Task 38615238
| Name | p38_2_A12_A33_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND6828_0 |
| Workunit | 31567540 |
| Created | 17 Apr 2026, 16:47:47 UTC |
| Sent | 17 Apr 2026, 16:57:17 UTC |
| Report deadline | 22 Apr 2026, 16:57:17 UTC |
| Received | 18 Apr 2026, 3:00:27 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651254 |
| Run time | 5 hours 0 min 16 sec |
| CPU time | 5 hours 0 min 16 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,206.08 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 658.46 MB |
| Peak swap size | 8.35 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:15:32 (17500): wrapper (7.9.26016): starting
13:15:32 (17500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A33_0.pdb
QB_A12_A33_0.xml
QB_A12_A33.inpcrd
QB_A12_A33_input.yaml
QB_A12_A33.pdb
QB_A12_A33.prmtop
QB_A12_A33_sys.xml
run.bat
run.sh
13:15:59 (17500): Library/usr/bin/tar.exe exited; CPU time 0.109375
13:15:59 (17500): 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 'F:\BOINC\slots\4\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 'F:\BOINC\slots\4\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) : {3835105} normal block at 0x00000163226BCAA0, 8 bytes long.
Data: < "c > 00 00 93 22 63 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001632512EAD0, 1080 bytes long.
Data: < > E0 AC 00 00 CD CD CD CD C0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000163226B3260, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:23:59 (17356): wrapper (7.9.26016): starting
13:23:59 (17356): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\BOINC\slots\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000001D218257400, 8 bytes long.
Data: < \ > 00 00 5C 18 D2 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001D2182587C0, 1080 bytes long.
Data: < : > D8 3A 00 00 CD CD CD CD D8 00 00 00 00 00 00 00
Object dump complete.
17:21:26 (31248): wrapper (7.9.26016): starting
17:21:26 (31248): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\BOINC\slots\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x000001F9923370C0, 8 bytes long.
Data: < > 00 00 B1 92 F9 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001F9923366F0, 1080 bytes long.
Data: < > F8 AC 00 00 CD CD CD CD DC 00 00 00 00 00 00 00
Object dump complete.
17:42:07 (38676): wrapper (7.9.26016): starting
17:42:07 (38676): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\BOINC\slots\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x0000017E36807C50, 8 bytes long.
Data: < 6~ > 00 00 B2 36 7E 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000017E368066F0, 1080 bytes long.
Data: < > 8C A0 00 00 CD CD CD CD D0 00 00 00 00 00 00 00
Object dump complete.
17:51:34 (29140): wrapper (7.9.26016): starting
17:51:34 (29140): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\BOINC\slots\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
22:59:12 (29140): C:/Windows/system32/cmd.exe exited; CPU time 18016.156250
22:59:12 (29140): 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: 422265424 bytes.
Dumping objects ->
{1543} normal block at 0x000001E4957F8260, 48 bytes long.
Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1532} normal block at 0x000001E4957F3320, 32 bytes long.
Data: <HOME=F:\BOINC\sl> 48 4F 4D 45 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1521} normal block at 0x000001E4957F3800, 32 bytes long.
Data: <TMP=F:\BOINC\slo> 54 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1510} normal block at 0x000001E4957F3140, 32 bytes long.
Data: <TEMP=F:\BOINC\sl> 54 45 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1499} normal block at 0x000001E4957F30E0, 32 bytes long.
Data: <TMPDIR=F:\BOINC\> 54 4D 50 44 49 52 3D 46 3A 5C 42 4F 49 4E 43 5C
{1468} normal block at 0x000001E4957F8490, 48 bytes long.
Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1455} normal block at 0x000001E4957F7390, 8 bytes long.
Data: < > 00 00 F3 95 E4 01 00 00
{305} normal block at 0x000001E4957F72F0, 8 bytes long.
Data: < f > F0 66 7F 95 E4 01 00 00
{296} normal block at 0x000001E4957E47F0, 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 0x000001E4957F7AC0, 16 bytes long.
Data: <8 > 38 80 7F 95 E4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E4957F6F30, 16 bytes long.
Data: < > 10 80 7F 95 E4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E4957F3680, 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 0x000001E4957F7A70, 16 bytes long.
Data: < > E8 7F 7F 95 E4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E4957F7570, 16 bytes long.
Data: < > C0 7F 7F 95 E4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E4957F7520, 16 bytes long.
Data: < > 98 7F 7F 95 E4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E4957F7200, 16 bytes long.
Data: <p > 70 7F 7F 95 E4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E4957F85E0, 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 0x000001E4957F7660, 16 bytes long.
Data: < } > C8 FE 7D 95 E4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E4957F3440, 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 0x000001E4957F7BB0, 16 bytes long.
Data: < } > A0 FE 7D 95 E4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E4957F7980, 16 bytes long.
Data: <x } > 78 FE 7D 95 E4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E4957F73E0, 16 bytes long.
Data: <P } > 50 FE 7D 95 E4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E4957F7070, 16 bytes long.
Data: <( } > 28 FE 7D 95 E4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E4957F7750, 16 bytes long.
Data: < } > 00 FE 7D 95 E4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E4957F7B60, 16 bytes long.
Data: < } > D8 FD 7D 95 E4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E4957F3A40, 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 0x000001E4957F7930, 16 bytes long.
Data: < } > B0 FD 7D 95 E4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E4957DFDB0, 320 bytes long.
Data: <0y @: > 30 79 7F 95 E4 01 00 00 40 3A 7F 95 E4 01 00 00
{275} normal block at 0x000001E4957F6DF0, 16 bytes long.
Data: <P > 50 7F 7F 95 E4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E4957F6DA0, 16 bytes long.
Data: <( > 28 7F 7F 95 E4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E4957F3F20, 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 0x000001E4957F70C0, 16 bytes long.
Data: < > 00 7F 7F 95 E4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E4957F3FE0, 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 0x000001E4957F6FD0, 16 bytes long.
Data: <H~ > 48 7E 7F 95 E4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E4957F6F80, 16 bytes long.
Data: < ~ > 20 7E 7F 95 E4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E4957F7B10, 16 bytes long.
Data: < } > F8 7D 7F 95 E4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E4957F76B0, 16 bytes long.
Data: < } > D0 7D 7F 95 E4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E4957F7610, 16 bytes long.
Data: < } > A8 7D 7F 95 E4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E4957F6D50, 16 bytes long.
Data: < } > 80 7D 7F 95 E4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E4957F78E0, 16 bytes long.
Data: < ~ > F0 08 7E 95 E4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E4957E08F0, 40 bytes long.
Data: < x > E0 78 7F 95 E4 01 00 00 90 84 7F 95 E4 01 00 00
{261} normal block at 0x000001E4957F7840, 16 bytes long.
Data: <`} > 60 7D 7F 95 E4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E4957F77A0, 16 bytes long.
Data: <8} > 38 7D 7F 95 E4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E4957F36E0, 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 0x000001E4957F7CA0, 16 bytes long.
Data: < } > 10 7D 7F 95 E4 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E4957F7D10, 992 bytes long.
Data: < | 6 > A0 7C 7F 95 E4 01 00 00 E0 36 7F 95 E4 01 00 00
{93} normal block at 0x000001E4957F3AA0, 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 0x000001E4957ED060, 16 bytes long.
Data: < 0 > 10 30 7F 95 E4 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001E4957F3010, 40 bytes long.
Data: <` ~ : > 60 D0 7E 95 E4 01 00 00 A0 3A 7F 95 E4 01 00 00
{70} normal block at 0x000001E4957EC3E0, 16 bytes long.
Data: < t > 80 EA 74 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E4957ECA70, 16 bytes long.
Data: <@ t > 40 E9 74 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E4957ECE80, 16 bytes long.
Data: < Wq > F8 57 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E4957EC430, 16 bytes long.
Data: < Wq > D8 57 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E4957ECD90, 16 bytes long.
Data: <P q > 50 04 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E4957ED010, 16 bytes long.
Data: <0 q > 30 04 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E4957EC5C0, 16 bytes long.
Data: < q > E0 02 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E4957ECA20, 16 bytes long.
Data: < q > 10 04 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E4957EC390, 16 bytes long.
Data: <p q > 70 04 71 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E4957EC980, 16 bytes long.
Data: < o > 18 C0 6F B7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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