Task 38626635
| Name | MCL1_RE_A33_A21_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND6692_0 |
| Workunit | 31576724 |
| Created | 24 Apr 2026, 9:22:54 UTC |
| Sent | 24 Apr 2026, 9:29:41 UTC |
| Report deadline | 29 Apr 2026, 9:29:41 UTC |
| Received | 24 Apr 2026, 15:24:48 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648946 |
| Run time | 2 hours 30 min 29 sec |
| CPU time | 2 hours 15 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 30,877.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 470.35 MB |
| Peak swap size | 5.09 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:06:40 (36688): wrapper (7.9.26016): starting
06:06:40 (36688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A21_0.pdb
QB_A33_A21_0.xml
QB_A33_A21.inpcrd
QB_A33_A21_input.yaml
QB_A33_A21.pdb
QB_A33_A21.prmtop
QB_A33_A21_sys.xml
run.bat
run.sh
06:06:41 (36688): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:06:41 (36688): 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) : {3835227} normal block at 0x000002448D35DBE0, 8 bytes long.
Data: < 3 D > 00 00 33 8D 44 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000002448D34D9A0, 1080 bytes long.
Data: < 4 > EC 8D 00 00 CD CD CD CD 34 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002448D350C00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:31:29 (35336): wrapper (7.9.26016): starting
08:31:29 (35336): 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) : {1571} normal block at 0x00000186DD1E67B0, 8 bytes long.
Data: < > 00 00 BF DE 86 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x00000186DD1E6F10, 1080 bytes long.
Data: <h > 68 82 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
08:32:37 (33152): wrapper (7.9.26016): starting
08:32:37 (33152): 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) : {1571} normal block at 0x000001E0A2FB62D0, 8 bytes long.
Data: < > 00 00 F8 A2 E0 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001E0A2FB6FD0, 1080 bytes long.
Data: < & > 20 26 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
08:33:48 (36020): wrapper (7.9.26016): starting
08:33:48 (36020): 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
09:10:11 (36020): C:/Windows/system32/cmd.exe exited; CPU time 1901.390625
09:10:11 (36020): 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: 42410736 bytes.
Dumping objects ->
{1659} normal block at 0x0000020A37825290, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1648} normal block at 0x0000020A37825300, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1637} normal block at 0x0000020A378255A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1626} normal block at 0x0000020A37824FF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1615} normal block at 0x0000020A37825220, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1584} normal block at 0x0000020A3780F100, 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) : {1571} normal block at 0x0000020A37826750, 8 bytes long.
Data: < 7 > 00 00 BB 37 0A 02 00 00
{307} normal block at 0x0000020A37825EE0, 8 bytes long.
Data: < o 7 > 00 6F 82 37 0A 02 00 00
{298} normal block at 0x0000020A37811C70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000020A37826250, 16 bytes long.
Data: < n 7 > 08 6E 82 37 0A 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020A37826890, 16 bytes long.
Data: < m 7 > E0 6D 82 37 0A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020A378205E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000020A37826A70, 16 bytes long.
Data: < m 7 > B8 6D 82 37 0A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020A378269D0, 16 bytes long.
Data: < m 7 > 90 6D 82 37 0A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020A378265C0, 16 bytes long.
Data: <hm 7 > 68 6D 82 37 0A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020A37826980, 16 bytes long.
Data: <@m 7 > 40 6D 82 37 0A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020A378251B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000020A37825E90, 16 bytes long.
Data: < 7 > A8 FC 80 37 0A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020A3781F920, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000020A37826930, 16 bytes long.
Data: < 7 > 80 FC 80 37 0A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020A37826480, 16 bytes long.
Data: <X 7 > 58 FC 80 37 0A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020A37825DF0, 16 bytes long.
Data: <0 7 > 30 FC 80 37 0A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020A37825CB0, 16 bytes long.
Data: < 7 > 08 FC 80 37 0A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020A37825BC0, 16 bytes long.
Data: < 7 > E0 FB 80 37 0A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020A37825DA0, 16 bytes long.
Data: < 7 > B8 FB 80 37 0A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020A37820580, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000020A37826520, 16 bytes long.
Data: < 7 > 90 FB 80 37 0A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020A3780FB90, 320 bytes long.
Data: < e 7 7 > 20 65 82 37 0A 02 00 00 80 05 82 37 0A 02 00 00
{277} normal block at 0x0000020A378267F0, 16 bytes long.
Data: < m 7 > 20 6D 82 37 0A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020A37826200, 16 bytes long.
Data: < l 7 > F8 6C 82 37 0A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020A378203A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000020A378261B0, 16 bytes long.
Data: < l 7 > D0 6C 82 37 0A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020A37820520, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000020A37826700, 16 bytes long.
Data: < l 7 > 18 6C 82 37 0A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020A37825D50, 16 bytes long.
Data: < k 7 > F0 6B 82 37 0A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020A37825F80, 16 bytes long.
Data: < k 7 > C8 6B 82 37 0A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020A37825B70, 16 bytes long.
Data: < k 7 > A0 6B 82 37 0A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020A37825D00, 16 bytes long.
Data: <xk 7 > 78 6B 82 37 0A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020A37826A20, 16 bytes long.
Data: <Pk 7 > 50 6B 82 37 0A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020A37826430, 16 bytes long.
Data: <0U 7 > 30 55 82 37 0A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020A37825530, 40 bytes long.
Data: <0d 7 7 > 30 64 82 37 0A 02 00 00 00 F1 80 37 0A 02 00 00
{263} normal block at 0x0000020A37825C60, 16 bytes long.
Data: <0k 7 > 30 6B 82 37 0A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020A37826840, 16 bytes long.
Data: < k 7 > 08 6B 82 37 0A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020A3781FB00, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000020A37826570, 16 bytes long.
Data: < j 7 > E0 6A 82 37 0A 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020A37826AE0, 992 bytes long.
Data: <pe 7 7 > 70 65 82 37 0A 02 00 00 00 FB 81 37 0A 02 00 00
{95} normal block at 0x0000020A37820100, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000020A3781D790, 16 bytes long.
Data: < 7 > C0 BE 80 37 0A 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000020A3780BEC0, 40 bytes long.
Data: < 7 7 > 90 D7 81 37 0A 02 00 00 00 01 82 37 0A 02 00 00
{72} normal block at 0x0000020A3781E3C0, 16 bytes long.
Data: < > 80 EA C6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000020A3781D7E0, 16 bytes long.
Data: <@ > 40 E9 C6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020A3781D5B0, 16 bytes long.
Data: < W > F8 57 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020A3781D6F0, 16 bytes long.
Data: < W > D8 57 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020A3781D880, 16 bytes long.
Data: <P > 50 04 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020A3781D560, 16 bytes long.
Data: <0 > 30 04 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020A3781D510, 16 bytes long.
Data: < > E0 02 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020A3781DA10, 16 bytes long.
Data: < > 10 04 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020A3781D740, 16 bytes long.
Data: <p > 70 04 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020A3781E140, 16 bytes long.
Data: < > 18 C0 C1 F4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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