECF810, 16 bytes long.
 Data: < Q&#237; &#130;           > 90 51 ED 19 82 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018219ED5190, 992 bytes long.
 Data: < &#248;&#236; &#130;   @&#241;&#236; &#130;   > 10 F8 EC 19 82 01 00 00 40 F1 EC 19 82 01 00 00 
{92} normal block at 0x0000018219ECE900, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000018219ED01C0, 16 bytes long.
 Data: <&#240;&#238;&#235; &#130;           > F0 EE EB 19 82 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000018219EBEEF0, 40 bytes long.
 Data: <&#192; &#237; &#130;    &#233;&#236; &#130;   > C0 01 ED 19 82 01 00 00 00 E9 EC 19 82 01 00 00 
{69} normal block at 0x0000018219ECF9F0, 16 bytes long.
 Data: < &#234; z&#246;           > 80 EA 19 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018219ECF900, 16 bytes long.
 Data: <@&#233; z&#246;           > 40 E9 19 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018219ECF680, 16 bytes long.
 Data: <&#248;W z&#246;           > F8 57 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018219ECF6D0, 16 bytes long.
 Data: <&#216;W z&#246;           > D8 57 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018219ECFBD0, 16 bytes long.
 Data: <P  z&#246;           > 50 04 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018219ED0170, 16 bytes long.
 Data: <0  z&#246;           > 30 04 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018219ECF9A0, 16 bytes long.
 Data: <&#224;  z&#246;           > E0 02 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018219ED02B0, 16 bytes long.
 Data: <   z&#246;           > 10 04 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018219ED0030, 16 bytes long.
 Data: <p  z&#246;           > 70 04 16 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018219ECFEF0, 16 bytes long.
 Data: < &#192; z&#246;           > 18 C0 14 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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