Task 38676580

Name test_497-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND2344_0
Workunit 31618484
Created 26 Oct 2026, 11:44:55 UTC
Sent 26 Oct 2026, 11:44:59 UTC
Report deadline 31 Oct 2026, 11:44:59 UTC
Received 26 Oct 2026, 12:28:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 23 min 24 sec
CPU time 21 min 8 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,239.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.33 MB
Peak swap size 12.95 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:05:12 (21436): wrapper (7.9.26016): starting
13:05:12 (21436): 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
13:05:13 (21436): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:05:13 (21436): 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\2\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\2\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
13:27:46 (21436): C:/Windows/system32/cmd.exe exited; CPU time 1268.828125
13:27:46 (21436): 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: 20636869 bytes.
Dumping objects ->
{3835250} normal block at 0x000001B47FC312C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001B47FC30AE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001B47FC30D10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x000001B47FC31100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001B47FC313A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000001B47FCDD070, 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) : {3835162} normal block at 0x000001B47E0B7BC0, 8 bytes long.
 Data: <  &#175; &#180;   > 00 00 AF 7F B4 01 00 00 
{3833957} normal block at 0x000001B47E0B79E0, 8 bytes long.
 Data: <p&#235; ~&#180;   > 70 EB 19 7E B4 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B47E0C2460, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B47E0AAAC0, 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 0x000001B47E0C3B30, 16 bytes long.
 Data: < G ~&#180;           > 88 47 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B47E0C3540, 16 bytes long.
 Data: <`G ~&#180;           > 60 47 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B47E0BE580, 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 0x000001B47E0C3A40, 16 bytes long.
 Data: <8G ~&#180;           > 38 47 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B47E0C38B0, 16 bytes long.
 Data: < G ~&#180;           > 10 47 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B47E0C3D60, 16 bytes long.
 Data: <&#232;F ~&#180;           > E8 46 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B47E0C3810, 16 bytes long.
 Data: <&#192;F ~&#180;           > C0 46 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B47E0BCA30, 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 0x000001B47E0C34F0, 16 bytes long.
 Data: <83 ~&#180;           > 38 33 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B47E0BE4C0, 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 0x000001B47E0C34A0, 16 bytes long.
 Data: < 3 ~&#180;           > 10 33 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B47E0C43F0, 16 bytes long.
 Data: <&#232;2 ~&#180;           > E8 32 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B47E0C4300, 16 bytes long.
 Data: <&#192;2 ~&#180;           > C0 32 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B47E0C4210, 16 bytes long.
 Data: < 2 ~&#180;           > 98 32 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B47E0C4170, 16 bytes long.
 Data: <p2 ~&#180;           > 70 32 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B47E0C3CC0, 16 bytes long.
 Data: <H2 ~&#180;           > 48 32 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B47E0BED00, 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 0x000001B47E0C43A0, 16 bytes long.
 Data: < 2 ~&#180;           > 20 32 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B47E0C3220, 320 bytes long.
 Data: <&#160;C ~&#180;    &#237; ~&#180;   > A0 43 0C 7E B4 01 00 00 00 ED 0B 7E B4 01 00 00 
{274} normal block at 0x000001B47E0C3A90, 16 bytes long.
 Data: <&#160;F ~&#180;           > A0 46 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B47E0C4120, 16 bytes long.
 Data: <xF ~&#180;           > 78 46 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B47E0BE460, 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 0x000001B47E0C3E00, 16 bytes long.
 Data: <PF ~&#180;           > 50 46 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B47E0BE940, 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 0x000001B47E0C37C0, 16 bytes long.
 Data: < E ~&#180;           > 98 45 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B47E0C40D0, 16 bytes long.
 Data: <pE ~&#180;           > 70 45 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B47E0C4080, 16 bytes long.
 Data: <HE ~&#180;           > 48 45 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B47E0C3900, 16 bytes long.
 Data: < E ~&#180;           > 20 45 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B47E0C3860, 16 bytes long.
 Data: <&#248;D ~&#180;           > F8 44 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B47E0C41C0, 16 bytes long.
 Data: <&#208;D ~&#180;           > D0 44 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B47E0C4030, 16 bytes long.
 Data: <&#192;&#201; ~&#180;           > C0 C9 0B 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B47E0BC9C0, 40 bytes long.
 Data: <0@ ~&#180;   p&#208;&#205; &#180;   > 30 40 0C 7E B4 01 00 00 70 D0 CD 7F B4 01 00 00 
{260} normal block at 0x000001B47E0C3F40, 16 bytes long.
 Data: <&#176;D ~&#180;           > B0 44 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B47E0C39F0, 16 bytes long.
 Data: < D ~&#180;           > 88 44 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B47E0BE400, 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 0x000001B47E0C39A0, 16 bytes long.
 Data: <`D ~&#180;           > 60 44 0C 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B47E0C4460, 992 bytes long.
 Data: <&#160;9 ~&#180;    &#228; ~&#180;   > A0 39 0C 7E B4 01 00 00 00 E4 0B 7E B4 01 00 00 
{92} normal block at 0x000001B47E0BE700, 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 0x000001B47E0B8430, 16 bytes long.
 Data: <P&#201; ~&#180;           > 50 C9 0B 7E B4 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B47E0BC950, 40 bytes long.
 Data: <0&#132; ~&#180;    &#231; ~&#180;   > 30 84 0B 7E B4 01 00 00 00 E7 0B 7E B4 01 00 00 
{69} normal block at 0x000001B47E0B7B70, 16 bytes long.
 Data: < &#234;&#182; &#247;           > 80 EA B6 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B47E0B81B0, 16 bytes long.
 Data: <@&#233;&#182; &#247;           > 40 E9 B6 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B47E0B7FD0, 16 bytes long.
 Data: <&#248;W&#179; &#247;           > F8 57 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B47E0B7940, 16 bytes long.
 Data: <&#216;W&#179; &#247;           > D8 57 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B47E0B82F0, 16 bytes long.
 Data: <P &#179; &#247;           > 50 04 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B47E0B7B20, 16 bytes long.
 Data: <0 &#179; &#247;           > 30 04 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B47E0B7800, 16 bytes long.
 Data: <&#224; &#179; &#247;           > E0 02 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B47E0B7D00, 16 bytes long.
 Data: <  &#179; &#247;           > 10 04 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B47E0B8610, 16 bytes long.
 Data: <p &#179; &#247;           > 70 04 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B47E0B7AD0, 16 bytes long.
 Data: < &#192;&#177; &#247;           > 18 C0 B1 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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