Task 38655280
| Name | test_602-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND6179_1 |
| Workunit | 31598486 |
| Created | 24 Oct 2026, 8:46:46 UTC |
| Sent | 24 Oct 2026, 8:47:01 UTC |
| Report deadline | 29 Oct 2026, 8:47:01 UTC |
| Received | 24 Oct 2026, 10:27:42 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643341 |
| Run time | 19 min 3 sec |
| CPU time | 17 min 2 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 30,871.08 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 740.16 MB |
| Peak swap size | 9.94 GB |
| Peak disk usage | 4.17 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:48:21 (28724): wrapper (7.9.26016): starting
10:48:21 (28724): 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
10:48:22 (28724): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:48:22 (28724): 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 'D:\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 'D:\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) : {3835115} normal block at 0x000001DFE6FFD1B0, 8 bytes long.
Data: < > 00 00 E3 E6 DF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001DFE9353500, 1080 bytes long.
Data: < i x > 98 69 00 00 CD CD CD CD 78 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001DFE6FF5FA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:28:26 (42044): wrapper (7.9.26016): starting
11:28:26 (42044): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1460} normal block at 0x0000018D9C5247E0, 8 bytes long.
Data: < ; > 00 00 3B 9C 8D 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000018D9C526280, 1080 bytes long.
Data: <( l > 28 A3 00 00 CD CD CD CD 6C 01 00 00 00 00 00 00
Object dump complete.
11:48:21 (30388): wrapper (7.9.26016): starting
11:48:21 (30388): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1460} normal block at 0x000001B1A7094380, 8 bytes long.
Data: < > 00 00 F1 A6 B1 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001B1A7096280, 1080 bytes long.
Data: <@ X > 40 13 00 00 CD CD CD CD 58 01 00 00 00 00 00 00
Object dump complete.
11:53:57 (1256): wrapper (7.9.26016): starting
11:53:57 (1256): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1460} normal block at 0x000002BEE78E50A0, 8 bytes long.
Data: < o > 00 00 6F E7 BE 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000002BEE78E6280, 1080 bytes long.
Data: <` X > 60 8A 00 00 CD CD CD CD 58 01 00 00 00 00 00 00
Object dump complete.
12:25:30 (42436): wrapper (7.9.26016): starting
12:25:30 (42436): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\BOINC\slots\0\tmp" existiert bereits.
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
12:27:17 (42436): C:/Windows/system32/cmd.exe exited; CPU time 89.218750
12:27:17 (42436): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 2419384 bytes.
Dumping objects ->
{1548} normal block at 0x0000023DB6AD6070, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1537} normal block at 0x0000023DB6AD0050, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1526} normal block at 0x0000023DB6ACFB70, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1515} normal block at 0x0000023DB6ACFF30, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1504} normal block at 0x0000023DB6AD0350, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1473} normal block at 0x0000023DB6AD5C10, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1460} normal block at 0x0000023DB6AD44C0, 8 bytes long.
Data: < = > 00 00 89 B6 3D 02 00 00
{306} normal block at 0x0000023DB6AD46F0, 8 bytes long.
Data: < b = > 80 62 AD B6 3D 02 00 00
{297} normal block at 0x0000023DB6ACEF50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000023DB6AD4650, 16 bytes long.
Data: <xY = > 78 59 AD B6 3D 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023DB6AD4AB0, 16 bytes long.
Data: <PY = > 50 59 AD B6 3D 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000023DB6AD06B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000023DB6AD42E0, 16 bytes long.
Data: <(Y = > 28 59 AD B6 3D 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023DB6AD4920, 16 bytes long.
Data: < Y = > 00 59 AD B6 3D 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000023DB6AD5000, 16 bytes long.
Data: < X = > D8 58 AD B6 3D 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023DB6AD5140, 16 bytes long.
Data: < X = > B0 58 AD B6 3D 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023DB6AD5DD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000023DB6AD4880, 16 bytes long.
Data: <8 = > 38 F0 AB B6 3D 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023DB6AD05F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000023DB6AD4600, 16 bytes long.
Data: < = > 10 F0 AB B6 3D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023DB6AD4D80, 16 bytes long.
Data: < = > E8 EF AB B6 3D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023DB6AD4560, 16 bytes long.
Data: < = > C0 EF AB B6 3D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023DB6AD4C40, 16 bytes long.
Data: < = > 98 EF AB B6 3D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023DB6AD50F0, 16 bytes long.
Data: <p = > 70 EF AB B6 3D 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023DB6AD4BA0, 16 bytes long.
Data: <H = > 48 EF AB B6 3D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023DB6ACFCF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000023DB6AD51E0, 16 bytes long.
Data: < = > 20 EF AB B6 3D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023DB6ABEF20, 320 bytes long.
Data: < Q = = > E0 51 AD B6 3D 02 00 00 F0 FC AC B6 3D 02 00 00
{276} normal block at 0x0000023DB6AD4F60, 16 bytes long.
Data: < X = > 90 58 AD B6 3D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023DB6AD4FB0, 16 bytes long.
Data: <hX = > 68 58 AD B6 3D 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023DB6ACFC30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000023DB6AD4B00, 16 bytes long.
Data: <@X = > 40 58 AD B6 3D 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023DB6ACF8D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000023DB6AD4290, 16 bytes long.
Data: < W = > 88 57 AD B6 3D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023DB6AD4F10, 16 bytes long.
Data: <`W = > 60 57 AD B6 3D 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023DB6AD4A10, 16 bytes long.
Data: <8W = > 38 57 AD B6 3D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023DB6AD4D30, 16 bytes long.
Data: < W = > 10 57 AD B6 3D 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023DB6AD4420, 16 bytes long.
Data: < V = > E8 56 AD B6 3D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023DB6AD4740, 16 bytes long.
Data: < V = > C0 56 AD B6 3D 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023DB6AD4380, 16 bytes long.
Data: <p = > 70 E3 AC B6 3D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023DB6ACE370, 40 bytes long.
Data: < C = \ = > 80 43 AD B6 3D 02 00 00 10 5C AD B6 3D 02 00 00
{262} normal block at 0x0000023DB6AD49C0, 16 bytes long.
Data: < V = > A0 56 AD B6 3D 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023DB6AD4470, 16 bytes long.
Data: <xV = > 78 56 AD B6 3D 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023DB6ACFBD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000023DB6AD48D0, 16 bytes long.
Data: <PV = > 50 56 AD B6 3D 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023DB6AD5650, 992 bytes long.
Data: < H = = > D0 48 AD B6 3D 02 00 00 D0 FB AC B6 3D 02 00 00
{94} normal block at 0x0000023DB6ACFAB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000023DB6ACC8A0, 16 bytes long.
Data: < = > D0 F3 AB B6 3D 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000023DB6ABF3D0, 40 bytes long.
Data: < = = > A0 C8 AC B6 3D 02 00 00 B0 FA AC B6 3D 02 00 00
{71} normal block at 0x0000023DB6ACCE90, 16 bytes long.
Data: < > 80 EA A5 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023DB6ACCFD0, 16 bytes long.
Data: <@ > 40 E9 A5 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023DB6ACD0C0, 16 bytes long.
Data: < W > F8 57 A2 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023DB6ACCCB0, 16 bytes long.
Data: < W > D8 57 A2 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023DB6ACD480, 16 bytes long.
Data: <P > 50 04 A2 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023DB6ACD110, 16 bytes long.
Data: <0 > 30 04 A2 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023DB6ACD250, 16 bytes long.
Data: < > E0 02 A2 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023DB6ACCB20, 16 bytes long.
Data: < > 10 04 A2 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023DB6ACD750, 16 bytes long.
Data: <p > 70 04 A2 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023DB6ACD430, 16 bytes long.
Data: < > 18 C0 A0 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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