Task 38673267
| Name | test_650-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND2597_0 |
| Workunit | 31615360 |
| Created | 26 Oct 2026, 2:01:04 UTC |
| Sent | 26 Oct 2026, 2:01:05 UTC |
| Report deadline | 31 Oct 2026, 2:01:05 UTC |
| Received | 26 Oct 2026, 3:28:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609406 |
| Run time | 1 hours 2 min 30 sec |
| CPU time | 58 min 39 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 5,072.41 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 714.06 MB |
| Peak swap size | 9.74 GB |
| Peak disk usage | 3.77 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:23:10 (25012): wrapper (7.9.26016): starting
19:23:10 (25012): 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
19:23:11 (25012): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:23:11 (25012): 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\19\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\19\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835107} normal block at 0x00000284EE63E7E0, 8 bytes long.
Data: < > 00 00 CB EE 84 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000284F04D38F0, 1080 bytes long.
Data: <0% L > 30 25 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000284EE640710, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:26:30 (40624): wrapper (7.9.26016): starting
19:26:30 (40624): 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\19\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
20:27:08 (40624): C:/Windows/system32/cmd.exe exited; CPU time 3519.562500
20:27:08 (40624): 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: 74374127 bytes.
Dumping objects ->
{1542} normal block at 0x000002264F2D6440, 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 0x000002264F2D6590, 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 0x000002264F2D6520, 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 0x000002264F2D61A0, 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 0x000002264F2D64B0, 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 0x000002264F2C07B0, 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 0x000002264F2D72C0, 8 bytes long.
Data: < *O& > 00 00 2A 4F 26 02 00 00
{304} normal block at 0x000002264F2D7680, 8 bytes long.
Data: <@|-O& > 40 7C 2D 4F 26 02 00 00
{295} normal block at 0x000002264F2C84E0, 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 0x000002264F2D7590, 16 bytes long.
Data: <8k-O& > 38 6B 2D 4F 26 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002264F2D7810, 16 bytes long.
Data: < k-O& > 10 6B 2D 4F 26 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002264F2D11C0, 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 0x000002264F2D7040, 16 bytes long.
Data: < j-O& > E8 6A 2D 4F 26 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002264F2D6EB0, 16 bytes long.
Data: < j-O& > C0 6A 2D 4F 26 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002264F2D6E60, 16 bytes long.
Data: < j-O& > 98 6A 2D 4F 26 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002264F2D7B30, 16 bytes long.
Data: <pj-O& > 70 6A 2D 4F 26 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002264F2D6210, 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 0x000002264F2D7A90, 16 bytes long.
Data: < ,O& > B8 A8 2C 4F 26 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002264F2D1820, 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 0x000002264F2D7450, 16 bytes long.
Data: < ,O& > 90 A8 2C 4F 26 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002264F2D77C0, 16 bytes long.
Data: <h ,O& > 68 A8 2C 4F 26 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002264F2D7360, 16 bytes long.
Data: <@ ,O& > 40 A8 2C 4F 26 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002264F2D75E0, 16 bytes long.
Data: < ,O& > 18 A8 2C 4F 26 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002264F2D7310, 16 bytes long.
Data: < ,O& > F0 A7 2C 4F 26 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002264F2D7BD0, 16 bytes long.
Data: < ,O& > C8 A7 2C 4F 26 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002264F2D18E0, 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 0x000002264F2D6DC0, 16 bytes long.
Data: < ,O& > A0 A7 2C 4F 26 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002264F2CA7A0, 320 bytes long.
Data: < m-O& -O& > C0 6D 2D 4F 26 02 00 00 E0 18 2D 4F 26 02 00 00
{274} normal block at 0x000002264F2D7540, 16 bytes long.
Data: <Pj-O& > 50 6A 2D 4F 26 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002264F2D7130, 16 bytes long.
Data: <(j-O& > 28 6A 2D 4F 26 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002264F2D1880, 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 0x000002264F2D7630, 16 bytes long.
Data: < j-O& > 00 6A 2D 4F 26 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002264F2D1220, 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 0x000002264F2D7A40, 16 bytes long.
Data: <Hi-O& > 48 69 2D 4F 26 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002264F2D76D0, 16 bytes long.
Data: < i-O& > 20 69 2D 4F 26 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002264F2D7AE0, 16 bytes long.
Data: < h-O& > F8 68 2D 4F 26 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002264F2D7220, 16 bytes long.
Data: < h-O& > D0 68 2D 4F 26 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002264F2D71D0, 16 bytes long.
Data: < h-O& > A8 68 2D 4F 26 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002264F2D04E0, 16 bytes long.
Data: < h-O& > 80 68 2D 4F 26 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002264F2D0350, 16 bytes long.
Data: < b-O& > 80 62 2D 4F 26 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002264F2D6280, 40 bytes long.
Data: <P -O& ,O& > 50 03 2D 4F 26 02 00 00 B0 07 2C 4F 26 02 00 00
{260} normal block at 0x000002264F2D0170, 16 bytes long.
Data: <`h-O& > 60 68 2D 4F 26 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002264F2D0710, 16 bytes long.
Data: <8h-O& > 38 68 2D 4F 26 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002264F2D16A0, 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 0x000002264F2D0940, 16 bytes long.
Data: < h-O& > 10 68 2D 4F 26 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002264F2D6810, 992 bytes long.
Data: <@ -O& -O& > 40 09 2D 4F 26 02 00 00 A0 16 2D 4F 26 02 00 00
{92} normal block at 0x000002264F2D12E0, 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 0x000002264F2D0580, 16 bytes long.
Data: <0a-O& > 30 61 2D 4F 26 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002264F2D6130, 40 bytes long.
Data: < -O& -O& > 80 05 2D 4F 26 02 00 00 E0 12 2D 4F 26 02 00 00
{69} normal block at 0x000002264F2D08F0, 16 bytes long.
Data: < { > 80 EA 7B C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002264F2D0620, 16 bytes long.
Data: <@ { > 40 E9 7B C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002264F2D0EE0, 16 bytes long.
Data: < Wx > F8 57 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002264F2D0F80, 16 bytes long.
Data: < Wx > D8 57 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002264F2D0990, 16 bytes long.
Data: <P x > 50 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002264F2D0760, 16 bytes long.
Data: <0 x > 30 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002264F2D0E40, 16 bytes long.
Data: < x > E0 02 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002264F2D0080, 16 bytes long.
Data: < x > 10 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002264F2D0670, 16 bytes long.
Data: <p x > 70 04 78 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002264F2D0300, 16 bytes long.
Data: < v > 18 C0 76 C7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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