Task 38695830

Name	test_903-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND1081_0
Workunit	31636506
Created	31 Oct 2026, 15:57:14 UTC
Sent	31 Oct 2026, 15:57:23 UTC
Report deadline	5 Nov 2026, 15:57:23 UTC
Received	2 Nov 2026, 7:11:27 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	654200
Run time	37 min 35 sec
CPU time	35 min 28 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	16,200.74 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	705.80 MB
Peak swap size	9.90 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:17:02 (48280): wrapper (7.9.26016): starting
01:17:02 (48280): 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
01:17:03 (48280): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:17:03 (48280): 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\36\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\36\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835108} normal block at 0x0000023794250770, 8 bytes long.
 Data: <    7   > 00 00 86 94 37 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000023796154920, 1080 bytes long.
 Data: <l               > 6C 03 00 00 CD CD CD CD C4 00 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023794250E20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
01:27:08 (3164): wrapper (7.9.26016): starting
01:27:08 (3164): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\36\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x0000022A750F7A60, 8 bytes long.
 Data: <  fu*   > 00 00 66 75 2A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000022A750F82F0, 1080 bytes long.
 Data: <,W      L       > 2C 57 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
01:33:09 (36236): wrapper (7.9.26016): starting
01:33:09 (36236): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\36\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x000002AE198D5F00, 8 bytes long.
 Data: <        > 00 00 88 19 AE 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002AE198D67E0, 1080 bytes long.
 Data: < .      H       > 9C 2E 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
01:39:00 (39952): wrapper (7.9.26016): starting
01:39:00 (39952): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\36\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x000001D6AB6F65E0, 8 bytes long.
 Data: <        > 00 00 CC AB D6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001D6AB6F6FB0, 1080 bytes long.
 Data: <        D       > 10 B9 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
01:45:05 (11908): wrapper (7.9.26016): starting
01:45:05 (11908): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\36\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x000001ADDC1C5EB0, 8 bytes long.
 Data: <        > 00 00 19 DC AD 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001ADDC1C6830, 1080 bytes long.
 Data: < {      D       > D8 7B 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
01:50:10 (44548): wrapper (7.9.26016): starting
01:50:10 (44548): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\36\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x00000262FB495930, 8 bytes long.
 Data: <    b   > 00 00 AC FB 62 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000262FB4967B0, 1080 bytes long.
 Data: <        ,       > 98 8F 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00 
Object dump complete.
01:56:43 (49432): wrapper (7.9.26016): starting
01:56:43 (49432): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\36\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x00000244BF336400, 8 bytes long.
 Data: <  . D   > 00 00 2E BF 44 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000244BF336830, 1080 bytes long.
 Data: < ^      L       > E8 5E 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
02:01:48 (8636): wrapper (7.9.26016): starting
02:01:48 (8636): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\36\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x00000252B1C15B40, 8 bytes long.
 Data: <    R   > 00 00 03 B2 52 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000252B1C16830, 1080 bytes long.
 Data: <8       (       > 38 A8 00 00 CD CD CD CD 28 01 00 00 00 00 00 00 
Object dump complete.
02:07:40 (9160): wrapper (7.9.26016): starting
02:07:40 (9160): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\36\tmp already exists.
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
02:11:04 (9160): C:/Windows/system32/cmd.exe exited; CPU time 179.859375
02:11:04 (9160): 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: 4672377 bytes.
Dumping objects ->
{1542} normal block at 0x0000023C7B524E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1531} normal block at 0x0000023C7B524F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1520} normal block at 0x0000023C7B524AE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1509} normal block at 0x0000023C7B524A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1498} normal block at 0x0000023C7B524DF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1467} normal block at 0x0000023C7B50F4B0, 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) : {1454} normal block at 0x0000023C7B5264A0, 8 bytes long.
 Data: <  M{<   > 00 00 4D 7B 3C 02 00 00 
{305} normal block at 0x0000023C7B526090, 8 bytes long.
 Data: <0hR{<   > 30 68 52 7B 3C 02 00 00 
{296} normal block at 0x0000023C7B516210, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000023C7B5264F0, 16 bytes long.
 Data: <(WR{<           > 28 57 52 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023C7B526400, 16 bytes long.
 Data: < WR{<           > 00 57 52 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023C7B51F200, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000023C7B5265E0, 16 bytes long.
 Data: < VR{<           > D8 56 52 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023C7B525E10, 16 bytes long.
 Data: < VR{<           > B0 56 52 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023C7B525B40, 16 bytes long.
 Data: < VR{<           > 88 56 52 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023C7B526680, 16 bytes long.
 Data: <`VR{<           > 60 56 52 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023C7B524CA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000023C7B526130, 16 bytes long.
 Data: <X Q{<           > 58 E7 51 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023C7B51F0E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000023C7B526220, 16 bytes long.
 Data: <0 Q{<           > 30 E7 51 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023C7B525F00, 16 bytes long.
 Data: <  Q{<           > 08 E7 51 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023C7B526040, 16 bytes long.
 Data: <  Q{<           > E0 E6 51 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023C7B525AA0, 16 bytes long.
 Data: <  Q{<           > B8 E6 51 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023C7B5263B0, 16 bytes long.
 Data: <  Q{<           > 90 E6 51 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023C7B526450, 16 bytes long.
 Data: <h Q{<           > 68 E6 51 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023C7B51EFC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000023C7B525870, 16 bytes long.
 Data: <@ Q{<           > 40 E6 51 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023C7B51E640, 320 bytes long.
 Data: <pXR{<     Q{<   > 70 58 52 7B 3C 02 00 00 C0 EF 51 7B 3C 02 00 00 
{275} normal block at 0x0000023C7B526360, 16 bytes long.
 Data: <@VR{<           > 40 56 52 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023C7B5258C0, 16 bytes long.
 Data: < VR{<           > 18 56 52 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023C7B51F7A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000023C7B525F50, 16 bytes long.
 Data: < UR{<           > F0 55 52 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023C7B51ED80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000023C7B526310, 16 bytes long.
 Data: <8UR{<           > 38 55 52 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023C7B5262C0, 16 bytes long.
 Data: < UR{<           > 10 55 52 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023C7B526590, 16 bytes long.
 Data: < TR{<           > E8 54 52 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023C7B526630, 16 bytes long.
 Data: < TR{<           > C0 54 52 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023C7B51FF00, 16 bytes long.
 Data: < TR{<           > 98 54 52 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023C7B51FE10, 16 bytes long.
 Data: <pTR{<           > 70 54 52 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023C7B51FD70, 16 bytes long.
 Data: <pJR{<           > 70 4A 52 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023C7B524A70, 40 bytes long.
 Data: <p Q{<     P{<   > 70 FD 51 7B 3C 02 00 00 B0 F4 50 7B 3C 02 00 00 
{261} normal block at 0x0000023C7B51FC30, 16 bytes long.
 Data: <PTR{<           > 50 54 52 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023C7B51FB90, 16 bytes long.
 Data: <(TR{<           > 28 54 52 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023C7B51F680, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000023C7B51FA50, 16 bytes long.
 Data: < TR{<           > 00 54 52 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023C7B525400, 992 bytes long.
 Data: <P Q{<     Q{<   > 50 FA 51 7B 3C 02 00 00 80 F6 51 7B 3C 02 00 00 
{93} normal block at 0x0000023C7B51EEA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000023C7B520540, 16 bytes long.
 Data: <0 P{<           > 30 E5 50 7B 3C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000023C7B50E530, 40 bytes long.
 Data: <@ R{<     Q{<   > 40 05 52 7B 3C 02 00 00 A0 EE 51 7B 3C 02 00 00 
{70} normal block at 0x0000023C7B520130, 16 bytes long.
 Data: <                > 80 EA 0C D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023C7B520220, 16 bytes long.
 Data: <@               > 40 E9 0C D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023C7B51FC80, 16 bytes long.
 Data: < W              > F8 57 09 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023C7B51FB40, 16 bytes long.
 Data: < W              > D8 57 09 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023C7B5203B0, 16 bytes long.
 Data: <P               > 50 04 09 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023C7B520310, 16 bytes long.
 Data: <0               > 30 04 09 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023C7B520360, 16 bytes long.
 Data: <                > E0 02 09 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023C7B5202C0, 16 bytes long.
 Data: <                > 10 04 09 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023C7B520770, 16 bytes long.
 Data: <p               > 70 04 09 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023C7B5200E0, 16 bytes long.
 Data: <                > 18 C0 07 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>