Task 38603728
| Name | p38_A08_A01_r0_5-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND9186_0 |
| Workunit | 31557951 |
| Created | 11 Apr 2026, 1:39:00 UTC |
| Sent | 11 Apr 2026, 1:39:06 UTC |
| Report deadline | 16 Apr 2026, 1:39:06 UTC |
| Received | 12 Apr 2026, 0:13:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651568 |
| Run time | 9 hours 27 min 37 sec |
| CPU time | 9 hours 20 min 1 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 31,237.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 766.89 MB |
| Peak swap size | 7.10 GB |
| Peak disk usage | 3.12 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:30:52 (82576): wrapper (7.9.26016): starting
00:30:52 (82576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A01_0.pdb
QB_A08_A01_0.xml
QB_A08_A01.inpcrd
QB_A08_A01_input.yaml
QB_A08_A01.pdb
QB_A08_A01.prmtop
QB_A08_A01_sys.xml
run.bat
run.sh
00:30:53 (82576): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:30:53 (82576): 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 'E:\BIONIC_DATA\slots\2\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 'E:\BIONIC_DATA\slots\2\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) : {3835150} normal block at 0x0000019637F8DD20, 8 bytes long.
Data: < 7 > 00 00 F4 37 96 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000019639CB35D0, 1080 bytes long.
Data: < m > E0 6D 01 00 CD CD CD CD 94 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000019637F80CC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
01:51:18 (70924): wrapper (7.9.26016): starting
01:51:18 (70924): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BIONIC_DATA\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1493} normal block at 0x000001DF00F567F0, 8 bytes long.
Data: < < > 00 00 3C 01 DF 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001DF00F56F00, 1080 bytes long.
Data: < > BC E9 00 00 CD CD CD CD 94 01 00 00 00 00 00 00
Object dump complete.
05:45:12 (50436): wrapper (7.9.26016): starting
05:45:12 (50436): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BIONIC_DATA\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1493} normal block at 0x000001FE239C5F30, 8 bytes long.
Data: < # > 00 00 99 23 FE 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001FE239C6F00, 1080 bytes long.
Data: <L > 4C 01 01 00 CD CD CD CD B8 01 00 00 00 00 00 00
Object dump complete.
09:39:05 (13456): wrapper (7.9.26016): starting
09:39:05 (13456): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BIONIC_DATA\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1493} normal block at 0x0000014479596940, 8 bytes long.
Data: < VyD > 00 00 56 79 44 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000014479597000, 1080 bytes long.
Data: <\u > 5C 75 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
13:31:33 (12792): wrapper (7.9.26016): starting
13:31:33 (12792): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BIONIC_DATA\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1493} normal block at 0x000001F26DF062F0, 8 bytes long.
Data: < <n > 00 00 3C 6E F2 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001F26DF06F00, 1080 bytes long.
Data: < > FC 8B 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
15:20:27 (8336): wrapper (7.9.26016): starting
15:20:27 (8336): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BIONIC_DATA\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1493} normal block at 0x0000026107B76B60, 8 bytes long.
Data: < a > 00 00 FF 07 61 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000026107B76FF0, 1080 bytes long.
Data: <PT > 50 54 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
19:09:06 (26544): wrapper (7.9.26016): starting
19:09:06 (26544): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BIONIC_DATA\slots\2\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: Exiting with failure status due to previous errors
19:13:20 (26544): C:/Windows/system32/cmd.exe exited; CPU time 198.015625
19:13:20 (26544): 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: 3756240 bytes.
Dumping objects ->
{1581} normal block at 0x00000219B6134E50, 48 bytes long.
Data: <PATH=E:\BIONIC_D> 50 41 54 48 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44
{1570} normal block at 0x00000219B6130F00, 32 bytes long.
Data: <HOME=E:\BIONIC_D> 48 4F 4D 45 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44
{1559} normal block at 0x00000219B6130EA0, 32 bytes long.
Data: <TMP=E:\BIONIC_DA> 54 4D 50 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 41
{1548} normal block at 0x00000219B6130E40, 32 bytes long.
Data: <TEMP=E:\BIONIC_D> 54 45 4D 50 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44
{1537} normal block at 0x00000219B6130420, 32 bytes long.
Data: <TMPDIR=E:\BIONIC> 54 4D 50 44 49 52 3D 45 3A 5C 42 49 4F 4E 49 43
{1506} normal block at 0x00000219B6134C90, 48 bytes long.
Data: <PATH=E:\BIONIC_D> 50 41 54 48 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44
..\api\boinc_api.cpp(309) : {1493} normal block at 0x00000219B61368A0, 8 bytes long.
Data: < _ > 00 00 5F B6 19 02 00 00
{308} normal block at 0x00000219B61370C0, 8 bytes long.
Data: < x > C0 78 13 B6 19 02 00 00
{299} normal block at 0x00000219B611FC80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x00000219B6136760, 16 bytes long.
Data: < w > C8 77 13 B6 19 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000219B6136800, 16 bytes long.
Data: < w > A0 77 13 B6 19 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000219B6130D20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x00000219B6136DA0, 16 bytes long.
Data: <xw > 78 77 13 B6 19 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000219B6136670, 16 bytes long.
Data: <Pw > 50 77 13 B6 19 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000219B6137340, 16 bytes long.
Data: <(w > 28 77 13 B6 19 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000219B6136F30, 16 bytes long.
Data: < w > 00 77 13 B6 19 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000219B6135390, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x00000219B61367B0, 16 bytes long.
Data: < > C8 0A 12 B6 19 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000219B6131020, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x00000219B6136EE0, 16 bytes long.
Data: < > A0 0A 12 B6 19 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000219B6136620, 16 bytes long.
Data: <x > 78 0A 12 B6 19 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000219B6136CB0, 16 bytes long.
Data: <P > 50 0A 12 B6 19 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000219B61372F0, 16 bytes long.
Data: <( > 28 0A 12 B6 19 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000219B6136710, 16 bytes long.
Data: < > 00 0A 12 B6 19 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000219B61366C0, 16 bytes long.
Data: < > D8 09 12 B6 19 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000219B6130CC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x00000219B6136E90, 16 bytes long.
Data: < > B0 09 12 B6 19 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000219B61209B0, 320 bytes long.
Data: < n > 90 6E 13 B6 19 02 00 00 C0 0C 13 B6 19 02 00 00
{278} normal block at 0x00000219B61371B0, 16 bytes long.
Data: < v > E0 76 13 B6 19 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000219B6136580, 16 bytes long.
Data: < v > B8 76 13 B6 19 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000219B6130A20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x00000219B6137070, 16 bytes long.
Data: < v > 90 76 13 B6 19 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000219B6130BA0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x00000219B6136530, 16 bytes long.
Data: < u > D8 75 13 B6 19 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000219B6136A30, 16 bytes long.
Data: < u > B0 75 13 B6 19 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000219B6136850, 16 bytes long.
Data: < u > 88 75 13 B6 19 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000219B6136B20, 16 bytes long.
Data: <`u > 60 75 13 B6 19 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000219B6136D50, 16 bytes long.
Data: <8u > 38 75 13 B6 19 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000219B6136E40, 16 bytes long.
Data: < u > 10 75 13 B6 19 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000219B6136AD0, 16 bytes long.
Data: <0O > 30 4F 13 B6 19 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000219B6134F30, 40 bytes long.
Data: < j L > D0 6A 13 B6 19 02 00 00 90 4C 13 B6 19 02 00 00
{264} normal block at 0x00000219B6137020, 16 bytes long.
Data: < t > F0 74 13 B6 19 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000219B6136BC0, 16 bytes long.
Data: < t > C8 74 13 B6 19 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000219B61303C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x00000219B61369E0, 16 bytes long.
Data: < t > A0 74 13 B6 19 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000219B61374A0, 992 bytes long.
Data: < i > E0 69 13 B6 19 02 00 00 C0 03 13 B6 19 02 00 00
{96} normal block at 0x00000219B6130C00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x00000219B612E7F0, 16 bytes long.
Data: <@R > 40 52 13 B6 19 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000219B6135240, 40 bytes long.
Data: < > F0 E7 12 B6 19 02 00 00 00 0C 13 B6 19 02 00 00
{73} normal block at 0x00000219B612EDE0, 16 bytes long.
Data: < > 80 EA DD F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000219B612E520, 16 bytes long.
Data: <@ > 40 E9 DD F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000219B612E9D0, 16 bytes long.
Data: < W > F8 57 DA F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000219B612EE30, 16 bytes long.
Data: < W > D8 57 DA F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000219B612EA70, 16 bytes long.
Data: <P > 50 04 DA F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000219B612ED90, 16 bytes long.
Data: <0 > 30 04 DA F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000219B612ECA0, 16 bytes long.
Data: < > E0 02 DA F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000219B612EED0, 16 bytes long.
Data: < > 10 04 DA F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000219B612E980, 16 bytes long.
Data: <p > 70 04 DA F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000219B612E430, 16 bytes long.
Data: < > 18 C0 D8 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra