Task 38661074
| Name | test_599-GPUGRID_TEST_ATM_40STEP_20261023-7-40-RND0540_0 |
| Workunit | 31604521 |
| Created | 24 Oct 2026, 15:10:36 UTC |
| Sent | 24 Oct 2026, 15:14:42 UTC |
| Report deadline | 29 Oct 2026, 15:14:42 UTC |
| Received | 24 Oct 2026, 15:58:13 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646090 |
| Run time | 36 min 30 sec |
| CPU time | 32 min 46 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 20,847.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 700.93 MB |
| Peak swap size | 6.90 GB |
| Peak disk usage | 3.11 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:19:21 (40140): wrapper (7.9.26016): starting
08:19:21 (40140): 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
08:19:22 (40140): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:19:22 (40140): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835123} normal block at 0x000002DE1CB2E6E0, 8 bytes long.
Data: < > 00 00 EF 1C DE 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x000002DE1E885940, 1080 bytes long.
Data: < > 20 0A 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002DE1CB31C70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:30:37 (39788): wrapper (7.9.26016): starting
08:30:37 (39788): 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\0\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
08:57:46 (39788): C:/Windows/system32/cmd.exe exited; CPU time 1498.109375
08:57:46 (39788): 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: 32052064 bytes.
Dumping objects ->
{1550} normal block at 0x0000026B79975000, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1539} normal block at 0x0000026B79974F90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1528} normal block at 0x0000026B79975150, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1517} normal block at 0x0000026B79974F20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1506} normal block at 0x0000026B79974C80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1475} normal block at 0x0000026B79960AE0, 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) : {1462} normal block at 0x0000026B799773A0, 8 bytes long.
Data: < yk > 00 00 D4 79 6B 02 00 00
{312} normal block at 0x0000026B79977620, 8 bytes long.
Data: <@| yk > 40 7C 97 79 6B 02 00 00
{303} normal block at 0x0000026B79967200, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x0000026B79976D10, 16 bytes long.
Data: <H{ yk > 48 7B 97 79 6B 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000026B799772B0, 16 bytes long.
Data: < { yk > 20 7B 97 79 6B 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000026B79971560, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x0000026B799775D0, 16 bytes long.
Data: < z yk > F8 7A 97 79 6B 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000026B799773F0, 16 bytes long.
Data: < z yk > D0 7A 97 79 6B 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000026B799768B0, 16 bytes long.
Data: < z yk > A8 7A 97 79 6B 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000026B79976FE0, 16 bytes long.
Data: < z yk > 80 7A 97 79 6B 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026B79975070, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x0000026B79976EA0, 16 bytes long.
Data: < yk > D8 FE 95 79 6B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026B79970A80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x0000026B79977670, 16 bytes long.
Data: < yk > B0 FE 95 79 6B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026B79977580, 16 bytes long.
Data: < yk > 88 FE 95 79 6B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026B79976C70, 16 bytes long.
Data: <` yk > 60 FE 95 79 6B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026B79976E50, 16 bytes long.
Data: <8 yk > 38 FE 95 79 6B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026B79976860, 16 bytes long.
Data: < yk > 10 FE 95 79 6B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026B79977080, 16 bytes long.
Data: < yk > E8 FD 95 79 6B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026B79970900, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x0000026B79976F40, 16 bytes long.
Data: < yk > C0 FD 95 79 6B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026B7995FDC0, 320 bytes long.
Data: <@o yk yk > 40 6F 97 79 6B 02 00 00 00 09 97 79 6B 02 00 00
{282} normal block at 0x0000026B79977260, 16 bytes long.
Data: <`z yk > 60 7A 97 79 6B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026B79976A40, 16 bytes long.
Data: <8z yk > 38 7A 97 79 6B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026B79970A20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x0000026B79976BD0, 16 bytes long.
Data: < z yk > 10 7A 97 79 6B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026B79970BA0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x0000026B79977350, 16 bytes long.
Data: <Xy yk > 58 79 97 79 6B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026B799777B0, 16 bytes long.
Data: <0y yk > 30 79 97 79 6B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026B79976900, 16 bytes long.
Data: < y yk > 08 79 97 79 6B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026B79976F90, 16 bytes long.
Data: < x yk > E0 78 97 79 6B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026B79976AE0, 16 bytes long.
Data: < x yk > B8 78 97 79 6B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026B79976CC0, 16 bytes long.
Data: < x yk > 90 78 97 79 6B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026B79977030, 16 bytes long.
Data: < N yk > B0 4E 97 79 6B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026B79974EB0, 40 bytes long.
Data: <0p yk yk > 30 70 97 79 6B 02 00 00 E0 0A 96 79 6B 02 00 00
{268} normal block at 0x0000026B79976E00, 16 bytes long.
Data: <px yk > 70 78 97 79 6B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026B79977710, 16 bytes long.
Data: <Hx yk > 48 78 97 79 6B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026B79970D80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x0000026B79977760, 16 bytes long.
Data: < x yk > 20 78 97 79 6B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026B79977820, 992 bytes long.
Data: <`w yk yk > 60 77 97 79 6B 02 00 00 80 0D 97 79 6B 02 00 00
{100} normal block at 0x0000026B79971500, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x0000026B7996EE60, 16 bytes long.
Data: < P yk > E0 50 97 79 6B 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000026B799750E0, 40 bytes long.
Data: <` yk yk > 60 EE 96 79 6B 02 00 00 00 15 97 79 6B 02 00 00
{77} normal block at 0x0000026B7996EEB0, 16 bytes long.
Data: < > 80 EA BA A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000026B7996E960, 16 bytes long.
Data: <@ > 40 E9 BA A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000026B7996E3C0, 16 bytes long.
Data: < W > F8 57 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000026B7996EFF0, 16 bytes long.
Data: < W > D8 57 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000026B7996E6E0, 16 bytes long.
Data: <P > 50 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000026B7996EC30, 16 bytes long.
Data: <0 > 30 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000026B7996E550, 16 bytes long.
Data: < > E0 02 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000026B7996F130, 16 bytes long.
Data: < > 10 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026B7996EFA0, 16 bytes long.
Data: <p > 70 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026B7996EA00, 16 bytes long.
Data: < > 18 C0 B5 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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