Task 38608252
| Name | p38_A31_A33_r0_4-QUICO_ATM_OpenFF_p38-0-6-RND5439_0 |
| Workunit | 31561663 |
| Created | 14 Apr 2026, 15:15:20 UTC |
| Sent | 14 Apr 2026, 15:23:49 UTC |
| Report deadline | 19 Apr 2026, 15:23:49 UTC |
| Received | 16 Apr 2026, 9:45:10 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651434 |
| Run time | 8 hours 50 min 46 sec |
| CPU time | 8 hours 50 min 46 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,748.37 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 703.36 MB |
| Peak swap size | 8.33 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:07:36 (3088): wrapper (7.9.26016): starting
18:07:36 (3088): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A33_0.pdb
QB_A31_A33_0.xml
QB_A31_A33.inpcrd
QB_A31_A33_input.yaml
QB_A31_A33.pdb
QB_A31_A33.prmtop
QB_A31_A33_sys.xml
run.bat
run.sh
18:07:37 (3088): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:07:37 (3088): 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) : {3835372} normal block at 0x00000278153516C0, 8 bytes long.
Data: < x > 00 00 83 15 78 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000002781537D800, 1080 bytes long.
Data: < Z > F4 5A 00 00 CD CD CD CD DC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000027815342E00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:35:32 (10132): wrapper (7.9.26016): starting
13:35:32 (10132): 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) : {1717} normal block at 0x000001B30A435450, 8 bytes long.
Data: < ; > 00 00 3B 0A B3 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001B30A4365B0, 1080 bytes long.
Data: < > 9C 0E 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
Object dump complete.
14:47:53 (536): wrapper (7.9.26016): starting
14:47:53 (536): 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) : {1717} normal block at 0x00000237E7765FB0, 8 bytes long.
Data: < 7 > 00 00 20 E9 37 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000237E7766E40, 1080 bytes long.
Data: < H > BC 48 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
17:57:09 (5728): wrapper (7.9.26016): starting
17:57:09 (5728): 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
02:44:46 (5728): C:/Windows/system32/cmd.exe exited; CPU time 31846.171875
02:44:46 (5728): 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: 471995698 bytes.
Dumping objects ->
{1805} normal block at 0x0000023107FB4EC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1794} normal block at 0x0000023107FB4E50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1783} normal block at 0x0000023107FB5550, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1772} normal block at 0x0000023107FB5320, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1761} normal block at 0x0000023107FB5160, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1730} normal block at 0x0000023107FB0E40, 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) : {1717} normal block at 0x0000023107FB5E70, 8 bytes long.
Data: < 8 1 > 00 00 38 08 31 02 00 00
{306} normal block at 0x0000023107FB5DD0, 8 bytes long.
Data: <@n 1 > 40 6E FB 07 31 02 00 00
{297} normal block at 0x0000023107FA2190, 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 0x0000023107FB6280, 16 bytes long.
Data: <Hm 1 > 48 6D FB 07 31 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023107FB69B0, 16 bytes long.
Data: < m 1 > 20 6D FB 07 31 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000023107FB1590, 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 0x0000023107FB6820, 16 bytes long.
Data: < l 1 > F8 6C FB 07 31 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023107FB60F0, 16 bytes long.
Data: < l 1 > D0 6C FB 07 31 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000023107FB6000, 16 bytes long.
Data: < l 1 > A8 6C FB 07 31 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023107FB5CE0, 16 bytes long.
Data: < l 1 > 80 6C FB 07 31 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023107FB5400, 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 0x0000023107FB5F10, 16 bytes long.
Data: < 1 > A8 F4 F9 07 31 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023107FB1470, 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 0x0000023107FB5D80, 16 bytes long.
Data: < 1 > 80 F4 F9 07 31 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023107FB6960, 16 bytes long.
Data: <X 1 > 58 F4 F9 07 31 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023107FB6190, 16 bytes long.
Data: <0 1 > 30 F4 F9 07 31 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023107FB6730, 16 bytes long.
Data: < 1 > 08 F4 F9 07 31 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023107FB66E0, 16 bytes long.
Data: < 1 > E0 F3 F9 07 31 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023107FB6320, 16 bytes long.
Data: < 1 > B8 F3 F9 07 31 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023107FB16B0, 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 0x0000023107FB67D0, 16 bytes long.
Data: < 1 > 90 F3 F9 07 31 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023107F9F390, 320 bytes long.
Data: < g 1 1 > D0 67 FB 07 31 02 00 00 B0 16 FB 07 31 02 00 00
{276} normal block at 0x0000023107FB64B0, 16 bytes long.
Data: <`l 1 > 60 6C FB 07 31 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023107FB65F0, 16 bytes long.
Data: <8l 1 > 38 6C FB 07 31 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023107FB1530, 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 0x0000023107FB5EC0, 16 bytes long.
Data: < l 1 > 10 6C FB 07 31 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023107FB15F0, 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 0x0000023107FB62D0, 16 bytes long.
Data: <Xk 1 > 58 6B FB 07 31 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023107FB5FB0, 16 bytes long.
Data: <0k 1 > 30 6B FB 07 31 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023107FB5C40, 16 bytes long.
Data: < k 1 > 08 6B FB 07 31 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023107FB6640, 16 bytes long.
Data: < j 1 > E0 6A FB 07 31 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023107FB6500, 16 bytes long.
Data: < j 1 > B8 6A FB 07 31 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023107FB5B00, 16 bytes long.
Data: < j 1 > 90 6A FB 07 31 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023107FB5D30, 16 bytes long.
Data: < T 1 > E0 54 FB 07 31 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023107FB54E0, 40 bytes long.
Data: <0] 1 @ 1 > 30 5D FB 07 31 02 00 00 40 0E FB 07 31 02 00 00
{262} normal block at 0x0000023107FB5C90, 16 bytes long.
Data: <pj 1 > 70 6A FB 07 31 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023107FB5A60, 16 bytes long.
Data: <Hj 1 > 48 6A FB 07 31 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023107FB1CB0, 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 0x0000023107FB6910, 16 bytes long.
Data: < j 1 > 20 6A FB 07 31 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023107FB6A20, 992 bytes long.
Data: < i 1 1 > 10 69 FB 07 31 02 00 00 B0 1C FB 07 31 02 00 00
{94} normal block at 0x0000023107FB1A70, 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 0x0000023107FADCB0, 16 bytes long.
Data: < P 1 > 80 50 FB 07 31 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000023107FB5080, 40 bytes long.
Data: < 1 p 1 > B0 DC FA 07 31 02 00 00 70 1A FB 07 31 02 00 00
{71} normal block at 0x0000023107FAD620, 16 bytes long.
Data: < a > 80 EA A6 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023107FAD850, 16 bytes long.
Data: <@ a > 40 E9 A6 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023107FADA80, 16 bytes long.
Data: < W a > F8 57 A3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023107FADC60, 16 bytes long.
Data: < W a > D8 57 A3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023107FAE070, 16 bytes long.
Data: <P a > 50 04 A3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023107FAD490, 16 bytes long.
Data: <0 a > 30 04 A3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023107FAD3A0, 16 bytes long.
Data: < a > E0 02 A3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023107FAD580, 16 bytes long.
Data: < a > 10 04 A3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023107FAD9E0, 16 bytes long.
Data: <p a > 70 04 A3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023107FADD50, 16 bytes long.
Data: < a > 18 C0 A1 61 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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