Task 38697846

Name test_963-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND9645_0
Workunit 31638396
Created 1 Nov 2026, 22:38:44 UTC
Sent 1 Nov 2026, 22:38:49 UTC
Report deadline 6 Nov 2026, 22:38:49 UTC
Received 1 Nov 2026, 22:58:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647288
Run time 19 min 3 sec
CPU time 16 min 5 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 57,419.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 747.57 MB
Peak swap size 10.03 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:39:48 (230976): wrapper (7.9.26016): starting
23:39:48 (230976): 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
23:39:50 (230976): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:39:50 (230976): 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\22\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\22\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
23:57:56 (230976): C:/Windows/system32/cmd.exe exited; CPU time 965.000000
23:57:56 (230976): 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: 22422187 bytes.
Dumping objects ->
{3835706} normal block at 0x000002BE6CF8D5B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835695} normal block at 0x000002BE6CF8C890, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835684} normal block at 0x000002BE6CF8C9E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835673} normal block at 0x000002BE6CF8D540, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835662} normal block at 0x000002BE6B324BF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835631} normal block at 0x000002BE6CFD8300, 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) : {3835618} normal block at 0x000002BE6B31F440, 8 bytes long.
 Data: <  *k&#190;   > 00 00 2A 6B BE 02 00 00 
{3833957} normal block at 0x000002BE6B31EC70, 8 bytes long.
 Data: <Pd m&#190;   > 50 64 03 6D BE 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002BE6B320C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002BE6B316570, 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 0x000002BE6B3261D0, 16 bytes long.
 Data: < U2k&#190;           > 98 55 32 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002BE6B325B40, 16 bytes long.
 Data: <pU2k&#190;           > 70 55 32 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BE6B31FD20, 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 0x000002BE6B3258C0, 16 bytes long.
 Data: <HU2k&#190;           > 48 55 32 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BE6B325FF0, 16 bytes long.
 Data: < U2k&#190;           > 20 55 32 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BE6B325D20, 16 bytes long.
 Data: <&#248;T2k&#190;           > F8 54 32 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BE6B3265E0, 16 bytes long.
 Data: <&#208;T2k&#190;           > D0 54 32 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BE6B324DB0, 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 0x000002BE6B325AF0, 16 bytes long.
 Data: <&#248;&#238;0k&#190;           > F8 EE 30 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BE6B31FC60, 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 0x000002BE6B325F50, 16 bytes long.
 Data: <&#208;&#238;0k&#190;           > D0 EE 30 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BE6B3264F0, 16 bytes long.
 Data: <&#168;&#238;0k&#190;           > A8 EE 30 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BE6B326540, 16 bytes long.
 Data: < &#238;0k&#190;           > 80 EE 30 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BE6B3263B0, 16 bytes long.
 Data: <X&#238;0k&#190;           > 58 EE 30 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BE6B325AA0, 16 bytes long.
 Data: <0&#238;0k&#190;           > 30 EE 30 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BE6B326400, 16 bytes long.
 Data: < &#238;0k&#190;           > 08 EE 30 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BE6B31F8A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002BE6B325E10, 16 bytes long.
 Data: <&#224;&#237;0k&#190;           > E0 ED 30 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BE6B30EDE0, 320 bytes long.
 Data: < ^2k&#190;   &#160;&#248;1k&#190;   > 10 5E 32 6B BE 02 00 00 A0 F8 31 6B BE 02 00 00 
{274} normal block at 0x000002BE6B3262C0, 16 bytes long.
 Data: <&#176;T2k&#190;           > B0 54 32 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BE6B325FA0, 16 bytes long.
 Data: < T2k&#190;           > 88 54 32 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BE6B320380, 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 0x000002BE6B3264A0, 16 bytes long.
 Data: <`T2k&#190;           > 60 54 32 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BE6B320260, 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 0x000002BE6B325870, 16 bytes long.
 Data: <&#168;S2k&#190;           > A8 53 32 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BE6B3259B0, 16 bytes long.
 Data: < S2k&#190;           > 80 53 32 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BE6B326630, 16 bytes long.
 Data: <XS2k&#190;           > 58 53 32 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BE6B325820, 16 bytes long.
 Data: <0S2k&#190;           > 30 53 32 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BE6B3257D0, 16 bytes long.
 Data: < S2k&#190;           > 08 53 32 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BE6B31F120, 16 bytes long.
 Data: <&#224;R2k&#190;           > E0 52 32 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BE6B31EF90, 16 bytes long.
 Data: <`L2k&#190;           > 60 4C 32 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BE6B324C60, 40 bytes long.
 Data: < &#239;1k&#190;    &#131;&#253;l&#190;   > 90 EF 31 6B BE 02 00 00 00 83 FD 6C BE 02 00 00 
{260} normal block at 0x000002BE6B31EE50, 16 bytes long.
 Data: <&#192;R2k&#190;           > C0 52 32 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BE6B31EE00, 16 bytes long.
 Data: < R2k&#190;           > 98 52 32 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BE6B31FC00, 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 0x000002BE6B31ED60, 16 bytes long.
 Data: <pR2k&#190;           > 70 52 32 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002BE6B325270, 992 bytes long.
 Data: <`&#237;1k&#190;    &#252;1k&#190;   > 60 ED 31 6B BE 02 00 00 00 FC 31 6B BE 02 00 00 
{92} normal block at 0x000002BE6B3201A0, 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 0x000002BE6B31F670, 16 bytes long.
 Data: <&#224;H2k&#190;           > E0 48 32 6B BE 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002BE6B3248E0, 40 bytes long.
 Data: <p&#246;1k&#190;   &#160; 2k&#190;   > 70 F6 31 6B BE 02 00 00 A0 01 32 6B BE 02 00 00 
{69} normal block at 0x000002BE6B31EA40, 16 bytes long.
 Data: < &#234;&#167;p&#246;           > 80 EA A7 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BE6B31E810, 16 bytes long.
 Data: <@&#233;&#167;p&#246;           > 40 E9 A7 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BE6B31F3F0, 16 bytes long.
 Data: <&#248;W&#164;p&#246;           > F8 57 A4 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BE6B31F0D0, 16 bytes long.
 Data: <&#216;W&#164;p&#246;           > D8 57 A4 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BE6B31F620, 16 bytes long.
 Data: <P &#164;p&#246;           > 50 04 A4 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BE6B31F210, 16 bytes long.
 Data: <0 &#164;p&#246;           > 30 04 A4 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BE6B31EEF0, 16 bytes long.
 Data: <&#224; &#164;p&#246;           > E0 02 A4 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BE6B31F6C0, 16 bytes long.
 Data: <  &#164;p&#246;           > 10 04 A4 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002BE6B31F1C0, 16 bytes long.
 Data: <p &#164;p&#246;           > 70 04 A4 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002BE6B31EF40, 16 bytes long.
 Data: < &#192;&#162;p&#246;           > 18 C0 A2 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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