Task 38679090
| Name | test_210-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND6959_1 |
| Workunit | 31620843 |
| Created | 26 Oct 2026, 19:26:31 UTC |
| Sent | 26 Oct 2026, 19:26:33 UTC |
| Report deadline | 31 Oct 2026, 19:26:33 UTC |
| Received | 26 Oct 2026, 20:52:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 592657 |
| Run time | 29 min 21 sec |
| CPU time | 26 min 11 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 35,585.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 711.91 MB |
| Peak swap size | 10.01 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:28:45 (54984): wrapper (7.9.26016): starting
15:28:45 (54984): 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
15:28:46 (54984): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:28:46 (54984): 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) : {3835165} normal block at 0x000001CAEE89E0A0, 8 bytes long.
Data: < > 00 00 DB EE CA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833994} normal block at 0x000001CAF05F0150, 1080 bytes long.
Data: <x > 78 C1 00 00 CD CD CD CD EC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {329} normal block at 0x000001CAEE898B70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:34:48 (15844): wrapper (7.9.26016): starting
15:34:48 (15844): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1493} normal block at 0x00000209B5865510, 8 bytes long.
Data: < > 00 00 CF B5 09 02 00 00
..\lib\diagnostics_win.cpp(417) : {322} normal block at 0x00000209B5864D20, 1080 bytes long.
Data: < L > 08 98 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
15:50:06 (34960): wrapper (7.9.26016): starting
15:50:06 (34960): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1493} normal block at 0x0000018CE82F5DB0, 8 bytes long.
Data: < | > 00 00 7C E8 8C 01 00 00
..\lib\diagnostics_win.cpp(417) : {322} normal block at 0x0000018CE82F4D50, 1080 bytes long.
Data: < T > D0 D8 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
Object dump complete.
15:59:55 (9696): wrapper (7.9.26016): starting
15:59:55 (9696): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1493} normal block at 0x00000200A6615D20, 8 bytes long.
Data: < > 00 00 B6 A6 00 02 00 00
..\lib\diagnostics_win.cpp(417) : {322} normal block at 0x00000200A66149F0, 1080 bytes long.
Data: < D l > 8C 44 00 00 CD CD CD CD 6C 01 00 00 00 00 00 00
Object dump complete.
16:33:30 (54484): wrapper (7.9.26016): starting
16:33:30 (54484): 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
16:52:02 (54484): C:/Windows/system32/cmd.exe exited; CPU time 1044.750000
16:52:02 (54484): 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: 32937730 bytes.
Dumping objects ->
{1581} normal block at 0x000001CEB720FFC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1570} normal block at 0x000001CEB720FA80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1559} normal block at 0x000001CEB720FD90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1548} normal block at 0x000001CEB720FD20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1537} normal block at 0x000001CEB720FC40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1506} normal block at 0x000001CEB7201210, 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) : {1493} normal block at 0x000001CEB7215E70, 8 bytes long.
Data: < > 00 00 1D B7 CE 01 00 00
{323} normal block at 0x000001CEB72157E0, 8 bytes long.
Data: < M! > 20 4D 21 B7 CE 01 00 00
{314} normal block at 0x000001CEB7208FF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{313} normal block at 0x000001CEB72161E0, 16 bytes long.
Data: <hf! > 68 66 21 B7 CE 01 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x000001CEB7215A60, 16 bytes long.
Data: <@f! > 40 66 21 B7 CE 01 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x000001CEB720F210, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{310} normal block at 0x000001CEB7215E20, 16 bytes long.
Data: < f! > 18 66 21 B7 CE 01 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x000001CEB7215CE0, 16 bytes long.
Data: < e! > F0 65 21 B7 CE 01 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x000001CEB7215600, 16 bytes long.
Data: < e! > C8 65 21 B7 CE 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001CEB7216050, 16 bytes long.
Data: < e! > A0 65 21 B7 CE 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001CEB720FCB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{305} normal block at 0x000001CEB7215970, 16 bytes long.
Data: < > 98 D9 1F B7 CE 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001CEB720E970, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{303} normal block at 0x000001CEB7215880, 16 bytes long.
Data: <p > 70 D9 1F B7 CE 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001CEB7215AB0, 16 bytes long.
Data: <H > 48 D9 1F B7 CE 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001CEB7215C90, 16 bytes long.
Data: < > 20 D9 1F B7 CE 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001CEB72160F0, 16 bytes long.
Data: < > F8 D8 1F B7 CE 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001CEB7215920, 16 bytes long.
Data: < > D0 D8 1F B7 CE 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001CEB7215BA0, 16 bytes long.
Data: < > A8 D8 1F B7 CE 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CEB720F270, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{295} normal block at 0x000001CEB7215B50, 16 bytes long.
Data: < > 80 D8 1F B7 CE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CEB71FD880, 320 bytes long.
Data: <P[! p > 50 5B 21 B7 CE 01 00 00 70 F2 20 B7 CE 01 00 00
{293} normal block at 0x000001CEB72159C0, 16 bytes long.
Data: < e! > 80 65 21 B7 CE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CEB7215A10, 16 bytes long.
Data: <Xe! > 58 65 21 B7 CE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CEB720F1B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{290} normal block at 0x000001CEB7215C40, 16 bytes long.
Data: <0e! > 30 65 21 B7 CE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CEB720F150, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{288} normal block at 0x000001CEB7215D80, 16 bytes long.
Data: <xd! > 78 64 21 B7 CE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CEB7216140, 16 bytes long.
Data: <Pd! > 50 64 21 B7 CE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CEB7215F60, 16 bytes long.
Data: <(d! > 28 64 21 B7 CE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CEB7215830, 16 bytes long.
Data: < d! > 00 64 21 B7 CE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CEB72158D0, 16 bytes long.
Data: < c! > D8 63 21 B7 CE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CEB7215790, 16 bytes long.
Data: < c! > B0 63 21 B7 CE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CEB72162D0, 16 bytes long.
Data: < > C0 F8 20 B7 CE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CEB720F8C0, 40 bytes long.
Data: < b! > D0 62 21 B7 CE 01 00 00 10 12 20 B7 CE 01 00 00
{279} normal block at 0x000001CEB7216190, 16 bytes long.
Data: < c! > 90 63 21 B7 CE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CEB7215470, 16 bytes long.
Data: <hc! > 68 63 21 B7 CE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CEB720EDF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{276} normal block at 0x000001CEB7215740, 16 bytes long.
Data: <@c! > 40 63 21 B7 CE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CEB7216340, 992 bytes long.
Data: <@W! > 40 57 21 B7 CE 01 00 00 F0 ED 20 B7 CE 01 00 00
{111} normal block at 0x000001CEB720EAF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{110} normal block at 0x000001CEB720D020, 16 bytes long.
Data: < > F0 FA 20 B7 CE 01 00 00 00 00 00 00 00 00 00 00
{109} normal block at 0x000001CEB720FAF0, 40 bytes long.
Data: < > 20 D0 20 B7 CE 01 00 00 F0 EA 20 B7 CE 01 00 00
{88} normal block at 0x000001CEB720D750, 16 bytes long.
Data: < r" > 80 EA 72 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001CEB720D0C0, 16 bytes long.
Data: <@ r" > 40 E9 72 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001CEB720D2F0, 16 bytes long.
Data: < Wo" > F8 57 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001CEB720CCB0, 16 bytes long.
Data: < Wo" > D8 57 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001CEB720D160, 16 bytes long.
Data: <P o" > 50 04 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001CEB720D2A0, 16 bytes long.
Data: <0 o" > 30 04 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001CEB720CF80, 16 bytes long.
Data: < o" > E0 02 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001CEB720D3E0, 16 bytes long.
Data: < o" > 10 04 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001CEB720D250, 16 bytes long.
Data: <p o" > 70 04 6F 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001CEB720D4D0, 16 bytes long.
Data: < m" > 18 C0 6D 22 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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