Task 38615120
| Name | HIF2A_2_A35_A24_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND1740_0 |
| Workunit | 31567422 |
| Created | 17 Apr 2026, 16:46:36 UTC |
| Sent | 17 Apr 2026, 16:46:40 UTC |
| Report deadline | 22 Apr 2026, 16:46:40 UTC |
| Received | 18 Apr 2026, 14:40:37 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648044 |
| Run time | 20 min 3 sec |
| CPU time | 20 min 3 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 82,582.58 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) x86_64-pc-linux-gnu |
| Peak working set size | 427.44 MB |
| Peak swap size | 12.57 GB |
| Peak disk usage | 2.85 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-04-17 18:46:59 (236): wrapper (8.1.26018): starting
2026-04-17 18:47:15 (236): wrapper: running bin/python (bin/conda-unpack)
2026-04-17 18:47:15 (236): wrapper: created child process 238
2026-04-17 18:47:16 (236): bin/python exited; CPU time 0.063960
2026-04-17 18:47:16 (236): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-04-17 18:47:16 (236): wrapper: created child process 239
2026-04-17 18:47:17 (236): bin/tar exited; CPU time 0.253702
2026-04-17 18:47:17 (236): wrapper: running bin/bash (run.sh)
2026-04-17 18:47:17 (236): wrapper: created child process 241
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/home/michael/slots/3/bin
+++ dirname /home/michael/slots/3/bin
++ local full_path_env=/home/michael/slots/3
+++ basename /home/michael/slots/3
++ local env_name=3
++ '[' -n '' ']'
++ export CONDA_PREFIX=/home/michael/slots/3
++ CONDA_PREFIX=/home/michael/slots/3
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/home/michael/slots/3/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(3) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/home/michael/slots/3/etc/conda/activate.d
++ '[' -d /home/michael/slots/3/etc/conda/activate.d ']'
+ export PATH=/home/michael/slots/3:/home/michael/slots/3/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/home/michael/slots/3:/home/michael/slots/3/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/home/michael/slots/3/tmp
+ TMP=/home/michael/slots/3/tmp
+ mkdir -p /home/michael/slots/3/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/home/michael/slots/3/tmp
+ FILE=starting_sample
+ '[' -f starting_sample ']'
+ echo 'starting_sample does not exist.'
+ echo 'Install ATM and deps'
+ python -m pip list
+ python -m pip install pyaml -v
+ python -m pip install --no-dependencies atom-openmm -v
+ python -m pip list
+ echo 'Extract restart'
+ tar xjvf restart.tar.bz2
+ echo 'Run AToM'
+ CONFIG_FILE=QB_A35_A24_input.yaml
+ python bin/rbfe_production QB_A35_A24_input.yaml
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
2026-04-18 16:20:41 (92): wrapper (8.1.26018): starting
2026-04-18 16:20:41 (92): wrapper: running bin/bash (run.sh)
2026-04-18 16:20:41 (92): wrapper: created child process 95
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/home/michael/slots/3/bin
+++ dirname /home/michael/slots/3/bin
++ local full_path_env=/home/michael/slots/3
+++ basename /home/michael/slots/3
++ local env_name=3
++ '[' -n '' ']'
++ export CONDA_PREFIX=/home/michael/slots/3
++ CONDA_PREFIX=/home/michael/slots/3
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/home/michael/slots/3/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(3) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/home/michael/slots/3/etc/conda/activate.d
++ '[' -d /home/michael/slots/3/etc/conda/activate.d ']'
+ export PATH=/home/michael/slots/3:/home/michael/slots/3/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/home/michael/slots/3:/home/michael/slots/3/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/home/michael/slots/3/tmp
+ TMP=/home/michael/slots/3/tmp
+ mkdir -p /home/michael/slots/3/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/home/michael/slots/3/tmp
+ FILE=starting_sample
+ '[' -f starting_sample ']'
+ echo 'starting_sample exists, not extracting restart'
+ echo 'Run AToM'
+ CONFIG_FILE=QB_A35_A24_input.yaml
+ python bin/rbfe_production QB_A35_A24_input.yaml
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
/home/michael/slots/3/lib/python3.11/multiprocessing/resource_tracker.py:254: UserWarning: resource_tracker: There appear to be 3 leaked semaphore objects to clean up at shutdown
warnings.warn('resource_tracker: There appear to be %d '
run.sh: line 34: 104 Segmentation fault (core dumped) python bin/rbfe_production $CONFIG_FILE
2026-04-18 16:39:03 (92): bin/bash exited; CPU time 1137.156612
2026-04-18 16:39:03 (92): app exit status: 0x8b
2026-04-18 16:39:03 (92): called boinc_finish(195)
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra